# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Mar 17 23:16:40 2020
#   Inital geometry file: a 131 line input string
#   Ligand name: methyl 3-[(3-methoxybenzoyl)amino]-4-(4-methylpiperazin-1-yl)benzoate
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COC(=O)c1ccc(N2CCN(C)CC2)c(NC(=O)c3cccc(OC)c3)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
 0BW  0BW  'methyl 3-[(3-methoxybenzoyl)amino]-4-(4-methylpiperazin-1-yl)benzoate'  ligand  53  28  .  2021-08-03  2021-08-03  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_0BW
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
 0BW  CAO  C  CH2   0  -0.330  -1.0486  -2.2630  -1.2601
 0BW  CAM  C  CH2   0  -0.279  -0.1407  -3.4639  -1.0842
 0BW  NBA  N  NT    0  -0.412  -0.8240  -4.5232  -0.3725
 0BW  CAC  C  CH3   0  -0.518   0.0042  -5.6997  -0.2395
 0BW  CAN  C  CH2   0  -0.279  -1.3032  -4.0556   0.9120
 0BW  CAP  C  CH2   0  -0.307  -2.2306  -2.8673   0.7408
 0BW  NBB  N  NT    0  -0.536  -1.5172  -1.8073   0.0484
 0BW  CAZ  C  CR6   0   0.262  -2.1041  -0.5302   0.0499
 0BW  CAJ  C  CR16  0  -0.291  -3.4749  -0.3136   0.0467
 0BW  CAI  C  CR16  0  -0.286  -3.9949   0.9711   0.0556
 0BW  CAX  C  CR6   0  -0.084  -3.1337   2.0627   0.0634
 0BW  CAU  C  C     0   0.601  -3.6252   3.4626   0.0677
 0BW  OAE  O  O     0  -0.450  -2.9022   4.4306   0.0483
 0BW  OAR  O  O2    0  -0.458  -4.9458   3.5400   0.0975
 0BW  CAA  C  CH3   0  -0.423  -5.5312   4.8418   0.1046
 0BW  CAL  C  CR16  0  -0.337  -1.7533   1.8652   0.0859
 0BW  CAY  C  CR6   0   0.365  -1.2337   0.5801   0.0904
 0BW  NAQ  N  NH1   0  -0.764   0.1197   0.2709   0.1994
 0BW  CAT  C  C     0   0.542   1.1999   1.0546  -0.0257
 0BW  OAD  O  O     0  -0.460   1.1296   2.2092  -0.4107
 0BW  CAW  C  CR6   0  -0.029   2.5175   0.3837   0.2043
 0BW  CAK  C  CR16  0  -0.368   3.6219   0.9195  -0.4413
 0BW  CAH  C  CR16  0  -0.330   2.6717  -0.7264   1.0381
 0BW  CAF  C  CR16  0  -0.223   3.9275  -1.2855   1.1963
 0BW  CAG  C  CR16  0  -0.379   5.0361  -0.7650   0.5409
 0BW  CAV  C  CR6   0   0.413   4.8838   0.3476  -0.2841
 0BW  OAS  O  O2    0  -0.470   5.8857   0.9341  -0.9610
 0BW  CAB  C  CH3   0  -0.439   7.1906   0.4020  -0.8376
 0BW  H1   H  HCH2  0   0.261  -0.4994  -1.4636  -1.7592
 0BW  H2   H  HCH2  0   0.237  -1.8977  -2.5274  -1.9057
 0BW  H3   H  HCH2  0   0.246   0.1614  -3.8288  -2.0688
 0BW  H4   H  HCH2  0   0.186   0.7813  -3.1467  -0.5631
 0BW  H6   H  HCH3  0   0.193   0.9232  -5.5206   0.3403
 0BW  H7   H  HCH3  0   0.234  -0.5533  -6.4947   0.2578
 0BW  H8   H  HCH3  0   0.235   0.2990  -6.0625  -1.2252
