# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon Apr 13 20:43:44 2020
#   Inital geometry file: a 141 line input string
#   Ligand name: {2-[(4-chlorophenyl)methoxy]phenyl}{5-[2-(methylamino)-1,3-thiazol-4-yl]-2,3-dihydro-1H-indol-1-yl}methanone
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CNc1scc(n1)c2ccc3N(CCc3c2)C(=O)c4ccccc4OCc5ccc(Cl)cc5
#
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
 7AV  7AV  {2-[(4-chlorophenyl)methoxy]phenyl}{5-[2-(methylamino)-1,3-thiazol-4-yl]-2,3-dihydro-1H-indol-1-yl}methanone  ligand  55  33  .  2021-08-05  2021-08-05  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_7AV
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
 7AV  C1   C   CR16  0  -0.370   2.5680   0.4562  -0.3526
 7AV  C2   C   CR6   0   0.048   3.1741   0.0396   0.8378
 7AV  C3   C   CR16  0  -0.340   2.5683   0.3877   2.0456
 7AV  C12  C   CR6   0  -0.174  -2.3862   3.5113   1.1368
 7AV  C13  C   CR16  0  -0.256  -2.4614   4.8680   1.4136
 7AV  C14  C   CR16  0  -0.274  -3.5830   5.6024   1.0509
 7AV  C15  C   CR16  0  -0.240  -4.6438   4.9584   0.4337
 7AV  C16  C   CR16  0  -0.379  -4.5959   3.5948   0.1697
 7AV  C17  C   CR6   0   0.403  -3.4631   2.8672   0.5189
 7AV  C18  C   CR5   0   0.385   4.4166  -0.7419   0.7988
 7AV  C19  C   CR15  0  -0.618   5.0504  -1.2820   1.8750
 7AV  C21  C   CR5   0   0.318   6.1008  -1.6734  -0.2793
 7AV  C24  C   CH3   0  -0.532   8.0908  -2.8422  -1.0930
 7AV  C26  C   CH2   0  -0.275  -4.2616   0.8435  -0.4721
 7AV  C27  C   CR6   0   0.117  -3.6534  -0.4828  -0.8101
 7AV  C28  C   CR16  0  -0.304  -4.0098  -1.6361  -0.1233
 7AV  C29  C   CR16  0  -0.196  -3.4147  -2.8553  -0.4185
 7AV  C30  C   CR6   0  -0.050  -2.4487  -2.9080  -1.4096
 7AV  C4   C   CR16  0  -0.275   1.3948   1.1266   2.1023
 7AV  C5   C   CR56  0  -0.003   1.4040   1.1926  -0.3098
 7AV  C6   C   CR56  0   0.405   0.8151   1.5325   0.9056
 7AV  N7   N   NR5   0  -0.574  -0.3415   2.2904   0.6714
 7AV  C8   C   CH2   0  -0.287  -0.4089   2.6593  -0.7530
 7AV  C9   C   CH2   0  -0.501   0.5657   1.7003  -1.4439
 7AV  C10  C   C     0   0.498  -1.2077   2.7209   1.6151
 7AV  O11  O   O     0  -0.460  -1.0586   2.5081   2.8077
 7AV  S20  S   S2    0   0.158   6.4741  -2.1196   1.3683
 7AV  N22  N   N     0  -0.481   5.0162  -0.9694  -0.4133
 7AV  N23  N   NH1   0  -0.642   6.9031  -2.0512  -1.2818
 7AV  O25  O   O2    0  -0.466  -3.3021   1.5474   0.3075
 7AV  C31  C   CR16  0  -0.196  -2.0725  -1.7704  -2.1095
 7AV  C32  C   CR16  0  -0.292  -2.6811  -0.5645  -1.8032
 7AV  CL3  CL  CL    0  -0.126  -1.6970  -4.4232  -1.7869
 7AV  H1   H   HCR6  0   0.249   3.0133   0.1996  -1.3050
 7AV  H2   H   HCR6  0   0.249   3.0199   0.0904   2.9832
 7AV  H3   H   HCR6  0   0.266  -1.6303   5.3578   1.9055
 7AV  H4   H   HCR6  0   0.259  -3.6289   6.6629   1.2572
 7AV  H5   H   HCR6  0   0.266  -5.5283   5.5154   0.1535
 7AV  H6   H   HCR6  0   0.288  -5.4468   3.1172  -0.2967
 7AV  H7   H   HCR5  0   0.292   4.7773  -1.2519   2.9172
