# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun Apr 26 16:17:38 2020
#   Inital geometry file: a 116 line input string
#   Ligand name: (6Z)-6-{4-[(2-chlorophenyl)amino]quinazolin-2(1H)-ylidene}cyclohexa-2,4-dien-1-one
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Clc1ccccc1NC2=N\C(Nc3ccccc23)=C4/C=CC=CC4=O
#
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
 O74  O74  (6Z)-6-{4-[(2-chlorophenyl)amino]quinazolin-2(1H)-ylidene}cyclohexa-2,4-dien-1-one  ligand  39  25  .  2021-08-17  2021-08-17  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_O74
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
 O74  CL    CL  CL    0  -0.105   4.1484  -0.2467   1.3629
 O74  CAB   C   CR6   0  -0.112   3.5343   0.9776   0.3047
 O74  CAC   C   CR16  0  -0.216   4.1797   2.2026   0.2404
 O74  CAD   C   CR16  0  -0.263   3.6817   3.1927  -0.5907
 O74  CAG   C   CR16  0  -0.252   2.5548   2.9466  -1.3639
 O74  CAF   C   CR16  0  -0.264   1.9251   1.7149  -1.3100
 O74  CAE   C   CR6   0   0.406   2.4020   0.7161  -0.4656
 O74  NAJ   N   NH1   0  -0.770   1.8057  -0.5544  -0.4082
 O74  C6    C   CR6   0   0.555   0.4959  -0.8019  -0.2528
 O74  N1    N   N     0  -0.491  -0.3207   0.2172  -0.1201
 O74  C5    C   CR66  0  -0.026   0.0271  -2.1716  -0.2274
 O74  CAI   C   CR16  0  -0.311   0.8341  -3.3096  -0.3692
 O74  CAH   C   CR16  0  -0.246   0.2782  -4.5662  -0.3196
 O74  CAK   C   CR16  0  -0.240  -1.1011  -4.7168  -0.1291
 O74  CAO   C   CR16  0  -0.320  -1.9167  -3.6184   0.0051
 O74  C4    C   CR66  0   0.419  -1.3533  -2.3386  -0.0451
 O74  N3    N   NR16  0  -0.767  -2.1356  -1.2304   0.0777
 O74  C2    C   CR6   0   0.585  -1.6270   0.0024   0.0337
 O74  CAS   C   CR6   0  -0.274  -2.5434   1.1043   0.1588
 O74  CAT   C   CR16  0  -0.260  -2.0546   2.4235   0.1202
 O74  CAW   C   CR16  0  -0.303  -2.8970   3.5004   0.2296
 O74  CAY   C   CR16  0  -0.224  -4.2760   3.2673   0.3830
 O74  CAX   C   CR16  0  -0.390  -4.7881   1.9961   0.4226
 O74  CAV   C   CR6   0   0.384  -3.9518   0.8448   0.3118
 O74  OAU   O   O     0  -0.609  -4.4381  -0.3337   0.3457
 O74  HAC   H   HCR6  0   0.286   5.0600   2.3795   0.8428
 O74  HAD   H   HCR6  0   0.272   4.1780   4.1526  -0.6341
 O74  HAG   H   HCR6  0   0.270   2.1687   3.7115  -2.0236
 O74  HAF   H   HCR6  0   0.281   1.0614   1.5246  -1.9300
 O74  HAI   H   HCR6  0   0.267   1.9015  -3.2271  -0.5243
 O74  HAH   H   HCR6  0   0.279   0.9075  -5.4379  -0.4309
 O74  HAK   H   HCR6  0   0.281  -1.5313  -5.7085  -0.0891
 O74  HAO   H   HCR6  0   0.289  -2.9836  -3.7297   0.1463
