# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon Apr  6 09:18:36 2020
#   Inital geometry file: a 131 line input string
#   Ligand name: 1-[(6,8-dimethyl-2-oxo-1,2-dihydroquinolin-3-yl)methyl]-1-(2-hydroxyethyl)-3-(4-hydroxyphenyl)thiourea
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Cc1cc(C)c2NC(=O)C(=Cc2c1)CN(CCO)C(=S)Nc3ccc(O)cc3
#
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
 57Z  57Z  1-[(6,8-dimethyl-2-oxo-1,2-dihydroquinolin-3-yl)methyl]-1-(2-hydroxyethyl)-3-(4-hydroxyphenyl)thiourea  ligand  51  28  .  2021-08-04  2021-08-04  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_57Z
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
 57Z  OAC  O  O     0  -0.488  -2.9433   3.0676   1.7289
 57Z  CAY  C  CR6   0   0.520  -2.9141   2.0041   1.1170
 57Z  NAR  N  NR16  0  -0.758  -4.0628   1.3127   0.8503
 57Z  CBA  C  CR66  0   0.319  -4.1481   0.1151   0.1833
 57Z  CAV  C  CR6   0   0.088  -5.3903  -0.5062  -0.0338
 57Z  CAB  C  CH3   0  -0.761  -6.6593   0.1182   0.4638
 57Z  CAK  C  CR16  0  -0.360  -5.3961  -1.7072  -0.7151
 57Z  CAT  C  CR6   0   0.114  -4.2270  -2.3244  -1.1900
 57Z  CAA  C  CH3   0  -0.724  -4.3099  -3.6245  -1.9349
 57Z  CAL  C  CR16  0  -0.408  -3.0230  -1.6963  -0.9582
 57Z  CAZ  C  CR66  0   0.077  -2.9655  -0.4729  -0.2748
 57Z  CAM  C  CR16  0  -0.177  -1.7337   0.2103  -0.0236
 57Z  CAX  C  CR6   0  -0.143  -1.6857   1.3912   0.6263
 57Z  CAP  C  CH2   0  -0.335  -0.4183   2.1489   0.9066
 57Z  NBB  N  NT    0  -0.435   0.7241   1.6626   0.1649
 57Z  CAO  C  CH2   0  -0.393   0.8077   2.1292  -1.2176
 57Z  CAN  C  CH2   0  -0.138   1.6380   3.3823  -1.4170
 57Z  OAD  O  OH1   0  -0.665   3.0130   3.0715  -1.2792
 57Z  CAS  C  C     0   0.366   1.5718   0.7536   0.6962
 57Z  SAF  S  S1    0  -0.405   1.2332  -0.0639   2.1257
 57Z  NAQ  N  NH1   0  -0.750   2.7102   0.5548  -0.0041
 57Z  CAW  C  CR6   0   0.328   3.6574  -0.4575   0.2348
 57Z  CAI  C  CR16  0  -0.246   3.2993  -1.8039   0.2458
 57Z  CAG  C  CR16  0  -0.342   4.2565  -2.7851   0.4218
 57Z  CAU  C  CR6   0   0.346   5.6004  -2.4403   0.5688
 57Z  OAE  O  OH1   0  -0.634   6.4916  -3.4405   0.7270
 57Z  CAH  C  CR16  0  -0.381   5.9652  -1.0995   0.5401
 57Z  CAJ  C  CR16  0  -0.304   4.9951  -0.1185   0.3809
 57Z  H1   H  HNR6  0   0.420  -4.9173   1.7434   1.1777
 57Z  H2   H  HCH3  0   0.254  -6.8222   1.1097   0.0348
 57Z  H3   H  HCH3  0   0.266  -7.5195  -0.4947   0.2022
 57Z  H4   H  HCH3  0   0.255  -6.6568   0.2319   1.5506