 7AV  H8   H   HCH3  0   0.272   8.5615  -2.9959  -2.0593
 7AV  H9   H   HCH3  0   0.242   8.8125  -2.3415  -0.4426
 7AV  H10  H   HCH3  0   0.241   7.8655  -3.8232  -0.6660
 7AV  H11  H   HCH2  0   0.250  -4.4906   1.3995  -1.3866
 7AV  H12  H   HCH2  0   0.253  -5.1930   0.7198   0.0885
 7AV  H13  H   HCR6  0   0.269  -4.7620  -1.5922   0.6544
 7AV  H14  H   HCR6  0   0.283  -3.7002  -3.7478   0.1215
 7AV  H15  H   HCR6  0   0.276   0.9680   1.3749   3.0594
 7AV  H16  H   HCH2  0   0.268  -1.4189   2.5667  -1.1402
 7AV  H17  H   HCH2  0   0.268  -0.0921   3.6968  -0.8737
 7AV  H18  H   HCH2  0   0.273   1.1462   2.2034  -2.2162
 7AV  H19  H   HCH2  0   0.262   0.0357   0.8730  -1.9221
 7AV  H20  H   HNH1  0   0.406   6.6288  -1.7838  -2.2123
 7AV  H21  H   HCR6  0   0.284  -1.3191  -1.8231  -2.8837
 7AV  H22  H   HCR6  0   0.263  -2.3968   0.3238  -2.3553

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
 7AV  C24  N23  single    1.439  0.020  1.439
 7AV  N23  C21  single    1.338  0.020  1.338
 7AV  C21  S20  aromatic  1.747  0.020  1.747
 7AV  C21  N22  aromatic  1.300  0.020  1.300
 7AV  S20  C19  aromatic  1.728  0.020  1.728
 7AV  N22  C18  aromatic  1.371  0.020  1.371
 7AV  CL3  C30  single    1.733  0.020  1.733
 7AV  C19  C18  aromatic  1.361  0.020  1.361
 7AV  C18  C2   single    1.468  0.020  1.468
 7AV  C30  C31  aromatic  1.388  0.020  1.388
 7AV  C30  C29  aromatic  1.385  0.020  1.385
 7AV  C31  C32  aromatic  1.385  0.020  1.385
 7AV  C2   C3   aromatic  1.395  0.020  1.395
 7AV  C2   C1   aromatic  1.399  0.020  1.399
 7AV  C3   C4   aromatic  1.388  0.020  1.388
 7AV  C29  C28  aromatic  1.388  0.020  1.388
 7AV  C1   C5   aromatic  1.378  0.020  1.378
 7AV  C32  C27  aromatic  1.392  0.020  1.392
 7AV  C4   C6   aromatic  1.390  0.020  1.390
 7AV  C28  C27  aromatic  1.389  0.020  1.389
 7AV  C27  C26  single    1.498  0.020  1.498
 7AV  C15  C16  aromatic  1.390  0.020  1.390
 7AV  C15  C14  aromatic  1.386  0.020  1.386
 7AV  C5   C6   aromatic  1.393  0.020  1.393
 7AV  C5   C9   single    1.499  0.020  1.499
 7AV  C6   N7   single    1.402  0.020  1.402
 7AV  C16  C17  aromatic  1.391  0.020  1.391
 7AV  C14  C13  aromatic  1.389  0.020  1.389
 7AV  C17  O25  single    1.346  0.020  1.346
 7AV  C17  C12  aromatic  1.399  0.020  1.399
 7AV  C13  C12  aromatic  1.387  0.020  1.387
 7AV  C26  O25  single    1.423  0.020  1.423
 7AV  C12  C10  single    1.498  0.020  1.498
 7AV  C9   C8   single    1.532  0.020  1.532
 7AV  N7   C10  single    1.351  0.020  1.351
 7AV  N7   C8   single    1.473  0.020  1.473
 7AV  C10  O11  double    1.221  0.020  1.221
 7AV  C1   H1   single    0.930  0.020  1.080
 7AV  C3   H2   single    0.930  0.020  1.080
 7AV  C13  H3   single    0.930  0.020  1.080
 7AV  C14  H4   single    0.930  0.020  1.080
 7AV  C15  H5   single    0.930  0.020  1.080
 7AV  C16  H6   single    0.930  0.020  1.080
 7AV  C19  H7   single    0.930  0.020  1.080
 7AV  C24  H8   single    0.970  0.020  1.090
 7AV  C24  H9   single    0.970  0.020  1.090