 O74  HAT   H   HCR6  0   0.256  -0.9890   2.5743   0.0019
 O74  HAW1  H   HCR6  0   0.244  -2.5113   4.5102   0.1977
 O74  HAY   H   HCR6  0   0.253  -4.9510   4.1104   0.4713
 O74  HAX   H   HCR6  0   0.240  -5.8542   1.8392   0.5385
 O74  H3    H   HNR6  0   0.456  -3.1956  -1.2179   0.2002
 O74  H14   H   HNH1  0   0.421   2.4400  -1.3373  -0.4009

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
 O74  CL   CAB   single    1.731  0.020  1.731
 O74  CAB  CAC   aromatic  1.386  0.020  1.386
 O74  CAB  CAE   aromatic  1.394  0.020  1.394
 O74  CAC  CAD   aromatic  1.385  0.020  1.385
 O74  CAC  HAC   single    0.930  0.020  1.080
 O74  CAD  CAG   aromatic  1.389  0.020  1.389
 O74  CAD  HAD   single    0.930  0.020  1.080
 O74  CAG  CAF   aromatic  1.384  0.020  1.384
 O74  CAG  HAG   single    0.930  0.020  1.080
 O74  CAF  CAE   aromatic  1.392  0.020  1.392
 O74  CAF  HAF   single    0.930  0.020  1.080
 O74  CAE  NAJ   single    1.405  0.020  1.405
 O74  NAJ  C6    single    1.342  0.020  1.342
 O74  C6   N1    double    1.313  0.020  1.313
 O74  C6   C5    single    1.448  0.020  1.448
 O74  N1   C2    single    1.333  0.020  1.333
 O74  C5   CAI   aromatic  1.402  0.020  1.402
 O74  C5   C4    aromatic  1.402  0.020  1.402
 O74  CAI  CAH   aromatic  1.375  0.020  1.375
 O74  CAI  HAI   single    0.930  0.020  1.080
 O74  CAH  CAK   aromatic  1.400  0.020  1.400
 O74  CAH  HAH   single    0.930  0.020  1.080
 O74  CAK  CAO   aromatic  1.375  0.020  1.375
 O74  CAK  HAK   single    0.930  0.020  1.080
 O74  CAO  C4    aromatic  1.399  0.020  1.399
 O74  CAO  HAO   single    0.930  0.020  1.080
 O74  C4   N3    single    1.362  0.020  1.362
 O74  N3   C2    single    1.334  0.020  1.334
 O74  N3   H3    single    0.860  0.020  1.020
 O74  C2   CAS   double    1.439  0.020  1.439
 O74  CAS  CAT   single    1.407  0.020  1.407
 O74  CAS  CAV   single    1.440  0.020  1.440
 O74  CAT  CAW   double    1.372  0.020  1.372
 O74  CAT  HAT   single    0.930  0.020  1.080
 O74  CAW  CAY   single    1.407  0.020  1.407
 O74  CAW  HAW1  single    0.930  0.020  1.080
 O74  CAY  CAX   double    1.371  0.020  1.371
 O74  CAY  HAY   single    0.930  0.020  1.080
 O74  CAX  CAV   single    1.427  0.020  1.427
 O74  CAX  HAX   single    0.930  0.020  1.080
 O74  CAV  OAU   double    1.275  0.020  1.275
 O74  NAJ  H14   single    0.860  0.020  1.020

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
 O74  CAE   CAB  CAC  121.22  3.000
 O74  CAE   CAB  CL   119.56  3.000
 O74  CAC   CAB  CL   119.23  3.000
 O74  HAC   CAC  CAD  120.66  3.000
 O74  HAC   CAC  CAB  119.86  3.000