 57Z  H5   H  HCR6  0   0.250  -6.3501  -2.1941  -0.8871
 57Z  H6   H  HCH3  0   0.245  -4.8698  -4.3720  -1.3715
 57Z  H7   H  HCH3  0   0.246  -4.8190  -3.4988  -2.8924
 57Z  H8   H  HCH3  0   0.245  -3.3202  -4.0317  -2.1375
 57Z  H9   H  HCR6  0   0.253  -2.0972  -2.1420  -1.3040
 57Z  H10  H  HCR6  0   0.265  -0.8215  -0.2516  -0.3834
 57Z  H11  H  HCH2  0   0.273  -0.5615   3.2016   0.6510
 57Z  H12  H  HCH2  0   0.281  -0.1959   2.1187   1.9737
 57Z  H13  H  HCH2  0   0.276   1.1747   1.3242  -1.8581
 57Z  H14  H  HCH2  0   0.281  -0.2091   2.3397  -1.5529
 57Z  H15  H  HCH2  0   0.221   1.4296   3.7707  -2.4198
 57Z  H16  H  HCH2  0   0.227   1.3274   4.1483  -0.7005
 57Z  H17  H  HOH1  0   0.473   3.4749   3.8123  -0.8772
 57Z  H18  H  HNH1  0   0.423   3.0270   1.3368  -0.5761
 57Z  H19  H  HCR6  0   0.262   2.2648  -2.0884   0.1114
 57Z  H20  H  HCR6  0   0.264   3.9675  -3.8289   0.4287
 57Z  H21  H  HOH1  0   0.474   7.3860  -3.0871   0.7849
 57Z  H22  H  HCR6  0   0.272   7.0044  -0.8101   0.6484
 57Z  H23  H  HCR6  0   0.265   5.2930   0.9231   0.3717

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
 57Z  OAE  CAU  single    1.349  0.020  1.349
 57Z  CAU  CAH  aromatic  1.390  0.020  1.390
 57Z  CAU  CAG  aromatic  1.395  0.020  1.395
 57Z  CAH  CAJ  aromatic  1.389  0.020  1.389
 57Z  CAG  CAI  aromatic  1.382  0.020  1.382
 57Z  CAJ  CAW  aromatic  1.388  0.020  1.388
 57Z  CAI  CAW  aromatic  1.393  0.020  1.393
 57Z  CAW  NAQ  single    1.407  0.020  1.407
 57Z  NAQ  CAS  single    1.351  0.020  1.351
 57Z  SAF  CAS  double    1.681  0.020  1.681
 57Z  CAA  CAT  single    1.501  0.020  1.501
 57Z  CAS  NBB  single    1.352  0.020  1.352
 57Z  CAT  CAL  aromatic  1.378  0.020  1.378
 57Z  CAT  CAK  aromatic  1.405  0.020  1.405
 57Z  CAL  CAZ  aromatic  1.402  0.020  1.402
 57Z  CAK  CAV  aromatic  1.381  0.020  1.381
 57Z  CAZ  CAM  single    1.431  0.020  1.431
 57Z  CAZ  CBA  aromatic  1.398  0.020  1.398
 57Z  CAM  CAX  double    1.349  0.020  1.349
 57Z  NBB  CAP  single    1.446  0.020  1.446
 57Z  NBB  CAO  single    1.462  0.020  1.462
 57Z  CAV  CBA  aromatic  1.406  0.020  1.406
 57Z  CAV  CAB  single    1.499  0.020  1.499
 57Z  CAP  CAX  single    1.503  0.020  1.503
 57Z  CAX  CAY  single    1.458  0.020  1.458
 57Z  CBA  NAR  single    1.373  0.020  1.373
 57Z  CAY  NAR  single    1.367  0.020  1.367
 57Z  CAY  OAC  double    1.227  0.020  1.227
 57Z  CAO  CAN  single    1.516  0.020  1.516
