I have an NAD cofactor. Coordinates attached; they were generated by
running libcheck on the CCP4 dictionary file NAD.cif (standard file
taken from CCP4 6.1.0). I am trying to rotate various torsional angles.
I am using the "Edit Chi Angles" feature of Coot 0.6-pre-1. Is this the
best way? Behaviour seems a bit irregular. I frequently see this message
(such as when attempting to rotate about var_2 NN1 <--> NC1*):
first atom : NN1: not found in residue
WARNING:: failure to find all atom pair in residue atoms!
Atom NN1 is in my file (attached). So is every other atom which appears
in a torsion line with NN1 in the .cif file.
If I choose the top listed bond (var_1 NC7 <--> NC3), the nicotinamide
ring rotates, but the rest of the dinucleotide doesn't.
Attempting var_8 gives a CHI readout, but I can't see anything moving.
Same for var_9.
Cheers,
-
=======================================================================
You can't possibly be a scientist if you mind people
thinking that you're a fool. - Wonko the Sane
=======================================================================
David J. Schuller
modern man in a post-modern world
MacCHESS, Cornell University
[email protected]
ATOM 1 NO7 NAD A 1 0.000 0.000 0.000 1.00 20.00 O
ATOM 2 NC7 NAD A 1 0.986 1.010 0.066 1.00 20.00 C
ATOM 3 NN7 NAD A 1 2.264 0.661 0.123 1.00 20.00 N
ATOM 6 NC3 NAD A 1 0.588 2.438 0.051 1.00 20.00 C
ATOM 7 NC4 NAD A 1 -0.737 2.770 0.244 1.00 20.00 C
ATOM 9 NC5 NAD A 1 -1.049 4.111 0.230 1.00 20.00 C
ATOM 11 NC6 NAD A 1 -0.094 5.090 0.042 1.00 20.00 C
ATOM 13 NC2 NAD A 1 1.527 3.446 -0.147 1.00 20.00 C
ATOM 15 NN1 NAD A 1 1.195 4.766 -0.150 1.00 20.00 N
ATOM 16 NC1* NAD A 1 2.221 5.786 -0.370 1.00 20.00 C
ATOM 18 NC2* NAD A 1 1.763 6.840 -1.365 1.00 20.00 C
ATOM 20 NO2* NAD A 1 2.558 6.768 -2.519 1.00 20.00 O
ATOM 22 NC3* NAD A 1 1.875 8.201 -0.658 1.00 20.00 C
ATOM 24 NO3* NAD A 1 2.789 9.047 -1.317 1.00 20.00 O
ATOM 26 NO4* NAD A 1 2.550 6.464 0.832 1.00 20.00 O
ATOM 27 NC4* NAD A 1 2.438 7.884 0.733 1.00 20.00 C
ATOM 29 NC5* NAD A 1 1.589 8.323 1.928 1.00 20.00 C
ATOM 32 NO5* NAD A 1 0.283 7.838 1.811 1.00 20.00 O
ATOM 33 NP NAD A 1 -0.861 7.976 2.917 1.00 20.00 P
ATOM 34 NO1 NAD A 1 -2.086 7.327 2.393 1.00 20.00 O
ATOM 35 NO2 NAD A 1 -0.343 7.583 4.244 1.00 20.00 O
ATOM 36 O3 NAD A 1 -1.143 9.553 2.862 1.00 20.00 O
ATOM 37 AP NAD A 1 -2.060 10.247 3.976 1.00 20.00 P
ATOM 38 AO1 NAD A 1 -2.821 11.380 3.407 1.00 20.00 O
ATOM 39 AO2 NAD A 1 -2.959 9.251 4.599 1.00 20.00 O
ATOM 40 AO5* NAD A 1 -0.988 10.748 5.044 1.00 20.00 O
ATOM 41 AC5* NAD A 1 0.055 11.614 4.702 1.00 20.00 C
ATOM 44 AC4* NAD A 1 0.566 12.256 5.988 1.00 20.00 C
ATOM 46 AO4* NAD A 1 1.597 13.153 5.579 1.00 20.00 O
ATOM 47 AC1* NAD A 1 1.502 14.414 6.212 1.00 20.00 C