 O74  CAD   CAC  CAB  119.48  3.000
 O74  HAD   CAD  CAG  120.49  3.000
 O74  HAD   CAD  CAC  119.57  3.000
 O74  CAG   CAD  CAC  119.94  3.000
 O74  HAG   CAG  CAF  119.38  3.000
 O74  HAG   CAG  CAD  120.27  3.000
 O74  CAF   CAG  CAD  120.34  3.000
 O74  HAF   CAF  CAE  119.72  3.000
 O74  HAF   CAF  CAG  119.88  3.000
 O74  CAE   CAF  CAG  120.41  3.000
 O74  NAJ   CAE  CAF  121.89  3.000
 O74  NAJ   CAE  CAB  119.46  3.000
 O74  CAF   CAE  CAB  118.61  3.000
 O74  H14   NAJ  C6   118.05  3.000
 O74  H14   NAJ  CAE  115.84  3.000
 O74  C6    NAJ  CAE  125.86  3.000
 O74  C5    C6   N1   122.09  3.000
 O74  C5    C6   NAJ  119.51  3.000
 O74  N1    C6   NAJ  118.41  3.000
 O74  C2    N1   C6   119.76  3.000
 O74  C4    C5   CAI  118.88  3.000
 O74  C4    C5   C6   115.70  3.000
 O74  CAI   C5   C6   125.42  3.000
 O74  HAI   CAI  CAH  118.28  3.000
 O74  HAI   CAI  C5   121.37  3.000
 O74  CAH   CAI  C5   120.36  3.000
 O74  HAH   CAH  CAK  120.05  3.000
 O74  HAH   CAH  CAI  119.87  3.000
 O74  CAK   CAH  CAI  120.09  3.000
 O74  HAK   CAK  CAO  119.53  3.000
 O74  HAK   CAK  CAH  119.69  3.000
 O74  CAO   CAK  CAH  120.78  3.000
 O74  HAO   CAO  C4   119.72  3.000
 O74  HAO   CAO  CAK  121.04  3.000
 O74  C4    CAO  CAK  119.24  3.000
 O74  N3    C4   CAO  120.64  3.000
 O74  N3    C4   C5   118.70  3.000
 O74  CAO   C4   C5   120.66  3.000
 O74  H3    N3   C2   111.81  3.000
 O74  H3    N3   C4   126.19  3.000
 O74  C2    N3   C4   121.99  3.000
 O74  CAS   C2   N3   117.52  3.000
 O74  CAS   C2   N1   120.72  3.000
 O74  N3    C2   N1   121.76  3.000
 O74  CAV   CAS  CAT  120.76  3.000
 O74  CAV   CAS  C2   119.61  3.000
 O74  CAT   CAS  C2   119.62  3.000
 O74  HAT   CAT  CAW  120.25  3.000
 O74  HAT   CAT  CAS  118.39  3.000
 O74  CAW   CAT  CAS  121.36  3.000
 O74  HAW1  CAW  CAY  120.50  3.000
 O74  HAW1  CAW  CAT  120.78  3.000
 O74  CAY   CAW  CAT  118.72  3.000
 O74  HAY   CAY  CAX  119.10  3.000
 O74  HAY   CAY  CAW  119.37  3.000
 O74  CAX   CAY  CAW  121.53  3.000
 O74  HAX   CAX  CAV  117.90  3.000
 O74  HAX   CAX  CAY  120.32  3.000
 O74  CAV   CAX  CAY  121.79  3.000
 O74  OAU   CAV  CAX  121.32  3.000
 O74  OAU   CAV  CAS  122.84  3.000
 O74  CAX   CAV  CAS  115.84  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
 O74  CONST_01  CAG  CAD  CAC  CAB    0.00   0.0  0
 O74  CONST_02  CAG  CAF  CAE  CAB    0.00   0.0  0
 O74  CONST_03  CAF  CAE  CAB  CAC    0.00   0.0  0
 O74  CONST_04  CAF  CAG  CAD  CAC    0.00   0.0  0
 O74  CONST_05  CAE  CAB  CAC  CAD    0.00   0.0  0
 O74  CONST_06  CAE  CAF  CAG  CAD    0.00   0.0  0
