# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon May  4 14:23:19 2020
#   Inital geometry file: a 138 line input string
#   Ligand name: 4-bromo-6-[(3,4-dichlorophenyl)sulfanyl]-1-{[4-(dimethylcarbamoyl)phenyl]methyl}-1H-indole-2-carboxylic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CN(C)C(=O)c1ccc(Cn2c(cc3c(Br)cc(Sc4ccc(Cl)c(Cl)c4)cc23)C(O)=O)cc1
#
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
 E7V  E7V  '4-bromo-6-[(3,4-dichlorophenyl)sulfanyl]-1-{[4-(dimethylcarbamoyl)phenyl]methyl}-1H-indole-2-carboxylic acid'  ligand  53  34  .  2021-08-09  2021-08-09  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_E7V
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
 E7V  C2   C   CR56  0   0.166  -0.3760   1.6557   0.4183
 E7V  C4   C   CR16  0  -0.271  -0.6034  -0.7721   0.1236
 E7V  C5   C   CR6   0  -0.220  -1.6819  -0.7287   0.9803
 E7V  C7   C   CR15  0  -0.373   0.5064   2.6523  -0.0507
 E7V  C6   C   CR16  0  -0.211  -2.1295   0.4745   1.5677
 E7V  C8   C   CR5   0   0.211   1.4136   2.0291  -0.8678
 E7V  C1   C   CR6   0  -0.228  -1.4856   1.6496   1.2755
 E7V  C11  C   C     0   0.526   2.5052   2.7523  -1.5404
 E7V  C3   C   CR56  0   0.382   0.0470   0.4341  -0.1488
 E7V  C19  C   CR6   0  -0.017  -6.5648  -2.0321  -0.5594
 E7V  C20  C   CR6   0   0.020  -5.5417  -1.2149  -1.0261
 E7V  CL2  CL  CL    0  -0.089  -5.8110  -0.1476  -2.3500
 E7V  C21  C   CR16  0  -0.186  -4.2859  -1.2530  -0.4400
 E7V  C18  C   CR16  0  -0.204  -6.3212  -2.8861   0.5063
 E7V  C17  C   CR16  0  -0.263  -5.0763  -2.9171   1.1072
 E7V  C16  C   CR6   0  -0.124  -4.0513  -2.1011   0.6345
 E7V  S15  S   S2    0   0.120  -2.4748  -2.2469   1.4192
 E7V  BR1  BR  BR    0  -0.024  -2.0624   3.2685   2.0377
 E7V  O12  O   OH1   0  -0.587   3.2500   2.0013  -2.3305
 E7V  O13  O   O     0  -0.429   2.6830   3.9338  -1.3679
 E7V  N9   N   NR5   0  -0.588   1.1302   0.6800  -0.9410
 E7V  C14  C   CH2   0  -0.383   1.8761  -0.3586  -1.6246
 E7V  C24  C   CR6   0   0.110   3.1761  -0.7081  -0.9461
 E7V  C25  C   CR16  0  -0.284   3.3291  -0.6111   0.4327
 E7V  C26  C   CR16  0  -0.254   4.5171  -0.9908   1.0379
 E7V  C29  C   CR16  0  -0.285   4.2365  -1.1857  -1.7078
 E7V  C28  C   CR16  0  -0.245   5.4315  -1.5485  -1.1077
 E7V  C27  C   CR6   0  -0.077   5.5850  -1.4457   0.2721
 E7V  C30  C   C     0   0.511   6.8227  -1.9205   0.9652
 E7V  O31  O   O     0  -0.493   6.7220  -2.7008   1.9052
 E7V  N32  N   NT    0  -0.439   8.0133  -1.4972   0.4986
 E7V  C33  C   CH3   0  -0.525   9.2277  -2.0544   1.0592
 E7V  C34  C   CH3   0  -0.530   8.2103  -0.3221  -0.3275
 E7V  H1   H   HCR6  0   0.296  -0.2877  -1.7111  -0.3097
 E7V  H2   H   HCR5  0   0.275   0.4875   3.7054   0.1771
 E7V  H3   H   HCR6  0   0.296  -2.9736   0.4525   2.2436
 E7V  H4   H   HCR6  0   0.293  -3.5023  -0.6185  -0.8313
 E7V  H5   H   HCR6  0   0.295  -7.1122  -3.5237   0.8784
 E7V  H6   H   HCR6  0   0.284  -4.9138  -3.5770   1.9494