 0BW  H9   H  HCH2  0   0.243  -1.8498  -4.8628   1.4044
 0BW  H10  H  HCH2  0   0.194  -0.4735  -3.7694   1.5821
 0BW  H11  H  HCH2  0   0.218  -3.1292  -3.1862   0.1943
 0BW  H12  H  HCH2  0   0.257  -2.5449  -2.5071   1.7211
 0BW  H13  H  HCR6  0   0.272  -4.1520  -1.1572   0.0266
 0BW  H14  H  HCR6  0   0.264  -5.0673   1.1030   0.0434
 0BW  H15  H  HCH3  0   0.241  -5.2246   5.4098   0.9824
 0BW  H16  H  HCH3  0   0.241  -5.2709   5.3994  -0.7946
 0BW  H17  H  HCH3  0   0.254  -6.6052   4.6847   0.1336
 0BW  H18  H  HCR6  0   0.280  -1.0953   2.7183   0.1237
 0BW  H19  H  HNH1  0   0.410   0.2631  -0.7055   0.4276
 0BW  H20  H  HCR6  0   0.268   3.5111   1.7845  -1.0829
 0BW  H21  H  HCR6  0   0.255   1.8439  -1.1440   1.5967
 0BW  H22  H  HCR6  0   0.271   4.0528  -2.1410   1.8464
 0BW  H23  H  HCR6  0   0.288   6.0003  -1.2319   0.6878
 0BW  H24  H  HCH3  0   0.231   7.2452  -0.6323  -1.1870
 0BW  H25  H  HCH3  0   0.262   7.8342   1.0164  -1.4619
 0BW  H26  H  HCH3  0   0.231   7.5525   0.4467   0.1928

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
 0BW  CAB  OAS  single    1.415  0.020  1.415
 0BW  CAA  OAR  single    1.427  0.020  1.427
 0BW  OAE  CAU  double    1.208  0.020  1.208
 0BW  OAS  CAV  single    1.344  0.020  1.344
 0BW  CAU  OAR  single    1.323  0.020  1.323
 0BW  CAU  CAX  single    1.484  0.020  1.484
 0BW  CAV  CAK  aromatic  1.394  0.020  1.394
 0BW  CAV  CAG  aromatic  1.393  0.020  1.393
 0BW  CAK  CAW  aromatic  1.387  0.020  1.387
 0BW  CAL  CAX  aromatic  1.395  0.020  1.395
 0BW  CAL  CAY  aromatic  1.386  0.020  1.386
 0BW  CAX  CAI  aromatic  1.391  0.020  1.391
 0BW  CAG  CAF  aromatic  1.389  0.020  1.389
 0BW  NAQ  CAY  single    1.393  0.020  1.393
 0BW  NAQ  CAT  single    1.353  0.020  1.353
 0BW  CAY  CAZ  aromatic  1.411  0.020  1.411
 0BW  CAW  CAT  single    1.496  0.020  1.496
 0BW  CAW  CAH  aromatic  1.397  0.020  1.397
 0BW  CAI  CAJ  aromatic  1.386  0.020  1.386
 0BW  CAT  OAD  double    1.219  0.020  1.219
 0BW  CAF  CAH  aromatic  1.384  0.020  1.384
 0BW  CAZ  CAJ  aromatic  1.388  0.020  1.388
 0BW  CAZ  NBB  single    1.406  0.020  1.406
 0BW  NBB  CAO  single    1.463  0.020  1.463
 0BW  NBB  CAP  single    1.453  0.020  1.453
 0BW  CAO  CAM  single    1.516  0.020  1.516
 0BW  CAP  CAN  single    1.517  0.020  1.517
 0BW  CAM  NBA  single    1.448  0.020  1.448
 0BW  CAN  NBA  single    1.449  0.020  1.449
 0BW  NBA  CAC  single    1.445  0.020  1.445
 0BW  CAO  H1   single    0.970  0.020  1.090
 0BW  CAO  H2   single    0.970  0.020  1.090