ATOM 49 AC2* NAD A 1 0.221 14.422 7.029 1.00 20.00 C
ATOM 51 AO2* NAD A 1 0.520 14.729 8.366 1.00 20.00 O
ATOM 53 AC3* NAD A 1 -0.412 13.032 6.866 1.00 20.00 C
ATOM 55 AO3* NAD A 1 -0.587 12.391 8.108 1.00 20.00 O
ATOM 57 AN9 NAD A 1 1.512 15.495 5.237 1.00 20.00 N
ATOM 58 AC8 NAD A 1 0.492 15.869 4.414 1.00 20.00 C
ATOM 60 AN7 NAD A 1 0.920 16.921 3.701 1.00 20.00 N
ATOM 61 AC5 NAD A 1 2.181 17.233 4.029 1.00 20.00 C
ATOM 62 AC6 NAD A 1 3.036 18.216 3.566 1.00 20.00 C
ATOM 63 AN6 NAD A 1 2.658 19.073 2.623 1.00 20.00 N
ATOM 66 AC4 NAD A 1 2.580 16.341 5.009 1.00 20.00 C
ATOM 67 AN3 NAD A 1 3.831 16.437 5.520 1.00 20.00 N
ATOM 68 AC2 NAD A 1 4.702 17.412 5.081 1.00 20.00 C
ATOM 70 AN1 NAD A 1 4.308 18.303 4.103 1.00 20.00 N
#
data_comp_list
loop_
_chem_comp.id
_chem_comp.three_letter_code
_chem_comp.name
_chem_comp.group
_chem_comp.number_atoms_all
_chem_comp.number_atoms_nh
_chem_comp.desc_level
NAD . 'NICOTINAMIDE-ADENINE-DINUCLEOTIDE ' non-polymer 71 44 .
#
data_comp_NAD
#
loop_
_chem_comp_atom.comp_id
_chem_comp_atom.atom_id
_chem_comp_atom.type_symbol
_chem_comp_atom.type_energy
_chem_comp_atom.partial_charge
NAD NO7 O O 0.000
NAD NC7 C C 0.000
NAD NN7 N NH2 0.000
NAD NH72 H HNH2 0.000
NAD NH71 H HNH2 0.000
NAD NC3 C CR6 0.000
NAD NC4 C CR16 0.000
NAD NH4 H HCR6 0.000
NAD NC5 C CR16 0.000
NAD NH5 H HCR6 0.000
NAD NC6 C CR16 0.000
NAD NH6 H HCR6 0.000
NAD NC2 C CR16 0.000
NAD NH2 H HCR6 0.000
NAD NN1 N NR6 0.000
NAD NC1* C CH1 0.000
NAD NH1* H HCH1 0.000
NAD NC2* C CH1 0.000
NAD NH2* H HCH1 0.000
NAD NO2* O OH1 0.000
NAD NHO2 H HOH1 0.000
NAD NC3* C CH1 0.000
NAD NH3* H HCH1 0.000
NAD NO3* O OH1 0.000
NAD NHO3 H HOH1 0.000
NAD NO4* O O2 0.000
NAD NC4* C CH1 0.000
NAD NH4* H HCH1 0.000
NAD NC5* C CH2 0.000
NAD NH51 H HCH2 0.000
NAD NH52 H HCH2 0.000
NAD NO5* O O2 0.000
NAD NP P P 0.000
NAD NO1 O OP 0.000
NAD NO2 O OP 0.000
NAD O3 O O2 0.000
NAD AP P P 0.000
NAD AO1 O OP 0.000
NAD AO2 O OP 0.000
NAD AO5* O O2 0.000
NAD AC5* C CH2 0.000
NAD AH51 H HCH2 0.000
NAD AH52 H HCH2 0.000
NAD AC4* C CH1 0.000
NAD AH4* H HCH1 0.000
NAD AO4* O O2 0.000
NAD AC1* C CH1 0.000
NAD AH1* H HCH1 0.000
NAD AC2* C CH1 0.000
NAD AH2* H HCH1 0.000
NAD AO2* O OH1 0.000
NAD AHO2 H HOH1 0.000
NAD AC3* C CH1 0.000
NAD AH3* H HCH1 0.000
NAD AO3* O OH1 0.000
NAD AHO3 H HOH1 0.000
NAD AN9 N NR5 0.000
NAD AC8 C CR15 0.000
NAD AH8 H HCR5 0.000
NAD AN7 N NR15 0.000
NAD AC5 C CR56 0.000
NAD AC6 C CR6 0.000
NAD AN6 N NH2 0.000
NAD AH62 H HNH2 0.000
NAD AH61 H HNH2 0.000
NAD AC4 C CR56 0.000
NAD AN3 N NR16 0.000
NAD AC2 C CR16 0.000
NAD AH2 H HCR6 0.000
NAD AN1 N NR16 0.000
loop_
_chem_comp_tree.comp_id
_chem_comp_tree.atom_id
_chem_comp_tree.atom_back
_chem_comp_tree.atom_forward
_chem_comp_tree.connect_type
NAD NO7 n/a NC7 START
NAD NC7 NO7 NC3 .