 E7V  H7   H   HOH1  0   0.495   3.9559   2.5318  -2.7313
 E7V  H8   H   HCH2  0   0.299   1.2382  -1.2418  -1.6608
 E7V  H9   H   HCH2  0   0.299   2.0418  -0.0737  -2.6608
 E7V  H10  H   HCR6  0   0.258   2.5208  -0.2425   1.0527
 E7V  H11  H   HCR6  0   0.262   4.6130  -0.9189   2.1136
 E7V  H12  H   HCR6  0   0.258   4.1338  -1.2707  -2.7828
 E7V  H13  H   HCR6  0   0.268   6.2440  -1.9164  -1.7219
 E7V  H14  H   HCH3  0   0.247  10.0160  -2.0037   0.3095
 E7V  H15  H   HCH3  0   0.240   9.5578  -1.4989   1.9403
 E7V  H16  H   HCH3  0   0.253   9.0868  -3.0950   1.3372
 E7V  H17  H   HCH3  0   0.245   8.6711  -0.5851  -1.2809
 E7V  H18  H   HCH3  0   0.263   7.2744   0.1898  -0.5246
 E7V  H19  H   HCH3  0   0.252   8.8699   0.3786   0.1880
 E7V  CL1  CL  CL    0  -0.095  -8.1266  -1.9926  -1.2808

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
 E7V  BR1  C1   single    1.880  0.020  1.880
 E7V  O13  C11  double    1.207  0.020  1.207
 E7V  C1   C6   aromatic  1.371  0.020  1.371
 E7V  C1   C2   aromatic  1.402  0.020  1.402
 E7V  C7   C2   aromatic  1.411  0.020  1.411
 E7V  C7   C8   aromatic  1.371  0.020  1.371
 E7V  C6   C5   aromatic  1.412  0.020  1.412
 E7V  C2   C3   aromatic  1.412  0.020  1.412
 E7V  C11  C8   single    1.472  0.020  1.472
 E7V  C11  O12  single    1.320  0.020  1.320
 E7V  C8   N9   aromatic  1.380  0.020  1.380
 E7V  C5   C4   aromatic  1.378  0.020  1.378
 E7V  C5   S15  single    1.768  0.020  1.768
 E7V  C3   N9   aromatic  1.364  0.020  1.364
 E7V  C3   C4   aromatic  1.397  0.020  1.397
 E7V  N9   C14  single    1.450  0.020  1.450
 E7V  S15  C16  single    1.767  0.020  1.767
 E7V  C14  C24  single    1.507  0.020  1.507
 E7V  C29  C24  aromatic  1.390  0.020  1.390
 E7V  C29  C28  aromatic  1.385  0.020  1.385
 E7V  C24  C25  aromatic  1.391  0.020  1.391
 E7V  C16  C21  aromatic  1.389  0.020  1.389
 E7V  C16  C17  aromatic  1.393  0.020  1.393
 E7V  C21  C20  aromatic  1.386  0.020  1.386
 E7V  C28  C27  aromatic  1.392  0.020  1.392
 E7V  C25  C26  aromatic  1.386  0.020  1.386
 E7V  C17  C18  aromatic  1.383  0.020  1.383
 E7V  C34  N32  single    1.450  0.020  1.450
 E7V  C27  C26  aromatic  1.391  0.020  1.391
 E7V  C27  C30  single    1.496  0.020  1.496
 E7V  C20  CL2  single    1.722  0.020  1.722
 E7V  C20  C19  aromatic  1.390  0.020  1.390
 E7V  N32  C33  single    1.449  0.020  1.449
 E7V  N32  C30  single    1.347  0.020  1.347
 E7V  C18  C19  aromatic  1.387  0.020  1.387
 E7V  C30  O31  double    1.226  0.020  1.226
 E7V  C19  CL1  single    1.721  0.020  1.721
 E7V  C4   H1   single    0.930  0.020  1.080
 E7V  C7   H2   single    0.930  0.020  1.080
 E7V  C6   H3   single    0.930  0.020  1.080
 E7V  C21  H4   single    0.930  0.020  1.080
 E7V  C18  H5   single    0.930  0.020  1.080
 E7V  C17  H6   single    0.930  0.020  1.080
 E7V  O12  H7   single    0.850  0.020  0.980
