# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon Apr 13 02:05:12 2020
#   Inital geometry file: a 136 line input string
#   Ligand name: 2-chloranyl-6-fluoranyl-N-[4-[3-(trifluoromethyl)phenyl]sulfonyl-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]benzamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Fc1cccc(Cl)c1C(=O)Nc2ccc3OCCN(Cc3c2)[S](=O)(=O)c4cccc(c4)C(F)(F)F
#
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
 76E  76E  2-chloranyl-6-fluoranyl-N-[4-[3-(trifluoromethyl)phenyl]sulfonyl-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]benzamide  ligand  52  35  .  2022-03-10  2022-03-10
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_76E
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
 76E  C1    C   CR16  0  -0.232   3.4634  -2.3264  -1.8221
 76E  C2    C   CR16  0  -0.246  -6.4320  -0.8553   1.3389
 76E  C3    C   CR16  0  -0.249   2.1071  -2.6038  -1.8545
 76E  C4    C   CR16  0  -0.306  -0.3682   1.5726  -1.8997
 76E  C5    C   CR16  0  -0.328   0.8992   2.0510  -2.1976
 76E  C6    C   CR16  0  -0.397  -5.6897  -1.7344   0.5643
 76E  C7    C   CR16  0  -0.241   4.0023  -1.5952  -0.7743
 76E  C8    C   CR16  0  -0.219  -6.0889   0.4858   1.4251
 76E  C9    C   CR16  0  -0.411   0.2546   1.4949   0.4173
 76E  C10   C   CR16  0  -0.264   1.8052  -1.4314   0.2280
 76E  C11   C   CR6   0  -0.219  -4.2150   0.0900  -0.0595
 76E  C12   C   CR6   0   0.069   1.5222   1.9696   0.1236
 76E  C13   C   CR6   0  -0.173   1.2813  -2.1625  -0.8254
 76E  C14   C   CR6   0   0.391  -0.7017   1.2918  -0.5777
 76E  C15   C   CR6   0   0.326   1.8405   2.2587  -1.2034
 76E  C16   C   CR6   0   0.563  -4.6010  -1.2391  -0.1223
 76E  C17   C   CR6   0  -0.179   3.1622  -1.1410   0.2318
 76E  C18   C   CR6   0  -0.034  -4.9850   0.9424   0.7235
 76E  C19   C   C     0   0.495  -3.0594   0.5775  -0.8881
 76E  C20   C   CH2   0  -0.409   2.5301   2.1910   1.2188
 76E  C21   C   CH2   0  -0.350   4.7070   1.9302   0.0604
 76E  C22   C   CH2   0  -0.188   4.1814   1.9354  -1.3639
 76E  C23   C   CT    0   1.068  -0.1807  -2.4866  -0.8849
 76E  N24   N   N     0  -0.562   3.7685   1.4337   1.0608
 76E  O26   O   O     0  -0.432  -3.1732   0.7365  -2.0863
 76E  O29   O   O2    0  -0.493   3.0527   2.7803  -1.5424
 76E  F30   F   F     0  -0.294  -3.8726  -2.0662  -0.8791
 76E  F31   F   F     0  -0.310  -0.3856  -3.7963  -1.0762
 76E  F32   F   F     0  -0.302  -0.8253  -2.1465   0.2331
 76E  F33   F   F     0  -0.309  -0.7785  -1.8530  -1.9012
 76E  S34   S   S     0   1.397   3.8301  -0.1382   1.5396
 76E  CL35  CL  CL    0  -0.098  -4.5578   2.6153   0.8117
 76E  H1    H   HCR6  0   0.286   4.1062  -2.6859  -2.6133
 76E  H3    H   HCR6  0   0.289   1.7048  -3.1732  -2.6825
 76E  H7    H   HCR6  0   0.300   5.0642  -1.3901  -0.7521
 76E  H6    H   HCR6  0   0.294  -5.9516  -2.7813   0.4929
 76E  H8    H   HCR6  0   0.292  -6.6733   1.1667   2.0274
 76E  H4    H   HCR6  0   0.286  -1.0716   1.4210  -2.7009
 76E  H5    H   HCR6  0   0.270   1.1557   2.2712  -3.2261
 76E  H9    H   HCR6  0   0.283   0.0049   1.2760   1.4503
 76E  H10   H   HCR6  0   0.295   1.1768  -1.0975   1.0406
 76E  H201  H   HCH2  0   0.294   2.8268   3.2426   1.2485
 76E  H202  H   HCH2  0   0.296   2.0904   1.9701   2.1887
 76E  H211  H   HCH2  0   0.284   5.6267   1.3476   0.0930
 76E  H212  H   HCH2  0   0.279   4.9744   2.9476   0.3551
 76E  H221  H   HCH2  0   0.262   4.9666   2.3303  -2.0099
 76E  H222  H   HCH2  0   0.227   3.9509   0.9229  -1.7077
 76E  N25   N   NH1   0  -0.725  -1.9470   0.8058  -0.1610
 76E  O27   O   OS    0  -0.643   2.9402  -0.2655   2.6810
