# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun May 10 21:19:51 2020
#   Inital geometry file: a 137 line input string
#   Ligand name: 1-[(6,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-(2-hydroxyethyl)-3-(3-methoxyphenyl)thiourea
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COc1cccc(NC(=S)N(CCO)CC2=Cc3cc(C)c(C)cc3NC2=O)c1
#
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
 Z77  Z77  1-[(6,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-(2-hydroxyethyl)-3-(3-methoxyphenyl)thiourea  ligand  54  29  .  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_Z77
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
 Z77  N1    N  NH1   0  -0.740  -2.4575   0.9319  -0.1972
 Z77  N2    N  NT    0  -0.421  -0.5147   2.0950   0.1335
 Z77  N3    N  NR16  0  -0.754   3.1331   0.4719  -1.6022
 Z77  CAA   C  CH3   0  -0.437  -6.2483  -3.4280  -1.8484
 Z77  OAE   O  OH1   0  -0.663  -1.2777   4.7090   1.0399
 Z77  SAF   S  S1    0  -0.391  -0.9205   0.0289   1.7678
 Z77  CAG   C  CR16  0  -0.250  -5.1617  -1.0017   1.4066
 Z77  CAH   C  CR16  0  -0.276  -4.1332  -0.0908   1.2597
 Z77  CAI   C  CR16  0  -0.390  -5.5616  -1.8300   0.3611
 Z77  CAJ   C  CR16  0  -0.410  -3.8563  -0.8303  -1.0178
 Z77  CAK   C  CR16  0  -0.377   4.0053  -1.5195   1.3340
 Z77  CAL   C  CR16  0  -0.363   4.6709  -1.3696  -1.3479
 Z77  CAM   C  CR16  0  -0.178   2.4037   0.3653   1.0168
 Z77  CAO   C  CH2   0  -0.390  -0.9861   3.1673  -0.7398
 Z77  CAP   C  CH2   0  -0.387   0.8021   2.2585   0.7416
 Z77  OAS   O  O2    0  -0.473  -5.2068  -2.4769  -1.9469
 Z77  CAT   C  C     0   0.395  -1.3077   1.0738   0.5109
 Z77  CAU   C  CR6   0   0.071   4.9397  -2.3979   0.8277
 Z77  CAV   C  CR6   0   0.065   5.2733  -2.3193  -0.5449
 Z77  CAW   C  CR6   0   0.367  -3.4707  -0.0175   0.0351
 Z77  CAX   C  CR6   0   0.390  -4.9084  -1.7362  -0.8631
 Z77  CAY   C  CR6   0  -0.091   1.8235   1.2898   0.2202
 Z77  CAZ   C  CR6   0   0.519   2.2051   1.3873  -1.1831
 Z77  CBA   C  CR66  0   0.042   3.3855  -0.5517   0.5314
 Z77  CBB   C  CR66  0   0.391   3.7320  -0.4814  -0.8206
 Z77  HN1   H  HNH1  0   0.413  -2.5085   1.3813  -1.0984
 Z77  HN3   H  HNR6  0   0.412   3.4069   0.5296  -2.5743
 Z77  HAA   H  HCH3  0   0.229  -6.0353  -4.1903  -1.0944
 Z77  HAAA  H  HCH3  0   0.228  -7.2085  -2.9606  -1.6150
 Z77  HAAB  H  HCH3  0   0.260  -6.3207  -3.9087  -2.8207
 Z77  HAB   H  HCH3  0   0.245   5.3287  -4.4389   1.4082
 Z77  HABA  H  HCH3  0   0.243   6.6771  -3.3526   1.6801
 Z77  HABB  H  HCH3  0   0.253   5.2780  -3.3003   2.7483
 Z77  HAC   H  HCH3  0   0.251   7.2799  -3.0709  -0.7140
 Z77  HACA  H  HCH3  0   0.248   6.0439  -4.2968  -0.9187