 E7V  C14  H8   single    0.970  0.020  1.090
 E7V  C14  H9   single    0.970  0.020  1.090
 E7V  C25  H10  single    0.930  0.020  1.080
 E7V  C26  H11  single    0.930  0.020  1.080
 E7V  C29  H12  single    0.930  0.020  1.080
 E7V  C28  H13  single    0.930  0.020  1.080
 E7V  C33  H14  single    0.970  0.020  1.090
 E7V  C33  H15  single    0.970  0.020  1.090
 E7V  C33  H16  single    0.970  0.020  1.090
 E7V  C34  H17  single    0.970  0.020  1.090
 E7V  C34  H18  single    0.970  0.020  1.090
 E7V  C34  H19  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
 E7V  C3   C2   C1   118.62  3.000
 E7V  C3   C2   C7   106.87  3.000
 E7V  C1   C2   C7   134.51  3.000
 E7V  H1   C4   C3   122.39  3.000
 E7V  H1   C4   C5   120.33  3.000
 E7V  C3   C4   C5   117.28  3.000
 E7V  S15  C5   C6   119.10  3.000
 E7V  S15  C5   C4   118.57  3.000
 E7V  C6   C5   C4   122.25  3.000
 E7V  H2   C7   C8   125.59  3.000
 E7V  H2   C7   C2   127.50  3.000
 E7V  C8   C7   C2   106.91  3.000
 E7V  H3   C6   C1   121.13  3.000
 E7V  H3   C6   C5   119.35  3.000
 E7V  C1   C6   C5   119.52  3.000
 E7V  N9   C8   C11  127.45  3.000
 E7V  N9   C8   C7   109.88  3.000
 E7V  C11  C8   C7   122.67  3.000
 E7V  BR1  C1   C6   120.49  3.000
 E7V  C6   C1   C2   120.37  3.000
 E7V  BR1  C1   C2   119.13  3.000
 E7V  O13  C11  O12  124.00  3.000
 E7V  O12  C11  C8   114.35  3.000
 E7V  O13  C11  C8   121.65  3.000
 E7V  N9   C3   C4   129.67  3.000
 E7V  C4   C3   C2   121.95  3.000
 E7V  N9   C3   C2   108.38  3.000
 E7V  C18  C19  C20  119.38  3.000
 E7V  C18  C19  CL1  119.71  3.000
 E7V  C20  C19  CL1  120.91  3.000
 E7V  C21  C20  CL2  118.93  3.000
 E7V  CL2  C20  C19  120.49  3.000
 E7V  C21  C20  C19  120.57  3.000
 E7V  H4   C21  C16  121.05  3.000
 E7V  H4   C21  C20  119.16  3.000
 E7V  C16  C21  C20  119.79  3.000
 E7V  H5   C18  C17  119.71  3.000
 E7V  H5   C18  C19  119.90  3.000
 E7V  C17  C18  C19  120.39  3.000
 E7V  H6   C17  C16  120.72  3.000
 E7V  H6   C17  C18  119.15  3.000
 E7V  C16  C17  C18  120.13  3.000
 E7V  S15  C16  C17  117.23  3.000
 E7V  C17  C16  C21  119.74  3.000
 E7V  S15  C16  C21  123.00  3.000
 E7V  C16  S15  C5   102.65  3.000
 E7V  H7   O12  C11  110.30  3.000
 E7V  C14  N9   C3   123.58  3.000
 E7V  C14  N9   C8   128.28  3.000
 E7V  C3   N9   C8   107.96  3.000
 E7V  H9   C14  H8   105.65  3.000
 E7V  H9   C14  C24  110.99  3.000
 E7V  H8   C14  C24  109.38  3.000
 E7V  H9   C14  N9   109.87  3.000
 E7V  H8   C14  N9   107.16  3.000
 E7V  C24  C14  N9   113.42  3.000
 E7V  C29  C24  C25  118.90  3.000
 E7V  C25  C24  C14  121.67  3.000
 E7V  C29  C24  C14  119.40  3.000
 E7V  H10  C25  C26  118.86  3.000
 E7V  H10  C25  C24  120.60  3.000
 E7V  C26  C25  C24  120.53  3.000
 E7V  H11  C26  C27  120.06  3.000
 E7V  H11  C26  C25  119.45  3.000
 E7V  C27  C26  C25  120.49  3.000
 E7V  H12  C29  C28  119.41  3.000
 E7V  H12  C29  C24  119.89  3.000
 E7V  C28  C29  C24  120.70  3.000