 7AV  C24  H10  single    0.970  0.020  1.090
 7AV  C26  H11  single    0.970  0.020  1.090
 7AV  C26  H12  single    0.970  0.020  1.090
 7AV  C28  H13  single    0.930  0.020  1.080
 7AV  C29  H14  single    0.930  0.020  1.080
 7AV  C4   H15  single    0.930  0.020  1.080
 7AV  C8   H16  single    0.970  0.020  1.090
 7AV  C8   H17  single    0.970  0.020  1.090
 7AV  C9   H18  single    0.970  0.020  1.090
 7AV  C9   H19  single    0.970  0.020  1.090
 7AV  N23  H20  single    0.860  0.020  1.020
 7AV  C31  H21  single    0.930  0.020  1.080
 7AV  C32  H22  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
 7AV  H1   C1   C5   120.11  3.000
 7AV  H1   C1   C2   119.99  3.000
 7AV  C5   C1   C2   119.90  3.000
 7AV  C18  C2   C3   121.54  3.000
 7AV  C3   C2   C1   118.30  3.000
 7AV  C18  C2   C1   120.16  3.000
 7AV  H2   C3   C4   117.63  3.000
 7AV  H2   C3   C2   120.01  3.000
 7AV  C4   C3   C2   122.36  3.000
 7AV  C10  C12  C17  120.26  3.000
 7AV  C10  C12  C13  119.69  3.000
 7AV  C17  C12  C13  119.80  3.000
 7AV  H3   C13  C14  119.95  3.000
 7AV  H3   C13  C12  119.45  3.000
 7AV  C14  C13  C12  120.59  3.000
 7AV  H4   C14  C15  120.54  3.000
 7AV  H4   C14  C13  120.20  3.000
 7AV  C15  C14  C13  119.26  3.000
 7AV  H5   C15  C16  118.94  3.000
 7AV  H5   C15  C14  120.12  3.000
 7AV  C16  C15  C14  120.94  3.000
 7AV  H6   C16  C17  121.20  3.000
 7AV  H6   C16  C15  119.22  3.000
 7AV  C17  C16  C15  119.57  3.000
 7AV  O25  C17  C16  124.80  3.000
 7AV  O25  C17  C12  115.39  3.000
 7AV  C16  C17  C12  119.81  3.000
 7AV  N22  C18  C19  115.44  3.000
 7AV  C19  C18  C2   125.76  3.000
 7AV  N22  C18  C2   118.80  3.000
 7AV  H7   C19  S20  120.39  3.000
 7AV  H7   C19  C18  129.47  3.000
 7AV  S20  C19  C18  110.14  3.000
 7AV  N23  C21  N22  125.16  3.000
 7AV  N22  C21  S20  114.44  3.000
 7AV  N23  C21  S20  120.41  3.000
 7AV  H10  C24  H9   108.34  3.000
 7AV  H10  C24  H8   108.05  3.000
 7AV  H9   C24  H8   107.95  3.000
 7AV  H10  C24  N23  111.98  3.000
 7AV  H9   C24  N23  111.78  3.000
 7AV  H8   C24  N23  108.59  3.000
 7AV  H12  C26  H11  107.90  3.000
 7AV  H12  C26  O25  110.45  3.000
 7AV  H11  C26  O25  110.34  3.000
 7AV  H12  C26  C27  111.18  3.000
 7AV  H11  C26  C27  110.26  3.000
 7AV  O25  C26  C27  106.73  3.000
 7AV  C32  C27  C28  118.90  3.000
 7AV  C28  C27  C26  121.30  3.000
 7AV  C32  C27  C26  119.77  3.000
 7AV  H13  C28  C29  119.07  3.000
 7AV  H13  C28  C27  119.99  3.000
 7AV  C29  C28  C27  120.93  3.000
 7AV  H14  C29  C30  120.66  3.000
 7AV  H14  C29  C28  120.36  3.000
 7AV  C30  C29  C28  118.98  3.000
 7AV  CL3  C30  C31  119.30  3.000
 7AV  C31  C30  C29  121.25  3.000
 7AV  CL3  C30  C29  119.45  3.000
 7AV  H15  C4   C6   122.17  3.000
 7AV  H15  C4   C3   119.61  3.000
 7AV  C6   C4   C3   118.22  3.000
 7AV  C9   C5   C6   109.94  3.000
 7AV  C9   C5   C1   129.04  3.000
 7AV  C6   C5   C1   120.98  3.000
 7AV  N7   C6   C5   109.57  3.000
 7AV  N7   C6   C4   130.19  3.000
 7AV  C5   C6   C4   120.24  3.000
 7AV  C10  N7   C8   124.49  3.000