 57Z  CAN  OAD  single    1.416  0.020  1.416
 57Z  NAR  H1   single    0.860  0.020  1.020
 57Z  CAB  H2   single    0.970  0.020  1.090
 57Z  CAB  H3   single    0.970  0.020  1.090
 57Z  CAB  H4   single    0.970  0.020  1.090
 57Z  CAK  H5   single    0.930  0.020  1.080
 57Z  CAA  H6   single    0.970  0.020  1.090
 57Z  CAA  H7   single    0.970  0.020  1.090
 57Z  CAA  H8   single    0.970  0.020  1.090
 57Z  CAL  H9   single    0.930  0.020  1.080
 57Z  CAM  H10  single    0.930  0.020  1.080
 57Z  CAP  H11  single    0.970  0.020  1.090
 57Z  CAP  H12  single    0.970  0.020  1.090
 57Z  CAO  H13  single    0.970  0.020  1.090
 57Z  CAO  H14  single    0.970  0.020  1.090
 57Z  CAN  H15  single    0.970  0.020  1.090
 57Z  CAN  H16  single    0.970  0.020  1.090
 57Z  OAD  H17  single    0.850  0.020  0.980
 57Z  NAQ  H18  single    0.860  0.020  1.020
 57Z  CAI  H19  single    0.930  0.020  1.080
 57Z  CAG  H20  single    0.930  0.020  1.080
 57Z  OAE  H21  single    0.850  0.020  0.980
 57Z  CAH  H22  single    0.930  0.020  1.080
 57Z  CAJ  H23  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
 57Z  CAX  CAY  NAR  115.45  3.000
 57Z  NAR  CAY  OAC  121.03  3.000
 57Z  CAX  CAY  OAC  123.51  3.000
 57Z  H1   NAR  CBA  118.43  3.000
 57Z  H1   NAR  CAY  115.56  3.000
 57Z  CBA  NAR  CAY  126.01  3.000
 57Z  CAZ  CBA  CAV  120.73  3.000
 57Z  CAV  CBA  NAR  121.01  3.000
 57Z  CAZ  CBA  NAR  118.26  3.000
 57Z  CAK  CAV  CAB  121.50  3.000
 57Z  CAB  CAV  CBA  120.84  3.000
 57Z  CAK  CAV  CBA  117.67  3.000
 57Z  H4   CAB  H3   107.43  3.000
 57Z  H4   CAB  H2   107.24  3.000
 57Z  H3   CAB  H2   107.39  3.000
 57Z  H4   CAB  CAV  111.81  3.000
 57Z  H3   CAB  CAV  110.78  3.000
 57Z  H2   CAB  CAV  111.95  3.000
 57Z  H5   CAK  CAT  118.76  3.000
 57Z  H5   CAK  CAV  118.18  3.000
 57Z  CAT  CAK  CAV  123.06  3.000
 57Z  CAL  CAT  CAA  121.79  3.000
 57Z  CAL  CAT  CAK  118.04  3.000
 57Z  CAA  CAT  CAK  120.17  3.000
 57Z  H8   CAA  H7   107.67  3.000
 57Z  H8   CAA  H6   107.84  3.000
 57Z  H7   CAA  H6   107.01  3.000
 57Z  H8   CAA  CAT  111.47  3.000
 57Z  H7   CAA  CAT  111.19  3.000
 57Z  H6   CAA  CAT  111.45  3.000
 57Z  H9   CAL  CAZ  118.62  3.000
 57Z  H9   CAL  CAT  120.34  3.000
 57Z  CAZ  CAL  CAT  121.03  3.000
 57Z  CAM  CAZ  CAL  122.51  3.000
 57Z  CAM  CAZ  CBA  118.03  3.000
 57Z  CAL  CAZ  CBA  119.47  3.000
 57Z  H10  CAM  CAX  120.21  3.000
 57Z  H10  CAM  CAZ  117.56  3.000