 0BW  CAM  H3   single    0.970  0.020  1.090
 0BW  CAM  H4   single    0.970  0.020  1.090
 0BW  CAC  H6   single    0.970  0.020  1.090
 0BW  CAC  H7   single    0.970  0.020  1.090
 0BW  CAC  H8   single    0.970  0.020  1.090
 0BW  CAN  H9   single    0.970  0.020  1.090
 0BW  CAN  H10  single    0.970  0.020  1.090
 0BW  CAP  H11  single    0.970  0.020  1.090
 0BW  CAP  H12  single    0.970  0.020  1.090
 0BW  CAJ  H13  single    0.930  0.020  1.080
 0BW  CAI  H14  single    0.930  0.020  1.080
 0BW  CAA  H15  single    0.970  0.020  1.090
 0BW  CAA  H16  single    0.970  0.020  1.090
 0BW  CAA  H17  single    0.970  0.020  1.090
 0BW  CAL  H18  single    0.930  0.020  1.080
 0BW  NAQ  H19  single    0.860  0.020  1.020
 0BW  CAK  H20  single    0.930  0.020  1.080
 0BW  CAH  H21  single    0.930  0.020  1.080
 0BW  CAF  H22  single    0.930  0.020  1.080
 0BW  CAG  H23  single    0.930  0.020  1.080
 0BW  CAB  H24  single    0.970  0.020  1.090
 0BW  CAB  H25  single    0.970  0.020  1.090
 0BW  CAB  H26  single    0.970  0.020  1.090

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
 0BW  H2   CAO  H1   107.25  3.000
 0BW  H2   CAO  NBB  110.67  3.000
 0BW  H1   CAO  NBB  110.02  3.000
 0BW  H2   CAO  CAM  109.90  3.000
 0BW  H1   CAO  CAM  109.40  3.000
 0BW  NBB  CAO  CAM  109.57  3.000
 0BW  H4   CAM  H3   106.86  3.000
 0BW  H4   CAM  NBA  111.83  3.000
 0BW  H3   CAM  NBA  109.21  3.000
 0BW  H4   CAM  CAO  109.08  3.000
 0BW  H3   CAM  CAO  109.01  3.000
 0BW  NBA  CAM  CAO  110.74  3.000
 0BW  CAN  NBA  CAC  111.77  3.000
 0BW  CAC  NBA  CAM  111.75  3.000
 0BW  CAN  NBA  CAM  110.85  3.000
 0BW  H8   CAC  H7   107.92  3.000
 0BW  H8   CAC  H6   107.72  3.000
 0BW  H7   CAC  H6   107.75  3.000
 0BW  H8   CAC  NBA  110.03  3.000
 0BW  H7   CAC  NBA  110.02  3.000
 0BW  H6   CAC  NBA  113.22  3.000
 0BW  H10  CAN  H9   107.09  3.000
 0BW  H10  CAN  CAP  108.96  3.000
 0BW  H9   CAN  CAP  108.89  3.000
 0BW  H10  CAN  NBA  111.92  3.000
 0BW  H9   CAN  NBA  109.07  3.000
 0BW  CAP  CAN  NBA  110.80  3.000
 0BW  H12  CAP  H11  107.89  3.000
 0BW  H12  CAP  NBB  109.19  3.000
 0BW  H11  CAP  NBB  112.09  3.000
 0BW  H12  CAP  CAN  109.48  3.000
 0BW  H11  CAP  CAN  109.19  3.000
 0BW  NBB  CAP  CAN  108.96  3.000
 0BW  CAZ  NBB  CAP  117.21  3.000
 0BW  CAP  NBB  CAO  110.87  3.000
 0BW  CAZ  NBB  CAO  114.70  3.000
 0BW  CAY  CAZ  CAJ  119.11  3.000
 0BW  CAJ  CAZ  NBB  123.66  3.000
 0BW  CAY  CAZ  NBB  117.21  3.000
 0BW  H13  CAJ  CAI  119.22  3.000
 0BW  H13  CAJ  CAZ  119.77  3.000
 0BW  CAI  CAJ  CAZ  121.01  3.000