 Z77  HACB  H  HCH3  0   0.255   6.3556  -3.1385  -2.2111
 Z77  HOAE  H  HOH1  0   0.458  -1.9144   5.2283   1.5392
 Z77  HAG   H  HCR6  0   0.260  -5.6820  -1.0674   2.3534
 Z77  HAH   H  HCR6  0   0.259  -3.8487   0.5567   2.0760
 Z77  HAI   H  HCR6  0   0.279  -6.3750  -2.5246   0.5179
 Z77  HAJ   H  HCR6  0   0.272  -3.3391  -0.7728  -1.9684
 Z77  HAK   H  HCR6  0   0.253   3.7332  -1.5699   2.3824
 Z77  HAL   H  HCR6  0   0.266   4.9311  -1.3087  -2.3986
 Z77  HAM   H  HCR6  0   0.262   2.1123   0.3050   2.0585
 Z77  HAN   H  HCH2  0   0.205  -2.8453   3.5799   0.2738
 Z77  HANA  H  HCH2  0   0.210  -2.2659   4.8595  -0.7902
 Z77  HAO   H  HCH2  0   0.285  -0.1109   3.7119  -1.0821
 Z77  HAOA  H  HCH2  0   0.260  -1.4429   2.7813  -1.6542
 Z77  HAP   H  HCH2  0   0.276   1.1247   3.2786   0.5408
 Z77  HAPA  H  HCH2  0   0.271   0.7230   2.1554   1.8234
 Z77  CAB   C  CH3   0  -0.736   5.5882  -3.4224   1.7115
 Z77  CAC   C  CH3   0  -0.737   6.2872  -3.2545  -1.1308
 Z77  OAD   O  O     0  -0.486   1.7546   2.2194  -1.9651
 Z77  CAN   C  CH2   0  -0.142  -1.9457   4.1163  -0.0486

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
 Z77  N1   CAW   single    1.408  0.020  1.408
 Z77  N1   CAT   single    1.358  0.020  1.358
 Z77  N1   HN1   single    0.860  0.020  1.020
 Z77  CAP  N2    single    1.460  0.020  1.460
 Z77  N2   CAT   single    1.347  0.020  1.347
 Z77  N2   CAO   single    1.461  0.020  1.461
 Z77  CBB  N3    single    1.370  0.020  1.370
 Z77  N3   CAZ   single    1.369  0.020  1.369
 Z77  N3   HN3   single    0.860  0.020  1.020
 Z77  OAS  CAA   single    1.414  0.020  1.414
 Z77  CAA  HAA   single    0.970  0.020  1.090
 Z77  CAA  HAAA  single    0.970  0.020  1.090
 Z77  CAA  HAAB  single    0.970  0.020  1.090
 Z77  CAB  CAU   single    1.500  0.020  1.500
 Z77  CAB  HAB   single    0.970  0.020  1.090
 Z77  CAB  HABA  single    0.970  0.020  1.090
 Z77  CAB  HABB  single    0.970  0.020  1.090
 Z77  CAC  CAV   single    1.499  0.020  1.499
 Z77  CAC  HAC   single    0.970  0.020  1.090
 Z77  CAC  HACA  single    0.970  0.020  1.090
 Z77  CAC  HACB  single    0.970  0.020  1.090
 Z77  CAZ  OAD   double    1.228  0.020  1.228
 Z77  CAN  OAE   single    1.408  0.020  1.408
 Z77  OAE  HOAE  single    0.850  0.020  0.980
 Z77  CAT  SAF   double    1.680  0.020  1.680
 Z77  CAH  CAG   aromatic  1.382  0.020  1.382
 Z77  CAG  CAI   aromatic  1.393  0.020  1.393
 Z77  CAG  HAG   single    0.930  0.020  1.080
 Z77  CAH  CAW   aromatic  1.394  0.020  1.394
 Z77  CAH  HAH   single    0.930  0.020  1.080
 Z77  CAI  CAX   aromatic  1.391  0.020  1.391
 Z77  CAI  HAI   single    0.930  0.020  1.080