NAD NN7 NC7 NH71 .
NAD NH72 NN7 . .
NAD NH71 NN7 . .
NAD NC3 NC7 NC2 .
NAD NC4 NC3 NC5 .
NAD NH4 NC4 . .
NAD NC5 NC4 NC6 .
NAD NH5 NC5 . .
NAD NC6 NC5 NH6 .
NAD NH6 NC6 . .
NAD NC2 NC3 NN1 .
NAD NH2 NC2 . .
NAD NN1 NC2 NC1* .
NAD NC1* NN1 NO4* .
NAD NH1* NC1* . .
NAD NC2* NC1* NC3* .
NAD NH2* NC2* . .
NAD NO2* NC2* NHO2 .
NAD NHO2 NO2* . .
NAD NC3* NC2* NO3* .
NAD NH3* NC3* . .
NAD NO3* NC3* NHO3 .
NAD NHO3 NO3* . .
NAD NO4* NC1* NC4* .
NAD NC4* NO4* NC5* .
NAD NH4* NC4* . .
NAD NC5* NC4* NO5* .
NAD NH51 NC5* . .
NAD NH52 NC5* . .
NAD NO5* NC5* NP .
NAD NP NO5* O3 .
NAD NO1 NP . .
NAD NO2 NP . .
NAD O3 NP AP .
NAD AP O3 AO5* .
NAD AO1 AP . .
NAD AO2 AP . .
NAD AO5* AP AC5* .
NAD AC5* AO5* AC4* .
NAD AH51 AC5* . .
NAD AH52 AC5* . .
NAD AC4* AC5* AO4* .
NAD AH4* AC4* . .
NAD AO4* AC4* AC1* .
NAD AC1* AO4* AN9 .
NAD AH1* AC1* . .
NAD AC2* AC1* AC3* .
NAD AH2* AC2* . .
NAD AO2* AC2* AHO2 .
NAD AHO2 AO2* . .
NAD AC3* AC2* AO3* .
NAD AH3* AC3* . .
NAD AO3* AC3* AHO3 .
NAD AHO3 AO3* . .
NAD AN9 AC1* AC8 .
NAD AC8 AN9 AN7 .
NAD AH8 AC8 . .
NAD AN7 AC8 AC5 .
NAD AC5 AN7 AC4 .
NAD AC6 AC5 AN6 .
NAD AN6 AC6 AH61 .
NAD AH62 AN6 . .
NAD AH61 AN6 . .
NAD AC4 AC5 AN3 .
NAD AN3 AC4 AC2 .
NAD AC2 AN3 AN1 .
NAD AH2 AC2 . .