 57Z  CAX  CAM  CAZ  122.23  3.000
 57Z  CAP  CAX  CAM  124.14  3.000
 57Z  CAP  CAX  CAY  115.84  3.000
 57Z  CAM  CAX  CAY  120.02  3.000
 57Z  H12  CAP  H11  106.40  3.000
 57Z  H12  CAP  NBB  109.36  3.000
 57Z  H11  CAP  NBB  107.91  3.000
 57Z  H12  CAP  CAX  109.90  3.000
 57Z  H11  CAP  CAX  109.36  3.000
 57Z  NBB  CAP  CAX  113.64  3.000
 57Z  CAS  NBB  CAO  123.41  3.000
 57Z  CAO  NBB  CAP  115.02  3.000
 57Z  CAS  NBB  CAP  121.32  3.000
 57Z  H14  CAO  H13  105.97  3.000
 57Z  H14  CAO  CAN  108.09  3.000
 57Z  H13  CAO  CAN  110.36  3.000
 57Z  H14  CAO  NBB  107.40  3.000
 57Z  H13  CAO  NBB  109.79  3.000
 57Z  CAN  CAO  NBB  114.80  3.000
 57Z  H16  CAN  H15  107.30  3.000
 57Z  H16  CAN  OAD  111.45  3.000
 57Z  H15  CAN  OAD  110.58  3.000
 57Z  H16  CAN  CAO  109.70  3.000
 57Z  H15  CAN  CAO  108.01  3.000
 57Z  OAD  CAN  CAO  109.72  3.000
 57Z  H17  OAD  CAN  109.76  3.000
 57Z  NAQ  CAS  SAF  122.61  3.000
 57Z  SAF  CAS  NBB  122.34  3.000
 57Z  NAQ  CAS  NBB  115.05  3.000
 57Z  H18  NAQ  CAW  115.98  3.000
 57Z  H18  NAQ  CAS  116.09  3.000
 57Z  CAW  NAQ  CAS  125.80  3.000
 57Z  CAJ  CAW  CAI  118.87  3.000
 57Z  CAI  CAW  NAQ  121.58  3.000
 57Z  CAJ  CAW  NAQ  119.42  3.000
 57Z  H19  CAI  CAG  119.45  3.000
 57Z  H19  CAI  CAW  119.94  3.000
 57Z  CAG  CAI  CAW  120.61  3.000
 57Z  H20  CAG  CAU  119.64  3.000
 57Z  H20  CAG  CAI  120.02  3.000
 57Z  CAU  CAG  CAI  120.33  3.000
 57Z  CAH  CAU  OAE  122.98  3.000
 57Z  CAH  CAU  CAG  119.28  3.000
 57Z  OAE  CAU  CAG  117.74  3.000
 57Z  H21  OAE  CAU  110.39  3.000
 57Z  H22  CAH  CAJ  119.50  3.000
 57Z  H22  CAH  CAU  120.47  3.000
 57Z  CAJ  CAH  CAU  120.03  3.000
 57Z  H23  CAJ  CAH  119.21  3.000
 57Z  H23  CAJ  CAW  119.93  3.000
 57Z  CAH  CAJ  CAW  120.86  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
 57Z  CONST_01  CAT  CAL  CAZ  CBA     0.00   0.0  0
 57Z  CONST_02  CAT  CAK  CAV  CBA     0.00   0.0  0
 57Z  CONST_03  CAL  CAT  CAK  CAV     0.00   0.0  0
 57Z  CONST_04  CAL  CAZ  CBA  CAV     0.00   0.0  0
 57Z  CONST_05  CAZ  CAL  CAT  CAK     0.00   0.0  0
 57Z  CONST_06  CAZ  CBA  CAV  CAK     0.00   0.0  0
 57Z  CONST_07  CAU  CAH  CAJ  CAW     0.00   0.0  0
 57Z  CONST_08  CAU  CAG  CAI  CAW     0.00   0.0  0
 57Z  CONST_09  CAH  CAU  CAG  CAI     0.00   0.0  0
 57Z  CONST_10  CAH  CAJ  CAW  CAI     0.00   0.0  0
 57Z  CONST_11  CAJ  CAH  CAU  CAG     0.00   0.0  0
 57Z  CONST_12  CAJ  CAW  CAI  CAG     0.00   0.0  0