 Z77  CAW  CAJ   aromatic  1.385  0.020  1.385
 Z77  CAJ  CAX   aromatic  1.397  0.020  1.397
 Z77  CAJ  HAJ   single    0.930  0.020  1.080
 Z77  CAU  CAK   aromatic  1.379  0.020  1.379
 Z77  CAK  CBA   aromatic  1.402  0.020  1.402
 Z77  CAK  HAK   single    0.930  0.020  1.080
 Z77  CAV  CAL   aromatic  1.382  0.020  1.382
 Z77  CAL  CBB   aromatic  1.396  0.020  1.396
 Z77  CAL  HAL   single    0.930  0.020  1.080
 Z77  CBA  CAM   single    1.428  0.020  1.428
 Z77  CAM  CAY   double    1.351  0.020  1.351
 Z77  CAM  HAM   single    0.930  0.020  1.080
 Z77  CAN  CAO   single    1.516  0.020  1.516
 Z77  CAN  HAN   single    0.970  0.020  1.090
 Z77  CAN  HANA  single    0.970  0.020  1.090
 Z77  CAO  HAO   single    0.970  0.020  1.090
 Z77  CAO  HAOA  single    0.970  0.020  1.090
 Z77  CAY  CAP   single    1.501  0.020  1.501
 Z77  CAP  HAP   single    0.970  0.020  1.090
 Z77  CAP  HAPA  single    0.970  0.020  1.090
 Z77  CAX  OAS   single    1.346  0.020  1.346
 Z77  CAV  CAU   aromatic  1.415  0.020  1.415
 Z77  CAZ  CAY   single    1.458  0.020  1.458
 Z77  CBB  CBA   aromatic  1.398  0.020  1.398

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
 Z77  HN1   N1   CAW   114.31  3.000
 Z77  HN1   N1   CAT   117.54  3.000
 Z77  CAW   N1   CAT   126.43  3.000
 Z77  CAT   N2   CAP   119.95  3.000
 Z77  CAT   N2   CAO   122.28  3.000
 Z77  CAP   N2   CAO   117.25  3.000
 Z77  HN3   N3   CBB   118.00  3.000
 Z77  HN3   N3   CAZ   116.06  3.000
 Z77  CBB   N3   CAZ   125.92  3.000
 Z77  HAAB  CAA  HAAA  108.76  3.000
 Z77  HAAB  CAA  HAA   108.76  3.000
 Z77  HAAA  CAA  HAA   108.79  3.000
 Z77  HAAB  CAA  OAS   106.51  3.000
 Z77  HAAA  CAA  OAS   111.99  3.000
 Z77  HAA   CAA  OAS   111.94  3.000
 Z77  HOAE  OAE  CAN   108.34  3.000
 Z77  HAG   CAG  CAI   118.85  3.000
 Z77  HAG   CAG  CAH   119.40  3.000
 Z77  CAI   CAG  CAH   121.74  3.000
 Z77  HAH   CAH  CAW   120.47  3.000
 Z77  HAH   CAH  CAG   120.73  3.000
 Z77  CAW   CAH  CAG   118.80  3.000
 Z77  HAI   CAI  CAX   121.63  3.000
 Z77  HAI   CAI  CAG   119.30  3.000
 Z77  CAX   CAI  CAG   119.07  3.000
 Z77  HAJ   CAJ  CAX   119.41  3.000
 Z77  HAJ   CAJ  CAW   120.18  3.000
 Z77  CAX   CAJ  CAW   120.40  3.000
 Z77  HAK   CAK  CBA   118.34  3.000
 Z77  HAK   CAK  CAU   119.71  3.000
 Z77  CBA   CAK  CAU   121.95  3.000
 Z77  HAL   CAL  CBB   119.45  3.000
 Z77  HAL   CAL  CAV   119.82  3.000
 Z77  CBB   CAL  CAV   120.73  3.000
 Z77  HAM   CAM  CBA   118.41  3.000
 Z77  HAM   CAM  CAY   119.31  3.000
 Z77  CBA   CAM  CAY   122.28  3.000
 Z77  HAOA  CAO  HAO   104.49  3.000
 Z77  HAOA  CAO  CAN   109.76  3.000
 Z77  HAO   CAO  CAN   109.86  3.000