NAD AN1 AC2 . END
loop_
_chem_comp_bond.comp_id
_chem_comp_bond.atom_id_1
_chem_comp_bond.atom_id_2
_chem_comp_bond.type
_chem_comp_bond.value_dist
_chem_comp_bond.value_dist_esd
NAD NC7 NO7 coval 1.410 0.020
NAD NN7 NC7 coval 1.332 0.020
NAD NH72 NN7 coval 1.015 0.020
NAD NH71 NN7 coval 1.015 0.020
NAD NC3 NC7 coval 1.500 0.020
NAD NC4 NC3 coval 1.390 0.020
NAD NH4 NC4 coval 1.090 0.020
NAD NC5 NC4 coval 1.390 0.020
NAD NH5 NC5 coval 1.090 0.020
NAD NC6 NC5 coval 1.390 0.020
NAD NH6 NC6 coval 1.090 0.020
NAD NC2 NC3 coval 1.390 0.020
NAD NH2 NC2 coval 1.090 0.020
NAD NN1 NC2 coval 1.365 0.020
NAD NN1 NC6 coval 1.365 0.020
NAD NC1* NN1 coval 1.475 0.020
NAD NH1* NC1* coval 1.090 0.020
NAD NC2* NC1* coval 1.524 0.020
NAD NH2* NC2* coval 1.090 0.020
NAD NO2* NC2* coval 1.410 0.020
NAD NHO2 NO2* coval 0.980 0.020
NAD NC3* NC2* coval 1.524 0.020
NAD NH3* NC3* coval 1.090 0.020
NAD NO3* NC3* coval 1.410 0.020
NAD NHO3 NO3* coval 0.980 0.020
NAD NO4* NC1* coval 1.410 0.020
NAD NC4* NO4* coval 1.410 0.020
NAD NC4* NC3* coval 1.524 0.020
NAD NH4* NC4* coval 1.090 0.020
NAD NC5* NC4* coval 1.524 0.020
NAD NH51 NC5* coval 1.090 0.020
NAD NH52 NC5* coval 1.090 0.020
NAD NO5* NC5* coval 1.410 0.020
NAD NP NO5* coval 1.610 0.020
NAD NO1 NP coval 1.480 0.020
NAD NO2 NP coval 1.480 0.020
NAD O3 NP coval 1.610 0.020
NAD AP O3 coval 1.610 0.020
NAD AO1 AP coval 1.480 0.020
NAD AO2 AP coval 1.480 0.020
NAD AO5* AP coval 1.610 0.020
NAD AC5* AO5* coval 1.410 0.020
NAD AH51 AC5* coval 1.090 0.020
NAD AH52 AC5* coval 1.090 0.020
NAD AC4* AC5* coval 1.524 0.020
NAD AC4* AC3* coval 1.524 0.020
NAD AH4* AC4* coval 1.090 0.020
NAD AO4* AC4* coval 1.410 0.020
NAD AC1* AO4* coval 1.410 0.020
NAD AH1* AC1* coval 1.090 0.020
NAD AC2* AC1* coval 1.524 0.020
NAD AH2* AC2* coval 1.090 0.020
NAD AO2* AC2* coval 1.410 0.020
NAD AHO2 AO2* coval 0.980 0.020
NAD AC3* AC2* coval 1.524 0.020
NAD AH3* AC3* coval 1.090 0.020
NAD AO3* AC3* coval 1.410 0.020
NAD AHO3 AO3* coval 0.980 0.020
NAD AN9 AC1* coval 1.475 0.020
NAD AN9 AC4 coval 1.375 0.020
NAD AC8 AN9 coval 1.370 0.020
NAD AH8 AC8 coval 1.090 0.020
NAD AN7 AC8 coval 1.350 0.020
NAD AC5 AN7 coval 1.350 0.020
NAD AC6 AC5 coval 1.390 0.020
NAD AC6 AN1 coval 1.380 0.020
NAD AN6 AC6 coval 1.330 0.020
NAD AH62 AN6 coval 1.015 0.020
NAD AH61 AN6 coval 1.015 0.020
NAD AC4 AC5 coval 1.390 0.020
NAD AN3 AC4 coval 1.355 0.020
NAD AC2 AN3 coval 1.380 0.020
NAD AH2 AC2 coval 1.090 0.020
NAD AN1 AC2 coval 1.380 0.020
loop_
_chem_comp_angle.comp_id
_chem_comp_angle.atom_id_1