 E7V  H13  C28  C27  120.29  3.000
 E7V  H13  C28  C29  119.37  3.000
 E7V  C27  C28  C29  120.34  3.000
 E7V  C30  C27  C28  121.81  3.000
 E7V  C30  C27  C26  118.95  3.000
 E7V  C28  C27  C26  119.03  3.000
 E7V  N32  C30  O31  122.57  3.000
 E7V  O31  C30  C27  119.30  3.000
 E7V  N32  C30  C27  118.11  3.000
 E7V  C34  N32  C33  114.73  3.000
 E7V  C33  N32  C30  119.07  3.000
 E7V  C34  N32  C30  124.90  3.000
 E7V  H16  C33  H15  108.65  3.000
 E7V  H16  C33  H14  108.34  3.000
 E7V  H15  C33  H14  108.22  3.000
 E7V  H16  C33  N32  111.03  3.000
 E7V  H15  C33  N32  111.69  3.000
 E7V  H14  C33  N32  108.81  3.000
 E7V  H19  C34  H18  107.71  3.000
 E7V  H19  C34  H17  108.19  3.000
 E7V  H18  C34  H17  108.63  3.000
 E7V  H19  C34  N32  109.46  3.000
 E7V  H18  C34  N32  111.64  3.000
 E7V  H17  C34  N32  111.09  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
 E7V  CONST_01  C5   C6   C1   C2      0.00   0.0  0
 E7V  CONST_02  N9   C8   C7   C2      0.00   0.0  0
 E7V  CONST_03  C8   N9   C3   C2      0.00   0.0  0
 E7V  CONST_04  C5   C4   C3   C2      0.00   0.0  0
 E7V  CONST_05  C1   C6   C5   C4      0.00   0.0  0
 E7V  CONST_06  C1   C2   C3   C4      0.00   0.0  0
 E7V  CONST_07  C7   C2   C3   C4    180.00   0.0  0
 E7V  CONST_08  C8   N9   C3   C4    180.00   0.0  0
 E7V  CONST_09  N9   C3   C4   C5    180.00   0.0  0
 E7V  CONST_10  C6   C1   C2   C7    180.00   0.0  0
 E7V  CONST_11  N9   C3   C2   C7      0.00   0.0  0
 E7V  CONST_12  C3   N9   C8   C7      0.00   0.0  0
 E7V  CONST_13  C3   C2   C1   C6      0.00   0.0  0
 E7V  CONST_14  C3   C4   C5   C6      0.00   0.0  0
 E7V  CONST_15  C1   C2   C7   C8    180.00   0.0  0
 E7V  CONST_16  C3   C2   C7   C8      0.00   0.0  0
 E7V  CONST_17  N9   C3   C2   C1    180.00   0.0  0
 E7V  CONST_18  C16  C21  C20  C19     0.00   0.0  0
 E7V  CONST_19  C16  C17  C18  C19     0.00   0.0  0
 E7V  CONST_20  C17  C16  C21  C20     0.00   0.0  0
 E7V  CONST_21  C17  C18  C19  C20     0.00   0.0  0
 E7V  CONST_22  C18  C17  C16  C21     0.00   0.0  0
 E7V  CONST_23  C18  C19  C20  C21     0.00   0.0  0
 E7V  CONST_24  C27  C28  C29  C24     0.00   0.0  0
 E7V  CONST_25  C27  C26  C25  C24     0.00   0.0  0
 E7V  CONST_26  C28  C29  C24  C25     0.00   0.0  0
 E7V  CONST_27  C28  C27  C26  C25     0.00   0.0  0
 E7V  CONST_28  C29  C24  C25  C26     0.00   0.0  0
 E7V  CONST_29  C29  C28  C27  C26     0.00   0.0  0
 E7V  CONST_30  C11  C8   C7   C2    180.00   0.0  0
 E7V  CONST_31  C14  N9   C3   C2    180.00   0.0  0
 E7V  CONST_32  C14  N9   C3   C4      0.00   0.0  0
 E7V  CONST_33  BR1  C1   C6   C5    180.00   0.0  0
 E7V  CONST_34  BR1  C1   C2   C7      0.00   0.0  0
 E7V  CONST_35  C14  N9   C8   C7    180.00   0.0  0
 E7V  CONST_36  S15  C5   C6   C1    180.00   0.0  0
 E7V  CONST_37  C3   N9   C8   C11   180.00   0.0  0
 E7V  CONST_38  BR1  C1   C2   C3    180.00   0.0  0
 E7V  CONST_39  S15  C5   C4   C3    180.00   0.0  0