 Z77  HAOA  CAO  N2    112.08  3.000
 Z77  HAO   CAO  N2    107.25  3.000
 Z77  CAN   CAO  N2    113.01  3.000
 Z77  HAPA  CAP  HAP   107.06  3.000
 Z77  HAPA  CAP  CAY   109.47  3.000
 Z77  HAP   CAP  CAY   109.81  3.000
 Z77  HAPA  CAP  N2    109.73  3.000
 Z77  HAP   CAP  N2    107.18  3.000
 Z77  CAY   CAP  N2    113.38  3.000
 Z77  CAX   OAS  CAA   118.51  3.000
 Z77  SAF   CAT  N2    123.06  3.000
 Z77  SAF   CAT  N1    121.36  3.000
 Z77  N2    CAT  N1    115.57  3.000
 Z77  CAV   CAU  CAK   118.73  3.000
 Z77  CAV   CAU  CAB   120.50  3.000
 Z77  CAK   CAU  CAB   120.77  3.000
 Z77  CAU   CAV  CAL   119.95  3.000
 Z77  CAU   CAV  CAC   120.28  3.000
 Z77  CAL   CAV  CAC   119.77  3.000
 Z77  CAJ   CAW  CAH   120.31  3.000
 Z77  CAJ   CAW  N1    118.08  3.000
 Z77  CAH   CAW  N1    121.49  3.000
 Z77  OAS   CAX  CAJ   115.76  3.000
 Z77  OAS   CAX  CAI   124.57  3.000
 Z77  CAJ   CAX  CAI   119.67  3.000
 Z77  CAZ   CAY  CAP   118.00  3.000
 Z77  CAZ   CAY  CAM   120.07  3.000
 Z77  CAP   CAY  CAM   121.93  3.000
 Z77  CAY   CAZ  OAD   124.24  3.000
 Z77  CAY   CAZ  N3    115.30  3.000
 Z77  OAD   CAZ  N3    120.46  3.000
 Z77  CBB   CBA  CAM   117.83  3.000
 Z77  CBB   CBA  CAK   118.62  3.000
 Z77  CAM   CBA  CAK   123.55  3.000
 Z77  CBA   CBB  CAL   120.01  3.000
 Z77  CBA   CBB  N3    118.58  3.000
 Z77  CAL   CBB  N3    121.41  3.000
 Z77  HABB  CAB  HABA  107.72  3.000
 Z77  HABB  CAB  HAB   107.52  3.000
 Z77  HABA  CAB  HAB   106.77  3.000
 Z77  HABB  CAB  CAU   111.17  3.000
 Z77  HABA  CAB  CAU   111.75  3.000
 Z77  HAB   CAB  CAU   111.67  3.000
 Z77  HACB  CAC  HACA  107.98  3.000
 Z77  HACB  CAC  HAC   107.68  3.000
 Z77  HACA  CAC  HAC   106.80  3.000
 Z77  HACB  CAC  CAV   111.34  3.000
 Z77  HACA  CAC  CAV   111.67  3.000
 Z77  HAC   CAC  CAV   111.15  3.000
 Z77  HANA  CAN  HAN   106.90  3.000
 Z77  HANA  CAN  CAO   107.48  3.000
 Z77  HAN   CAN  CAO   110.32  3.000
 Z77  HANA  CAN  OAE   112.07  3.000
 Z77  HAN   CAN  OAE   111.60  3.000
 Z77  CAO   CAN  OAE   108.40  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
 Z77  CONST_01  CAJ  CAW  CAH  CAG     0.00   0.0  0
 Z77  CONST_02  CAJ  CAX  CAI  CAG     0.00   0.0  0
 Z77  CONST_03  CAX  CAI  CAG  CAH     0.00   0.0  0
 Z77  CONST_04  CAX  CAJ  CAW  CAH     0.00   0.0  0
 Z77  CONST_05  CAW  CAH  CAG  CAI     0.00   0.0  0
 Z77  CONST_06  CAW  CAJ  CAX  CAI     0.00   0.0  0
 Z77  CONST_07  CAL  CAV  CAU  CAK     0.00   0.0  0
 Z77  CONST_08  CAL  CBB  CBA  CAK     0.00   0.0  0
 Z77  CONST_09  CBB  CBA  CAK  CAU     0.00   0.0  0
 Z77  CONST_10  CBB  CAL  CAV  CAU     0.00   0.0  0
 Z77  CONST_11  CBA  CBB  CAL  CAV     0.00   0.0  0