_chem_comp_angle.atom_id_2
_chem_comp_angle.atom_id_3
_chem_comp_angle.value_angle
_chem_comp_angle.value_angle_esd
NAD NO7 NC7 NN7 123.000 3.000
NAD NO7 NC7 NC3 120.500 3.000
NAD NN7 NC7 NC3 120.000 3.000
NAD NC7 NN7 NH72 120.000 3.000
NAD NC7 NN7 NH71 120.000 3.000
NAD NH72 NN7 NH71 120.000 3.000
NAD NC7 NC3 NC4 120.000 3.000
NAD NC7 NC3 NC2 120.000 3.000
NAD NC4 NC3 NC2 120.000 3.000
NAD NC3 NC4 NH4 120.000 3.000
NAD NC3 NC4 NC5 120.000 3.000
NAD NH4 NC4 NC5 120.000 3.000
NAD NC4 NC5 NH5 120.000 3.000
NAD NC4 NC5 NC6 120.000 3.000
NAD NH5 NC5 NC6 120.000 3.000
NAD NC5 NC6 NH6 120.000 3.000
NAD NC5 NC6 NN1 120.000 3.000
NAD NH6 NC6 NN1 120.000 3.000
NAD NC3 NC2 NH2 120.000 3.000
NAD NC3 NC2 NN1 120.000 3.000
NAD NH2 NC2 NN1 120.000 3.000
NAD NC2 NN1 NC1* 120.000 3.000
NAD NC2 NN1 NC6 120.000 3.000
NAD NC1* NN1 NC6 120.000 3.000
NAD NN1 NC1* NH1* 109.470 3.000
NAD NN1 NC1* NC2* 109.470 3.000
NAD NN1 NC1* NO4* 109.470 3.000
NAD NH1* NC1* NC2* 108.340 3.000
NAD NH1* NC1* NO4* 109.470 3.000
NAD NC2* NC1* NO4* 109.470 3.000
NAD NC1* NC2* NH2* 108.340 3.000
NAD NC1* NC2* NO2* 109.470 3.000
NAD NC1* NC2* NC3* 111.000 3.000
NAD NH2* NC2* NO2* 109.470 3.000
NAD NH2* NC2* NC3* 108.340 3.000
NAD NO2* NC2* NC3* 109.470 3.000
NAD NC2* NO2* NHO2 109.470 3.000
NAD NC2* NC3* NH3* 108.340 3.000
NAD NC2* NC3* NO3* 109.470 3.000
NAD NC2* NC3* NC4* 111.000 3.000
NAD NH3* NC3* NO3* 109.470 3.000
NAD NH3* NC3* NC4* 108.340 3.000
NAD NO3* NC3* NC4* 109.470 3.000
NAD NC3* NO3* NHO3 109.470 3.000
NAD NC1* NO4* NC4* 111.800 3.000
NAD NO4* NC4* NH4* 109.470 3.000
NAD NO4* NC4* NC5* 109.470 3.000
NAD NO4* NC4* NC3* 109.470 3.000
NAD NH4* NC4* NC5* 108.340 3.000
NAD NH4* NC4* NC3* 108.340 3.000
NAD NC5* NC4* NC3* 111.000 3.000
NAD NC4* NC5* NH51 109.470 3.000
NAD NC4* NC5* NH52 109.470 3.000
NAD NC4* NC5* NO5* 109.470 3.000
NAD NH51 NC5* NH52 107.900 3.000
NAD NH51 NC5* NO5* 109.470 3.000
NAD NH52 NC5* NO5* 109.470 3.000
NAD NC5* NO5* NP 120.500 3.000
NAD NO5* NP NO1 108.200 3.000
NAD NO5* NP NO2 108.200 3.000
NAD NO5* NP O3 102.600 3.000
NAD NO1 NP NO2 119.900 3.000
NAD NO1 NP O3 108.200 3.000
NAD NO2 NP O3 108.200 3.000
NAD NP O3 AP 120.500 3.000
NAD O3 AP AO1 108.200 3.000
NAD O3 AP AO2 109.500 3.000
NAD O3 AP AO5* 102.600 3.000
NAD AO1 AP AO2 109.500 3.000
NAD AO1 AP AO5* 108.200 3.000
NAD AO2 AP AO5* 109.500 3.000
NAD AP AO5* AC5* 120.500 3.000
NAD AO5* AC5* AH51 109.470 3.000
NAD AO5* AC5* AH52 109.470 3.000
NAD AO5* AC5* AC4* 109.470 3.000
NAD AH51 AC5* AH52 107.900 3.000
NAD AH51 AC5* AC4* 109.470 3.000