 E7V  CONST_40  C21  C20  C19  CL1   180.00   0.0  0
 E7V  CONST_41  C17  C18  C19  CL1   180.00   0.0  0
 E7V  CONST_42  S15  C16  C21  C20   180.00   0.0  0
 E7V  CONST_43  C16  C21  C20  CL2   180.00   0.0  0
 E7V  CONST_44  C18  C19  C20  CL2   180.00   0.0  0
 E7V  CONST_45  S15  C16  C17  C18   180.00   0.0  0
 E7V  CONST_46  C28  C29  C24  C14   180.00   0.0  0
 E7V  CONST_47  C26  C25  C24  C14   180.00   0.0  0
 E7V  CONST_48  C30  C27  C26  C25   180.00   0.0  0
 E7V  CONST_49  C30  C27  C28  C29   180.00   0.0  0
 E7V  CONST_50  H3   C6   C1   C2    180.00   0.0  0
 E7V  CONST_51  H1   C4   C3   C2    180.00   0.0  0
 E7V  CONST_52  H2   C7   C2   C1      0.00   0.0  0
 E7V  CONST_53  H4   C21  C20  C19   180.00   0.0  0
 E7V  CONST_54  H6   C17  C18  C19   180.00   0.0  0
 E7V  CONST_55  H5   C18  C19  C20   180.00   0.0  0
 E7V  CONST_56  H13  C28  C29  C24   180.00   0.0  0
 E7V  CONST_57  H11  C26  C25  C24   180.00   0.0  0
 E7V  CONST_58  H12  C29  C24  C25   180.00   0.0  0
 E7V  CONST_59  H10  C25  C24  C29   180.00   0.0  0
 E7V  CONST_61  C33  N32  C30  C27   180.00   0.0  0
 E7V  CONST_62  H7   O12  C11  C8    180.00   0.0  0
 E7V  CONST_64  C33  N32  C30  O31     0.00   0.0  0
 E7V  Var_01    C21  C16  S15  C5     21.78  30.0  2
 E7V  Var_02    C24  C14  N9   C8     72.17  30.0  2
 E7V  Var_03    C29  C24  C14  N9   -151.36  30.0  2
 E7V  Var_04    O13  C11  C8   C7      2.52  30.0  3
 E7V  Var_05    N32  C30  C27  C26  -134.26  30.0  2
 E7V  Var_06    H17  C34  N32  C30  -121.02  30.0  3
 E7V  Var_07    H14  C33  N32  C30   152.86  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
 E7V  plan-1  C19  0.020
 E7V  plan-1  C20  0.020
 E7V  plan-1  CL2  0.020
 E7V  plan-1  C21  0.020
 E7V  plan-1  C18  0.020
 E7V  plan-1  C17  0.020
 E7V  plan-1  C16  0.020
 E7V  plan-1  S15  0.020
 E7V  plan-1  H4   0.020
 E7V  plan-1  H5   0.020
 E7V  plan-1  H6   0.020
 E7V  plan-1  CL1  0.020
 E7V  plan-2  C14  0.020
 E7V  plan-2  C24  0.020
 E7V  plan-2  C25  0.020
 E7V  plan-2  C26  0.020
 E7V  plan-2  C29  0.020
 E7V  plan-2  C28  0.020
 E7V  plan-2  C27  0.020
 E7V  plan-2  C30  0.020
 E7V  plan-2  H10  0.020
 E7V  plan-2  H11  0.020
 E7V  plan-2  H12  0.020
 E7V  plan-2  H13  0.020
 E7V  plan-3  C2   0.020
 E7V  plan-3  C4   0.020
 E7V  plan-3  C5   0.020
 E7V  plan-3  C7   0.020
 E7V  plan-3  C6   0.020
 E7V  plan-3  C8   0.020
 E7V  plan-3  C1   0.020
 E7V  plan-3  C11  0.020
 E7V  plan-3  C3   0.020
 E7V  plan-3  S15  0.020
 E7V  plan-3  BR1  0.020
 E7V  plan-3  N9   0.020
 E7V  plan-3  C14  0.020
 E7V  plan-3  H1   0.020
 E7V  plan-3  H2   0.020
 E7V  plan-3  H3   0.020
 E7V  plan-4  C27  0.020
 E7V  plan-4  C30  0.020
 E7V  plan-4  O31  0.020
 E7V  plan-4  N32  0.020
 E7V  plan-4  C33  0.020
 E7V  plan-4  C34  0.020
 E7V  plan-5  C8   0.020
 E7V  plan-5  C11  0.020
 E7V  plan-5  O12  0.020
 E7V  plan-5  O13  0.020
 E7V  plan-5  H7   0.020