 0BW  H14  CAI  CAX  121.26  3.000
 0BW  H14  CAI  CAJ  119.05  3.000
 0BW  CAX  CAI  CAJ  119.69  3.000
 0BW  CAL  CAX  CAU  117.48  3.000
 0BW  CAL  CAX  CAI  120.13  3.000
 0BW  CAU  CAX  CAI  122.38  3.000
 0BW  OAR  CAU  OAE  123.41  3.000
 0BW  OAR  CAU  CAX  112.70  3.000
 0BW  OAE  CAU  CAX  123.89  3.000
 0BW  CAA  OAR  CAU  117.57  3.000
 0BW  H17  CAA  H16  109.41  3.000
 0BW  H17  CAA  H15  109.40  3.000
 0BW  H16  CAA  H15  109.32  3.000
 0BW  H17  CAA  OAR  105.89  3.000
 0BW  H16  CAA  OAR  111.38  3.000
 0BW  H15  CAA  OAR  111.35  3.000
 0BW  H18  CAL  CAY  120.31  3.000
 0BW  H18  CAL  CAX  119.51  3.000
 0BW  CAY  CAL  CAX  120.16  3.000
 0BW  NAQ  CAY  CAL  124.78  3.000
 0BW  NAQ  CAY  CAZ  115.27  3.000
 0BW  CAL  CAY  CAZ  119.87  3.000
 0BW  H19  NAQ  CAT  118.86  3.000
 0BW  H19  NAQ  CAY  111.67  3.000
 0BW  CAT  NAQ  CAY  129.35  3.000
 0BW  CAW  CAT  OAD  121.60  3.000
 0BW  OAD  CAT  NAQ  123.71  3.000
 0BW  CAW  CAT  NAQ  114.68  3.000
 0BW  CAH  CAW  CAK  119.80  3.000
 0BW  CAH  CAW  CAT  123.05  3.000
 0BW  CAK  CAW  CAT  117.15  3.000
 0BW  H20  CAK  CAV  119.15  3.000
 0BW  H20  CAK  CAW  120.20  3.000
 0BW  CAV  CAK  CAW  120.64  3.000
 0BW  H21  CAH  CAF  118.63  3.000
 0BW  H21  CAH  CAW  122.02  3.000
 0BW  CAF  CAH  CAW  119.31  3.000
 0BW  H22  CAF  CAG  119.17  3.000
 0BW  H22  CAF  CAH  119.56  3.000
 0BW  CAG  CAF  CAH  121.27  3.000
 0BW  H23  CAG  CAV  121.51  3.000
 0BW  H23  CAG  CAF  119.06  3.000
 0BW  CAV  CAG  CAF  119.43  3.000
 0BW  OAS  CAV  CAG  124.42  3.000
 0BW  CAG  CAV  CAK  119.55  3.000
 0BW  OAS  CAV  CAK  116.03  3.000
 0BW  CAB  OAS  CAV  118.65  3.000
 0BW  H26  CAB  H25  108.80  3.000
 0BW  H26  CAB  H24  108.88  3.000
 0BW  H25  CAB  H24  108.77  3.000
 0BW  H26  CAB  OAS  111.85  3.000
 0BW  H25  CAB  OAS  106.46  3.000
 0BW  H24  CAB  OAS  111.97  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
 0BW  CONST_01  CAX  CAL  CAY  CAZ     0.00   0.0  0
 0BW  CONST_02  CAX  CAI  CAJ  CAZ     0.00   0.0  0
 0BW  CONST_03  CAL  CAX  CAI  CAJ     0.00   0.0  0
 0BW  CONST_04  CAL  CAY  CAZ  CAJ     0.00   0.0  0
 0BW  CONST_05  CAY  CAL  CAX  CAI     0.00   0.0  0
 0BW  CONST_06  CAY  CAZ  CAJ  CAI     0.00   0.0  0
 0BW  CONST_07  CAG  CAV  CAK  CAW     0.00   0.0  0
 0BW  CONST_08  CAG  CAF  CAH  CAW     0.00   0.0  0
 0BW  CONST_09  CAF  CAG  CAV  CAK     0.00   0.0  0
 0BW  CONST_10  CAF  CAH  CAW  CAK     0.00   0.0  0
 0BW  CONST_11  CAV  CAK  CAW  CAH     0.00   0.0  0
 0BW  CONST_12  CAV  CAG  CAF  CAH     0.00   0.0  0
 0BW  CONST_13  CAL  CAY  CAZ  NBB   180.00   0.0  0
