# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon Jun  8 14:06:07 2020
#   Inital geometry file: a 64 line input string
#   Ligand name: di(pyridin-3-yl)methanone
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: O=C(c1cccnc1)c2cccnc2
#
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
_chem_comp.initial_date
_chem_comp.modified_date
_chem_comp.source
 ZAW  ZAW  di(pyridin-3-yl)methanone  ligand  22  14  .  2021-08-25  2021-08-25  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_ZAW
loop_
_chem_comp_atom.comp_id
_chem_comp_atom.atom_id
_chem_comp_atom.type_symbol
_chem_comp_atom.type_energy
_chem_comp_atom.charge
_chem_comp_atom.partial_charge
_chem_comp_atom.x
_chem_comp_atom.y
_chem_comp_atom.z
 ZAW  C01  C  CR16  0  -0.176   1.3901  -0.9207   0.6985
 ZAW  C06  C  CR16  0  -0.313   2.6363  -1.5223   0.7409
 ZAW  C05  C  CR16  0  -0.052   3.6995  -0.8848   0.1204
 ZAW  N01  N  N     0  -0.399   3.5874   0.2818  -0.5085
 ZAW  C03  C  CR16  0  -0.053   2.3981   0.8607  -0.5315
 ZAW  C04  C  CR6   0  -0.131   1.2582   0.3023   0.0473
 ZAW  C02  C  C     0   0.369  -0.0201   1.0554   0.0009
 ZAW  O01  O  O     0  -0.377  -0.0224   2.2689   0.0002
 ZAW  C07  C  CR6   0  -0.130  -1.2948   0.2966  -0.0459
 ZAW  C08  C  CR16  0  -0.176  -1.4175  -0.9343  -0.6837
 ZAW  C09  C  CR16  0  -0.313  -2.6608  -1.5419  -0.7274
 ZAW  C10  C  CR16  0  -0.052  -3.7309  -0.9017  -0.1217
 ZAW  N02  N  N     0  -0.399  -3.6279   0.2725   0.4945
 ZAW  C12  C  CR16  0  -0.052  -2.4413   0.8566   0.5189
 ZAW  H1   H  HCR6  0   0.290   0.5441  -1.3881   1.1860
 ZAW  H2   H  HCR6  0   0.284   2.7849  -2.4653   1.2471
 ZAW  H3   H  HCR6  0   0.277   4.6862  -1.3335   0.1341
 ZAW  H4   H  HCR6  0   0.276   2.3316   1.8097  -1.0522
 ZAW  H5   H  HCR6  0   0.290  -0.5664  -1.4039  -1.1601
 ZAW  H6   H  HCR6  0   0.284  -2.8021  -2.4914  -1.2239
 ZAW  H7   H  HCR6  0   0.277  -4.7155  -1.3549  -0.1368
 ZAW  H8   H  HCR6  0   0.276  -2.3823   1.8119   1.0289

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
_chem_comp_bond.value_dist_neutron
 ZAW  C10  C09  aromatic  1.386  0.020  1.386
 ZAW  C10  N02  aromatic  1.330  0.020  1.330
 ZAW  C09  C08  aromatic  1.385  0.020  1.385
 ZAW  N02  C12  aromatic  1.323  0.020  1.323
 ZAW  C08  C07  aromatic  1.392  0.020  1.392
 ZAW  C06  C01  aromatic  1.384  0.020  1.384
 ZAW  C06  C05  aromatic  1.386  0.020  1.386
 ZAW  C01  C04  aromatic  1.392  0.020  1.392
 ZAW  C12  C07  aromatic  1.395  0.020  1.395
 ZAW  C07  C02  single    1.484  0.020  1.484
 ZAW  C05  N01  aromatic  1.330  0.020  1.330
 ZAW  C04  C02  single    1.484  0.020  1.484
 ZAW  C04  C03  aromatic  1.395  0.020  1.395
 ZAW  C02  O01  double    1.214  0.020  1.214
 ZAW  N01  C03  aromatic  1.323  0.020  1.323
 ZAW  C01  H1   single    0.930  0.020  1.080
 ZAW  C06  H2   single    0.930  0.020  1.080
 ZAW  C05  H3   single    0.930  0.020  1.080
 ZAW  C03  H4   single    0.930  0.020  1.080
 ZAW  C08  H5   single    0.930  0.020  1.080
 ZAW  C09  H6   single    0.930  0.020  1.080
 ZAW  C10  H7   single    0.930  0.020  1.080
 ZAW  C12  H8   single    0.930  0.020  1.080