NAD AH52 AC5* AC4* 109.470 3.000
NAD AC5* AC4* AH4* 108.340 3.000
NAD AC5* AC4* AO4* 109.470 3.000
NAD AC5* AC4* AC3* 111.000 3.000
NAD AH4* AC4* AO4* 109.470 3.000
NAD AH4* AC4* AC3* 108.340 3.000
NAD AO4* AC4* AC3* 109.470 3.000
NAD AC4* AO4* AC1* 111.800 3.000
NAD AO4* AC1* AH1* 109.470 3.000
NAD AO4* AC1* AC2* 109.470 3.000
NAD AO4* AC1* AN9 109.470 3.000
NAD AH1* AC1* AC2* 108.340 3.000
NAD AH1* AC1* AN9 109.470 3.000
NAD AC2* AC1* AN9 109.470 3.000
NAD AC1* AC2* AH2* 108.340 3.000
NAD AC1* AC2* AO2* 109.470 3.000
NAD AC1* AC2* AC3* 111.000 3.000
NAD AH2* AC2* AO2* 109.470 3.000
NAD AH2* AC2* AC3* 108.340 3.000
NAD AO2* AC2* AC3* 109.470 3.000
NAD AC2* AO2* AHO2 109.470 3.000
NAD AC2* AC3* AH3* 108.340 3.000
NAD AC2* AC3* AO3* 109.470 3.000
NAD AC2* AC3* AC4* 111.000 3.000
NAD AH3* AC3* AO3* 109.470 3.000
NAD AH3* AC3* AC4* 108.340 3.000
NAD AO3* AC3* AC4* 109.470 3.000
NAD AC3* AO3* AHO3 109.470 3.000
NAD AC1* AN9 AC8 126.000 3.000
NAD AC1* AN9 AC4 126.000 3.000
NAD AC8 AN9 AC4 108.000 3.000
NAD AN9 AC8 AH8 126.000 3.000
NAD AN9 AC8 AN7 108.000 3.000
NAD AH8 AC8 AN7 126.000 3.000
NAD AC8 AN7 AC5 108.000 3.000
NAD AN7 AC5 AC6 132.000 3.000
NAD AN7 AC5 AC4 108.000 3.000
NAD AC6 AC5 AC4 120.000 3.000
NAD AC5 AC6 AN6 120.000 3.000
NAD AC5 AC6 AN1 120.000 3.000
NAD AN6 AC6 AN1 120.000 3.000
NAD AC6 AN6 AH62 120.000 3.000
NAD AC6 AN6 AH61 120.000 3.000
NAD AH62 AN6 AH61 120.000 3.000
NAD AC5 AC4 AN3 120.000 3.000
NAD AC5 AC4 AN9 108.000 3.000
NAD AN3 AC4 AN9 132.000 3.000
NAD AC4 AN3 AC2 120.000 3.000
NAD AN3 AC2 AH2 120.000 3.000
NAD AN3 AC2 AN1 120.000 3.000
NAD AH2 AC2 AN1 120.000 3.000
NAD AC2 AN1 AC6 120.000 3.000
loop_
_chem_comp_tor.comp_id
_chem_comp_tor.id
_chem_comp_tor.atom_id_1
_chem_comp_tor.atom_id_2
_chem_comp_tor.atom_id_3
_chem_comp_tor.atom_id_4
_chem_comp_tor.value_angle
_chem_comp_tor.value_angle_esd
_chem_comp_tor.period
NAD CONST_1 NO7 NC7 NN7 NH71 180.000 0.000 0
NAD var_1 NO7 NC7 NC3 NC2 -169.234 20.000 1
NAD CONST_2 NC7 NC3 NC4 NC5 180.000 0.000 0
NAD CONST_3 NC3 NC4 NC5 NC6 0.000 0.000 0
NAD CONST_4 NC4 NC5 NC6 NN1 0.000 0.000 0
NAD CONST_5 NC7 NC3 NC2 NN1 180.000 0.000 0
NAD CONST_6 NC3 NC2 NN1 NC1* 180.000 0.000 0
NAD CONST_7 NC3 NC2 NN1 NC6 0.000 0.000 0
NAD var_2 NC2 NN1 NC1* NO4* -101.864 20.000 1
NAD var_3 NN1 NC1* NC2* NC3* 170.678 20.000 3
NAD var_4 NC1* NC2* NO2* NHO2 0.000 20.000 1
NAD var_5 NC1* NC2* NC3* NO3* 85.599 20.000 3
NAD var_6 NC1* NC2* NC3* NC4* -30.607 20.000 3
NAD var_7 NC2* NC3* NO3* NHO3 0.000 20.000 1