 0BW  CONST_14  CAI  CAJ  CAZ  NBB   180.00   0.0  0
 0BW  CONST_15  NAQ  CAY  CAZ  NBB     0.00   0.0  0
 0BW  CONST_16  CAU  CAX  CAI  CAJ   180.00   0.0  0
 0BW  CONST_17  NAQ  CAY  CAZ  CAJ   180.00   0.0  0
 0BW  CONST_18  NAQ  CAY  CAL  CAX   180.00   0.0  0
 0BW  CONST_19  CAY  CAL  CAX  CAU   180.00   0.0  0
 0BW  CONST_20  CAV  CAK  CAW  CAT   180.00   0.0  0
 0BW  CONST_21  CAF  CAH  CAW  CAT   180.00   0.0  0
 0BW  CONST_22  OAS  CAV  CAK  CAW   180.00   0.0  0
 0BW  CONST_23  OAS  CAV  CAG  CAF   180.00   0.0  0
 0BW  CONST_24  H13  CAJ  CAZ  NBB     0.00   0.0  0
 0BW  CONST_25  H18  CAL  CAY  CAZ   180.00   0.0  0
 0BW  CONST_26  H14  CAI  CAJ  CAZ   180.00   0.0  0
 0BW  CONST_27  H22  CAF  CAH  CAW   180.00   0.0  0
 0BW  CONST_28  H23  CAG  CAV  CAK   180.00   0.0  0
 0BW  CONST_29  H21  CAH  CAW  CAK   180.00   0.0  0
 0BW  CONST_30  H20  CAK  CAW  CAH   180.00   0.0  0
 0BW  CONST_31  CAW  CAT  NAQ  CAY   180.00   0.0  0
 0BW  CONST_34  H19  NAQ  CAY  CAZ     0.00   0.0  0
 0BW  CONST_35  OAD  CAT  NAQ  CAY     0.00   0.0  0
 0BW  Var_01    CAY  CAZ  NBB  CAO   -81.61  30.0  2
 0BW  Var_02    CAN  CAP  NBB  CAO    59.03  30.0  1
 0BW  Var_03    CAN  NBA  CAM  CAO   -56.91  30.0  1
 0BW  Var_04    CAZ  NBB  CAO  CAM   165.82  30.0  1
 0BW  Var_05    CAP  CAN  NBA  CAM    57.73  30.0  1
 0BW  Var_06    NBB  CAO  CAM  NBA    56.86  30.0  1
 0BW  Var_07    NBB  CAP  CAN  NBA   -58.28  30.0  1
 0BW  Var_08    OAE  CAU  CAX  CAI  -178.51  30.0  2
 0BW  Var_09    CAK  CAW  CAT  NAQ   157.34  30.0  2
 0BW  Var_10    H6   CAC  NBA  CAM    62.05  30.0  3
 0BW  Var_11    H24  CAB  OAS  CAV    61.03  30.0  3
 0BW  Var_12    H15  CAA  OAR  CAU   -60.97  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
 0BW  plan-1  NBB  0.020
 0BW  plan-1  CAZ  0.020
 0BW  plan-1  CAJ  0.020
 0BW  plan-1  CAI  0.020
 0BW  plan-1  CAX  0.020
 0BW  plan-1  CAU  0.020
 0BW  plan-1  CAL  0.020
 0BW  plan-1  CAY  0.020
 0BW  plan-1  NAQ  0.020
 0BW  plan-1  H13  0.020
 0BW  plan-1  H14  0.020
 0BW  plan-1  H18  0.020
 0BW  plan-2  CAT  0.020
 0BW  plan-2  CAW  0.020
 0BW  plan-2  CAK  0.020
 0BW  plan-2  CAH  0.020
 0BW  plan-2  CAF  0.020
 0BW  plan-2  CAG  0.020
 0BW  plan-2  CAV  0.020
 0BW  plan-2  OAS  0.020
 0BW  plan-2  H20  0.020
 0BW  plan-2  H21  0.020
 0BW  plan-2  H22  0.020
 0BW  plan-2  H23  0.020
 0BW  plan-3  CAY  0.020
 0BW  plan-3  NAQ  0.020
 0BW  plan-3  CAT  0.020
 0BW  plan-3  OAD  0.020
 0BW  plan-3  CAW  0.020
 0BW  plan-3  H19  0.020
 0BW  plan-4  CAX  0.020
 0BW  plan-4  CAU  0.020
 0BW  plan-4  OAE  0.020
 0BW  plan-4  OAR  0.020