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
 ZAW  H1   C01  C04  121.07  3.000
 ZAW  H1   C01  C06  120.13  3.000
 ZAW  C04  C01  C06  118.78  3.000
 ZAW  H2   C06  C05  120.37  3.000
 ZAW  H2   C06  C01  121.15  3.000
 ZAW  C05  C06  C01  118.48  3.000
 ZAW  H3   C05  N01  116.47  3.000
 ZAW  H3   C05  C06  120.14  3.000
 ZAW  N01  C05  C06  123.39  3.000
 ZAW  C03  N01  C05  117.89  3.000
 ZAW  H4   C03  C04  119.96  3.000
 ZAW  H4   C03  N01  116.51  3.000
 ZAW  C04  C03  N01  123.52  3.000
 ZAW  C02  C04  C03  119.18  3.000
 ZAW  C03  C04  C01  117.93  3.000
 ZAW  C02  C04  C01  122.82  3.000
 ZAW  C07  C02  O01  120.64  3.000
 ZAW  O01  C02  C04  120.60  3.000
 ZAW  C07  C02  C04  118.77  3.000
 ZAW  C12  C07  C08  117.91  3.000
 ZAW  C12  C07  C02  119.19  3.000
 ZAW  C08  C07  C02  122.84  3.000
 ZAW  H5   C08  C09  120.12  3.000
 ZAW  H5   C08  C07  121.07  3.000
 ZAW  C09  C08  C07  118.80  3.000
 ZAW  H6   C09  C10  120.36  3.000
 ZAW  H6   C09  C08  121.16  3.000
 ZAW  C10  C09  C08  118.47  3.000
 ZAW  H7   C10  N02  116.47  3.000
 ZAW  H7   C10  C09  120.13  3.000
 ZAW  N02  C10  C09  123.39  3.000
 ZAW  C12  N02  C10  117.89  3.000
 ZAW  H8   C12  N02  116.52  3.000
 ZAW  H8   C12  C07  119.94  3.000
 ZAW  N02  C12  C07  123.53  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
 ZAW  CONST_01  N01  C05  C06  C01    0.00   0.0  0
 ZAW  CONST_02  N01  C03  C04  C01    0.00   0.0  0
 ZAW  CONST_03  C03  C04  C01  C06    0.00   0.0  0
 ZAW  CONST_04  C03  N01  C05  C06    0.00   0.0  0
 ZAW  CONST_05  C04  C01  C06  C05    0.00   0.0  0
 ZAW  CONST_06  C04  C03  N01  C05    0.00   0.0  0
 ZAW  CONST_07  C10  C09  C08  C07    0.00   0.0  0
 ZAW  CONST_08  C10  N02  C12  C07    0.00   0.0  0
 ZAW  CONST_09  N02  C10  C09  C08    0.00   0.0  0
 ZAW  CONST_10  N02  C12  C07  C08    0.00   0.0  0
 ZAW  CONST_11  C12  N02  C10  C09    0.00   0.0  0
 ZAW  CONST_12  C12  C07  C08  C09    0.00   0.0  0
 ZAW  CONST_13  C02  C04  C01  C06  180.00   0.0  0
 ZAW  CONST_14  C02  C04  C03  N01  180.00   0.0  0
 ZAW  CONST_15  C09  C08  C07  C02  180.00   0.0  0
 ZAW  CONST_16  N02  C12  C07  C02  180.00   0.0  0
 ZAW  CONST_17  H3   C05  C06  C01  180.00   0.0  0
 ZAW  CONST_18  H4   C03  C04  C01  180.00   0.0  0
 ZAW  CONST_19  H1   C01  C06  C05  180.00   0.0  0
 ZAW  CONST_20  H2   C06  C05  N01  180.00   0.0  0
 ZAW  CONST_21  H6   C09  C08  C07  180.00   0.0  0
 ZAW  CONST_22  H7   C10  C09  C08  180.00   0.0  0
 ZAW  CONST_23  H8   C12  C07  C08  180.00   0.0  0
 ZAW  CONST_24  H5   C08  C09  C10  180.00   0.0  0
 ZAW  Var_01    C07  C02  C04  C01  -33.55  30.0  2
 ZAW  Var_02    C08  C07  C02  C04  -32.75  30.0  2

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
 ZAW  plan-1  C01  0.020
 ZAW  plan-1  C06  0.020
 ZAW  plan-1  C05  0.020
 ZAW  plan-1  N01  0.020
 ZAW  plan-1  C03  0.020
 ZAW  plan-1  C04  0.020
 ZAW  plan-1  C02  0.020
 ZAW  plan-1  H1   0.020
 ZAW  plan-1  H2   0.020
 ZAW  plan-1  H3   0.020
 ZAW  plan-1  H4   0.020
 ZAW  plan-2  C02  0.020
 ZAW  plan-2  C07  0.020
 ZAW  plan-2  C08  0.020
 ZAW  plan-2  C09  0.020
 ZAW  plan-2  C10  0.020
 ZAW  plan-2  N02  0.020
 ZAW  plan-2  C12  0.020
 ZAW  plan-2  H5   0.020
 ZAW  plan-2  H6   0.020
 ZAW  plan-2  H7   0.020
 ZAW  plan-2  H8   0.020
 ZAW  plan-3  C04  0.020
 ZAW  plan-3  C02  0.020
 ZAW  plan-3  O01  0.020
 ZAW  plan-3  C07  0.020