 7AV  C8   N7   C6   109.54  3.000
 7AV  C10  N7   C6   125.74  3.000
 7AV  H17  C8   H16  108.16  3.000
 7AV  H17  C8   C9   111.13  3.000
 7AV  H16  C8   C9   112.19  3.000
 7AV  H17  C8   N7   109.38  3.000
 7AV  H16  C8   N7   111.47  3.000
 7AV  C9   C8   N7   104.49  3.000
 7AV  H19  C9   H18  107.33  3.000
 7AV  H19  C9   C8   111.27  3.000
 7AV  H18  C9   C8   111.69  3.000
 7AV  H19  C9   C5   110.23  3.000
 7AV  H18  C9   C5   113.26  3.000
 7AV  C8   C9   C5   103.10  3.000
 7AV  O11  C10  N7   123.26  3.000
 7AV  O11  C10  C12  120.02  3.000
 7AV  N7   C10  C12  116.71  3.000
 7AV  C21  S20  C19   88.67  3.000
 7AV  C21  N22  C18  111.32  3.000
 7AV  H20  N23  C24  119.49  3.000
 7AV  H20  N23  C21  117.01  3.000
 7AV  C24  N23  C21  123.47  3.000
 7AV  C26  O25  C17  119.37  3.000
 7AV  H21  C31  C32  120.46  3.000
 7AV  H21  C31  C30  120.66  3.000
 7AV  C32  C31  C30  118.89  3.000
 7AV  H22  C32  C31  119.05  3.000
 7AV  H22  C32  C27  119.90  3.000
 7AV  C31  C32  C27  121.05  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
 7AV  CONST_01  N22  C18  C2   C1      0.00   0.0  0
 7AV  CONST_02  C19  C18  C2   C1    180.00   0.0  0
 7AV  CONST_03  C4   C3   C2   C1      0.00   0.0  0
 7AV  CONST_04  C4   C6   C5   C1      0.00   0.0  0
 7AV  CONST_05  C21  N22  C18  C2    180.00   0.0  0
 7AV  CONST_06  S20  C19  C18  C2    180.00   0.0  0
 7AV  CONST_07  C6   C4   C3   C2      0.00   0.0  0
 7AV  CONST_08  C6   C5   C1   C2      0.00   0.0  0
 7AV  CONST_09  N22  C18  C2   C3    180.00   0.0  0
 7AV  CONST_10  C19  C18  C2   C3      0.00   0.0  0
 7AV  CONST_11  C5   C1   C2   C3      0.00   0.0  0
 7AV  CONST_12  C5   C6   C4   C3      0.00   0.0  0
 7AV  CONST_13  C15  C16  C17  C12     0.00   0.0  0
 7AV  CONST_14  C15  C14  C13  C12     0.00   0.0  0
 7AV  CONST_15  C16  C15  C14  C13     0.00   0.0  0
 7AV  CONST_16  C16  C17  C12  C13     0.00   0.0  0
 7AV  CONST_17  C17  C16  C15  C14     0.00   0.0  0
 7AV  CONST_18  C17  C12  C13  C14     0.00   0.0  0
 7AV  CONST_19  S20  C21  N22  C18     0.00   0.0  0
 7AV  CONST_20  C21  S20  C19  C18     0.00   0.0  0
 7AV  CONST_21  C4   C3   C2   C18   180.00   0.0  0
 7AV  CONST_22  C5   C1   C2   C18   180.00   0.0  0
 7AV  CONST_23  N22  C21  S20  C19     0.00   0.0  0
 7AV  CONST_24  C21  N22  C18  C19     0.00   0.0  0
 7AV  CONST_25  C30  C31  C32  C27     0.00   0.0  0
 7AV  CONST_26  C30  C29  C28  C27     0.00   0.0  0
 7AV  CONST_27  C31  C30  C29  C28     0.00   0.0  0
 7AV  CONST_28  C31  C32  C27  C28     0.00   0.0  0
 7AV  CONST_29  C32  C31  C30  C29     0.00   0.0  0
 7AV  CONST_30  C32  C27  C28  C29     0.00   0.0  0
 7AV  CONST_31  N22  C18  C19  S20     0.00   0.0  0
 7AV  CONST_32  O25  C17  C12  C13   180.00   0.0  0
 7AV  CONST_33  C10  C12  C13  C14   180.00   0.0  0
 7AV  CONST_34  O25  C17  C16  C15   180.00   0.0  0
 7AV  CONST_35  C10  C12  C17  C16   180.00   0.0  0
 7AV  CONST_36  N23  C21  N22  C18   180.00   0.0  0
 7AV  CONST_37  N23  C21  S20  C19   180.00   0.0  0