 57Z  CONST_13  CAX  CAY  NAR  CBA     0.00   0.0  0
 57Z  CONST_14  CAB  CAV  CBA  NAR     0.00   0.0  0
 57Z  CONST_15  CAA  CAT  CAK  CAV   180.00   0.0  0
 57Z  CONST_16  CAT  CAK  CAV  CAB   180.00   0.0  0
 57Z  CONST_17  CAZ  CBA  CAV  CAB   180.00   0.0  0
 57Z  CONST_18  CAZ  CAL  CAT  CAA   180.00   0.0  0
 57Z  CONST_19  CAH  CAJ  CAW  NAQ   180.00   0.0  0
 57Z  CONST_20  CAG  CAI  CAW  NAQ   180.00   0.0  0
 57Z  CONST_21  OAE  CAU  CAG  CAI   180.00   0.0  0
 57Z  CONST_22  CAJ  CAH  CAU  OAE   180.00   0.0  0
 57Z  CONST_23  CBA  NAR  CAY  OAC   180.00   0.0  0
 57Z  CONST_24  H9   CAL  CAZ  CBA   180.00   0.0  0
 57Z  CONST_25  H5   CAK  CAV  CBA   180.00   0.0  0
 57Z  CONST_26  H22  CAH  CAJ  CAW   180.00   0.0  0
 57Z  CONST_27  H20  CAG  CAI  CAW   180.00   0.0  0
 57Z  CONST_28  H23  CAJ  CAW  CAI   180.00   0.0  0
 57Z  CONST_29  H19  CAI  CAG  CAU   180.00   0.0  0
 57Z  CONST_30  H1   NAR  CAY  CAX   180.00   0.0  0
 57Z  CONST_34  CAW  NAQ  CAS  NBB   180.00   0.0  0
 57Z  CONST_35  CAW  NAQ  CAS  SAF     0.00   0.0  0
 57Z  CONST_36  NAQ  CAS  NBB  CAP   180.00   0.0  0
 57Z  CONST_37  SAF  CAS  NBB  CAP     0.00   0.0  0
 57Z  Var_01    NBB  CAP  CAX  CAY  -167.44  30.0  1
 57Z  Var_02    H2   CAB  CAV  CBA    59.82  30.0  2
 57Z  Var_03    H6   CAA  CAT  CAK   -52.98  30.0  2
 57Z  Var_04    CAS  NBB  CAP  CAX   -94.01  30.0  1
 57Z  Var_05    CAN  CAO  NBB  CAP    93.11  30.0  3
 57Z  Var_06    OAD  CAN  CAO  NBB    73.12  30.0  3

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
 57Z  plan-1  NAQ  0.020
 57Z  plan-1  CAW  0.020
 57Z  plan-1  CAI  0.020
 57Z  plan-1  CAG  0.020
 57Z  plan-1  CAU  0.020
 57Z  plan-1  OAE  0.020
 57Z  plan-1  CAH  0.020
 57Z  plan-1  CAJ  0.020
 57Z  plan-1  H19  0.020
 57Z  plan-1  H20  0.020
 57Z  plan-1  H22  0.020
 57Z  plan-1  H23  0.020
 57Z  plan-2  OAC  0.020
 57Z  plan-2  CAY  0.020
 57Z  plan-2  NAR  0.020
 57Z  plan-2  CBA  0.020
 57Z  plan-2  CAV  0.020
 57Z  plan-2  CAB  0.020
 57Z  plan-2  CAK  0.020
 57Z  plan-2  CAT  0.020
 57Z  plan-2  CAA  0.020
 57Z  plan-2  CAL  0.020
 57Z  plan-2  CAZ  0.020
 57Z  plan-2  CAM  0.020
 57Z  plan-2  CAX  0.020
 57Z  plan-2  CAP  0.020
 57Z  plan-2  H1   0.020
 57Z  plan-2  H5   0.020
 57Z  plan-2  H9   0.020
 57Z  plan-2  H10  0.020
 57Z  plan-3  CAP  0.020
 57Z  plan-3  NBB  0.020
 57Z  plan-3  CAO  0.020
 57Z  plan-3  CAS  0.020
 57Z  plan-3  SAF  0.020
 57Z  plan-3  NAQ  0.020
 57Z  plan-3  CAW  0.020
 57Z  plan-3  H18  0.020