 Z77  CONST_12  CBA  CAK  CAU  CAV     0.00   0.0  0
 Z77  CONST_13  CBB  N3   CAZ  CAY     0.00   0.0  0
 Z77  CONST_14  CAG  CAH  CAW  N1    180.00   0.0  0
 Z77  CONST_15  CAX  CAJ  CAW  N1    180.00   0.0  0
 Z77  CONST_16  CBA  CAK  CAU  CAB   180.00   0.0  0
 Z77  CONST_17  CAL  CAV  CAU  CAB   180.00   0.0  0
 Z77  CONST_18  CBB  CAL  CAV  CAC   180.00   0.0  0
 Z77  CONST_19  CAK  CAU  CAV  CAC   180.00   0.0  0
 Z77  CONST_20  OAS  CAX  CAI  CAG   180.00   0.0  0
 Z77  CONST_21  CAW  CAJ  CAX  OAS   180.00   0.0  0
 Z77  CONST_22  CBB  N3   CAZ  OAD   180.00   0.0  0
 Z77  CONST_23  HAL  CAL  CBB  N3      0.00   0.0  0
 Z77  CONST_24  HAI  CAI  CAG  CAH   180.00   0.0  0
 Z77  CONST_25  HAJ  CAJ  CAW  CAH   180.00   0.0  0
 Z77  CONST_26  HAH  CAH  CAG  CAI   180.00   0.0  0
 Z77  CONST_27  HAK  CAK  CBA  CAM     0.00   0.0  0
 Z77  CONST_28  HAG  CAG  CAH  CAW   180.00   0.0  0
 Z77  CONST_29  HN3  N3   CAZ  CAY   180.00   0.0  0
 Z77  CONST_33  CAW  N1   CAT  N2    180.00   0.0  0
 Z77  CONST_34  CAW  N1   CAT  SAF     0.00   0.0  0
 Z77  CONST_35  CAP  N2   CAT  N1    180.00   0.0  0
 Z77  CONST_36  CAO  N2   CAT  N1      0.00   0.0  0
 Z77  CONST_37  CAP  N2   CAT  SAF     0.00   0.0  0
 Z77  CONST_38  CAO  N2   CAT  SAF   180.00   0.0  0
 Z77  Var_01    CAM  CAY  CAP  N2   -116.41  30.0  2
 Z77  Var_02    CAI  CAX  OAS  CAA    -0.46  30.0  2
 Z77  Var_03    HAB  CAB  CAU  CAK   115.61  30.0  2
 Z77  Var_04    HAC  CAC  CAV  CAL   113.53  30.0  2
 Z77  Var_05    CAY  CAP  N2   CAO  -111.85  30.0  2
 Z77  Var_06    HAA  CAA  OAS  CAX   -61.17  30.0  3
 Z77  Var_07    OAE  CAN  CAO  N2     60.53  30.0  1
 Z77  Var_08    CAP  N2   CAO  CAN   -99.28  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
 Z77  plan-1  N1   0.020
 Z77  plan-1  CAG  0.020
 Z77  plan-1  CAH  0.020
 Z77  plan-1  CAI  0.020
 Z77  plan-1  CAJ  0.020
 Z77  plan-1  OAS  0.020
 Z77  plan-1  CAW  0.020
 Z77  plan-1  CAX  0.020
 Z77  plan-1  HAG  0.020
 Z77  plan-1  HAH  0.020
 Z77  plan-1  HAI  0.020
 Z77  plan-1  HAJ  0.020
 Z77  plan-2  N3   0.020
 Z77  plan-2  CAK  0.020
 Z77  plan-2  CAL  0.020
 Z77  plan-2  CAM  0.020
 Z77  plan-2  CAP  0.020
 Z77  plan-2  CAU  0.020
 Z77  plan-2  CAV  0.020
 Z77  plan-2  CAY  0.020
 Z77  plan-2  CAZ  0.020
 Z77  plan-2  CBA  0.020
 Z77  plan-2  CBB  0.020
 Z77  plan-2  HN3  0.020
 Z77  plan-2  HAK  0.020
 Z77  plan-2  HAL  0.020
 Z77  plan-2  HAM  0.020
 Z77  plan-2  CAB  0.020
 Z77  plan-2  CAC  0.020
 Z77  plan-2  OAD  0.020
 Z77  plan-3  N1   0.020
 Z77  plan-3  N2   0.020
 Z77  plan-3  SAF  0.020
 Z77  plan-3  CAO  0.020
 Z77  plan-3  CAP  0.020
 Z77  plan-3  CAT  0.020
 Z77  plan-3  CAW  0.020
 Z77  plan-3  HN1  0.020