 7AV  CONST_38  C31  C32  C27  C26   180.00   0.0  0
 7AV  CONST_39  C29  C28  C27  C26   180.00   0.0  0
 7AV  CONST_40  CL3  C30  C29  C28   180.00   0.0  0
 7AV  CONST_41  CL3  C30  C31  C32   180.00   0.0  0
 7AV  CONST_42  C6   N7   C10  C12   180.00   0.0  0
 7AV  CONST_43  C8   N7   C10  C12     0.00   0.0  0
 7AV  CONST_44  H2   C3   C2   C1    180.00   0.0  0
 7AV  CONST_45  H7   C19  C18  C2      0.00   0.0  0
 7AV  CONST_46  H15  C4   C3   C2    180.00   0.0  0
 7AV  CONST_47  H1   C1   C2   C3    180.00   0.0  0
 7AV  CONST_48  H6   C16  C17  C12   180.00   0.0  0
 7AV  CONST_49  H4   C14  C13  C12   180.00   0.0  0
 7AV  CONST_50  H5   C15  C14  C13   180.00   0.0  0
 7AV  CONST_51  H3   C13  C14  C15   180.00   0.0  0
 7AV  CONST_52  H21  C31  C32  C27   180.00   0.0  0
 7AV  CONST_53  H14  C29  C28  C27   180.00   0.0  0
 7AV  CONST_54  H22  C32  C27  C28   180.00   0.0  0
 7AV  CONST_55  H13  C28  C29  C30   180.00   0.0  0
 7AV  CONST_56  O11  C10  N7   C6      0.00   0.0  0
 7AV  CONST_57  O11  C10  N7   C8    180.00   0.0  0
 7AV  CONST_58  S20  C21  N23  C24     0.00   0.0  0
 7AV  CONST_59  N22  C21  N23  C24   180.00   0.0  0
 7AV  CONST_60  H20  N23  C21  S20   180.00   0.0  0
 7AV  Var_01    C8   C9   C5   C1   -169.23  30.0  1
 7AV  Var_02    C8   N7   C6   C4    169.89  30.0  1
 7AV  Var_03    N7   C8   C9   C5    -17.61  30.0  1
 7AV  Var_04    C9   C8   N7   C6     17.26  30.0  1
 7AV  Var_05    N7   C10  C12  C13  -109.83  30.0  2
 7AV  Var_06    C27  C26  O25  C17   166.32  30.0  1
 7AV  Var_07    O25  C26  C27  C28   101.52  30.0  2
 7AV  Var_08    H8   C24  N23  C21  -179.28  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
 7AV  plan-1  C2   0.020
 7AV  plan-1  C18  0.020
 7AV  plan-1  C19  0.020
 7AV  plan-1  C21  0.020
 7AV  plan-1  S20  0.020
 7AV  plan-1  N22  0.020
 7AV  plan-1  N23  0.020
 7AV  plan-1  H7   0.020
 7AV  plan-2  C12  0.020
 7AV  plan-2  C13  0.020
 7AV  plan-2  C14  0.020
 7AV  plan-2  C15  0.020
 7AV  plan-2  C16  0.020
 7AV  plan-2  C17  0.020
 7AV  plan-2  C10  0.020
 7AV  plan-2  O25  0.020
 7AV  plan-2  H3   0.020
 7AV  plan-2  H4   0.020
 7AV  plan-2  H5   0.020
 7AV  plan-2  H6   0.020
 7AV  plan-3  C1   0.020
 7AV  plan-3  C2   0.020
 7AV  plan-3  C3   0.020
 7AV  plan-3  C18  0.020
 7AV  plan-3  C4   0.020
 7AV  plan-3  C5   0.020
 7AV  plan-3  C6   0.020
 7AV  plan-3  N7   0.020
 7AV  plan-3  C9   0.020
 7AV  plan-3  H1   0.020
 7AV  plan-3  H2   0.020
 7AV  plan-3  H15  0.020
 7AV  plan-4  C26  0.020
 7AV  plan-4  C27  0.020
 7AV  plan-4  C28  0.020
 7AV  plan-4  C29  0.020
 7AV  plan-4  C30  0.020
 7AV  plan-4  C31  0.020
 7AV  plan-4  C32  0.020
 7AV  plan-4  CL3  0.020
 7AV  plan-4  H13  0.020
 7AV  plan-4  H14  0.020
 7AV  plan-4  H21  0.020
 7AV  plan-4  H22  0.020
 7AV  plan-5  C12  0.020
 7AV  plan-5  C6   0.020
 7AV  plan-5  N7   0.020
 7AV  plan-5  C8   0.020
 7AV  plan-5  C10  0.020
 7AV  plan-5  O11  0.020
 7AV  plan-6  C21  0.020
 7AV  plan-6  C24  0.020
 7AV  plan-6  N23  0.020
 7AV  plan-6  H20  0.020