NAD var_8 NN1 NC1* NO4* NC4* -160.456 20.000 1
NAD var_9 NC1* NO4* NC4* NC5* 134.250 20.000 1
NAD var_10 NC1* NO4* NC4* NC3* 10.175 20.000 1
NAD var_11 NO4* NC4* NC5* NO5* -64.739 20.000 3
NAD var_12 NC4* NC5* NO5* NP 170.696 20.000 1
NAD var_13 NC5* NO5* NP O3 68.497 20.000 1
NAD var_14 NO5* NP O3 AP -172.620 20.000 1
NAD var_15 NP O3 AP AO5* 98.283 20.000 1
NAD var_17 O3 AP AO5* AC5* 54.179 20.000 1
NAD var_18 AP AO5* AC5* AC4* 163.997 20.000 1
NAD var_19 AO5* AC5* AC4* AO4* -173.571 20.000 3
NAD var_20 AO5* AC5* AC4* AC3* -63.785 20.000 3
NAD var_21 AC5* AC4* AO4* AC1* 141.336 20.000 1
NAD var_22 AC4* AO4* AC1* AN9 -172.888 20.000 1
NAD var_23 AO4* AC1* AC2* AC3* 34.107 20.000 3
NAD var_24 AC1* AC2* AO2* AHO2 0.000 20.000 1
NAD var_25 AC1* AC2* AC3* AO3* 104.621 20.000 3
NAD var_26 AC1* AC2* AC3* AC4* -15.399 20.000 3
NAD var_27 AC2* AC3* AO3* AHO3 0.000 20.000 1
NAD var_28 AO4* AC1* AN9 AC8 77.458 20.000 1
NAD var_29 AO4* AC1* AN9 AC4 -100.378 20.000 1
NAD CONST_8 AC1* AN9 AC8 AN7 180.000 0.000 0
NAD CONST_9 AN9 AC8 AN7 AC5 0.000 0.000 0
NAD CONST_10 AC8 AN7 AC5 AC4 0.000 0.000 0
NAD CONST_11 AN7 AC5 AC6 AN6 0.000 0.000 0
NAD CONST_12 AN7 AC5 AC6 AN1 180.000 0.000 0
NAD var_30 AC5 AC6 AN6 AH61 0.000 20.000 1
NAD CONST_13 AN7 AC5 AC4 AN3 180.000 0.000 0
NAD CONST_14 AN7 AC5 AC4 AN9 0.000 0.000 0
NAD CONST_15 AC5 AC4 AN3 AC2 0.000 0.000 0
NAD CONST_16 AC4 AN3 AC2 AN1 0.000 0.000 0
NAD CONST_17 AN3 AC2 AN1 AC6 0.000 0.000 0
loop_
_chem_comp_chir.comp_id
_chem_comp_chir.id
_chem_comp_chir.atom_id_centre
_chem_comp_chir.atom_id_1
_chem_comp_chir.atom_id_2
_chem_comp_chir.atom_id_3
_chem_comp_chir.volume_sign
NAD chir_01 AC4* AC5* AO4* AC3* negativ
NAD chir_02 AC3* AC4* AO3* AC2* negativ
NAD chir_03 AC2* AC3* AO2* AC1* negativ
NAD chir_04 AC1* AO4* AC2* AN9 positiv
NAD chir_05 NC4* NC5* NO4* NC3* negativ
NAD chir_06 NC3* NC4* NO3* NC2* negativ
NAD chir_07 NC2* NC3* NO2* NC1* negativ
NAD chir_08 NC1* NO4* NC2* NN1 positiv
loop_
_chem_comp_plane_atom.comp_id
_chem_comp_plane_atom.plane_id
_chem_comp_plane_atom.atom_id
_chem_comp_plane_atom.dist_esd
NAD plan-1 AN9 0.020
NAD plan-1 AC1* 0.020
NAD plan-1 AC8 0.020
NAD plan-1 AC4 0.020
NAD plan-1 AN7 0.020
NAD plan-1 AC5 0.020
NAD plan-1 AC6 0.020
NAD plan-1 AN1 0.020
NAD plan-1 AC2 0.020
NAD plan-1 AN3 0.020
NAD plan-2 NN1 0.020
NAD plan-2 NC1* 0.020
NAD plan-2 NC2 0.020
NAD plan-2 NC6 0.020
NAD plan-2 NC3 0.020
NAD plan-2 NC4 0.020
NAD plan-2 NC5 0.020
NAD plan-3 NC7 0.020
NAD plan-3 NC3 0.020
NAD plan-3 NO7 0.020
NAD plan-3 NN7 0.020