 O74  CONST_07  CAK  CAH  CAI  C5     0.00   0.0  0
 O74  CONST_08  CAK  CAO  C4   C5     0.00   0.0  0
 O74  CONST_09  CAO  C4   C5   CAI    0.00   0.0  0
 O74  CONST_10  CAO  CAK  CAH  CAI    0.00   0.0  0
 O74  CONST_11  C4   C5   CAI  CAH    0.00   0.0  0
 O74  CONST_12  C4   CAO  CAK  CAH    0.00   0.0  0
 O74  CONST_13  N3   C2   N1   C6     0.00   0.0  0
 O74  CONST_14  CAS  C2   N1   C6   180.00   0.0  0
 O74  CONST_15  C4   N3   C2   N1     0.00   0.0  0
 O74  CONST_16  C2   N1   C6   C5     0.00   0.0  0
 O74  CONST_17  CAS  C2   N3   C4   180.00   0.0  0
 O74  CONST_18  CAD  CAC  CAB  CL   180.00   0.0  0
 O74  CONST_19  CAF  CAE  CAB  CL   180.00   0.0  0
 O74  CONST_20  NAJ  CAE  CAB  CAC  180.00   0.0  0
 O74  CONST_21  NAJ  CAE  CAF  CAG  180.00   0.0  0
 O74  CONST_24  N1   C6   NAJ  CAE    0.00   0.0  0
 O74  CONST_25  C5   C6   NAJ  CAE  180.00   0.0  0
 O74  CONST_26  C2   N1   C6   NAJ  180.00   0.0  0
 O74  CONST_27  HAD  CAD  CAC  CAB  180.00   0.0  0
 O74  CONST_28  HAF  CAF  CAE  CAB  180.00   0.0  0
 O74  CONST_29  HAG  CAG  CAD  CAC  180.00   0.0  0
 O74  CONST_30  HAC  CAC  CAD  CAG  180.00   0.0  0
 O74  CONST_31  HAI  CAI  C5   C6     0.00   0.0  0
 O74  CONST_32  HAH  CAH  CAI  C5   180.00   0.0  0
 O74  CONST_33  HAO  CAO  C4   C5   180.00   0.0  0
 O74  CONST_34  HAK  CAK  CAH  CAI  180.00   0.0  0
 O74  CONST_35  H3   N3   C2   N1   180.00   0.0  0
 O74  Var_01    CAT  CAS  C2   N1    -0.09  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
 O74  plan-1  CL    0.020
 O74  plan-1  CAB   0.020
 O74  plan-1  CAC   0.020
 O74  plan-1  CAD   0.020
 O74  plan-1  CAG   0.020
 O74  plan-1  CAF   0.020
 O74  plan-1  CAE   0.020
 O74  plan-1  NAJ   0.020
 O74  plan-1  HAC   0.020
 O74  plan-1  HAD   0.020
 O74  plan-1  HAG   0.020
 O74  plan-1  HAF   0.020
 O74  plan-2  C2    0.020
 O74  plan-2  CAS   0.020
 O74  plan-2  CAT   0.020
 O74  plan-2  CAW   0.020
 O74  plan-2  CAY   0.020
 O74  plan-2  CAX   0.020
 O74  plan-2  CAV   0.020
 O74  plan-2  OAU   0.020
 O74  plan-2  HAT   0.020
 O74  plan-2  HAW1  0.020
 O74  plan-2  HAY   0.020
 O74  plan-2  HAX   0.020
 O74  plan-3  CAE   0.020
 O74  plan-3  NAJ   0.020
 O74  plan-3  C6    0.020
 O74  plan-3  N1    0.020
 O74  plan-3  C5    0.020
 O74  plan-3  CAI   0.020
 O74  plan-3  CAH   0.020
 O74  plan-3  CAK   0.020
 O74  plan-3  CAO   0.020
 O74  plan-3  C4    0.020
 O74  plan-3  N3    0.020
 O74  plan-3  C2    0.020
 O74  plan-3  CAS   0.020
 O74  plan-3  HAI   0.020
 O74  plan-3  HAH   0.020
 O74  plan-3  HAK   0.020
 O74  plan-3  HAO   0.020
 O74  plan-3  H3    0.020
 O74  plan-3  H14   0.020