 76E  O28   O   OS    0  -0.643   5.2339  -0.4897   1.6662
 76E  H2    H   HCR6  0   0.287  -7.2922  -1.2202   1.8829
 76E  H25   H   HNH1  0   0.424  -2.0195   0.6102   0.8265

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
 76E  C1   C3    aromatic  1.385  0.020  1.385
 76E  C1   C7    aromatic  1.387  0.020  1.387
 76E  C2   C6    aromatic  1.387  0.020  1.387
 76E  C2   C8    aromatic  1.387  0.020  1.387
 76E  C3   C13   aromatic  1.391  0.020  1.391
 76E  C4   C5    aromatic  1.387  0.020  1.387
 76E  C4   C14   aromatic  1.392  0.020  1.392
 76E  C5   C15   aromatic  1.385  0.020  1.385
 76E  C6   C16   aromatic  1.379  0.020  1.379
 76E  C7   C17   aromatic  1.387  0.020  1.387
 76E  C8   C18   aromatic  1.385  0.020  1.385
 76E  C9   C12   aromatic  1.385  0.020  1.385
 76E  C9   C14   aromatic  1.395  0.020  1.395
 76E  C10  C13   aromatic  1.385  0.020  1.385
 76E  C10  C17   aromatic  1.388  0.020  1.388
 76E  C11  C16   aromatic  1.385  0.020  1.385
 76E  C11  C18   aromatic  1.390  0.020  1.390
 76E  C11  C19   single    1.503  0.020  1.503
 76E  C12  C15   aromatic  1.395  0.020  1.395
 76E  C12  C20   single    1.505  0.020  1.505
 76E  C13  C23   single    1.499  0.020  1.499
 76E  C14  N25   single    1.400  0.020  1.400
 76E  C15  O29   single    1.363  0.020  1.363
 76E  C16  F30   single    1.337  0.020  1.337
 76E  C17  S34   single    1.778  0.020  1.778
 76E  C18  CL35  single    1.729  0.020  1.729
 76E  C19  N25   single    1.348  0.020  1.348
 76E  C19  O26   double    1.214  0.020  1.214
 76E  C20  N24   single    1.460  0.020  1.460
 76E  C21  C22   single    1.518  0.020  1.518
 76E  C21  N24   single    1.459  0.020  1.459
 76E  C22  O29   single    1.421  0.020  1.421
 76E  C23  F31   single    1.339  0.020  1.339
 76E  C23  F32   single    1.335  0.020  1.335
 76E  C23  F33   single    1.339  0.020  1.339
 76E  N24  S34   single    1.644  0.020  1.644
 76E  O27  S34   double    1.453  0.020  1.453
 76E  O28  S34   double    1.453  0.020  1.453
 76E  C1   H1    single    0.930  0.020  1.080
 76E  C3   H3    single    0.930  0.020  1.080
 76E  C7   H7    single    0.930  0.020  1.080
 76E  C2   H2    single    0.930  0.020  1.080
 76E  C6   H6    single    0.930  0.020  1.080
 76E  C8   H8    single    0.930  0.020  1.080
 76E  C4   H4    single    0.930  0.020  1.080
 76E  C5   H5    single    0.930  0.020  1.080
 76E  C9   H9    single    0.930  0.020  1.080
 76E  C10  H10   single    0.930  0.020  1.080
 76E  C20  H201  single    0.970  0.020  1.090
 76E  C20  H202  single    0.970  0.020  1.090
 76E  N25  H25   single    0.860  0.020  1.020
 76E  C21  H211  single    0.970  0.020  1.090
 76E  C21  H212  single    0.970  0.020  1.090
 76E  C22  H221  single    0.970  0.020  1.090
 76E  C22  H222  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
 76E  H1    C1   C7    119.83  3.000
 76E  H1    C1   C3    119.91  3.000
 76E  C7    C1   C3    120.26  3.000
 76E  H2    C2   C8    119.46  3.000
 76E  H2    C2   C6    119.53  3.000
 76E  C8    C2   C6    121.00  3.000
 76E  H3    C3   C13   120.80  3.000
 76E  H3    C3   C1    119.17  3.000
 76E  C13   C3   C1    120.04  3.000
 76E  H4    C4   C14   121.44  3.000
 76E  H4    C4   C5    119.06  3.000
 76E  C14   C4   C5    119.50  3.000
 76E  H5    C5   C15   119.37  3.000
 76E  H5    C5   C4    119.38  3.000
 76E  C15   C5   C4    121.24  3.000
 76E  H6    C6   C16   120.39  3.000
 76E  H6    C6   C2    121.38  3.000
 76E  C16   C6   C2    118.22  3.000
 76E  H7    C7   C17   121.17  3.000
 76E  H7    C7   C1    119.79  3.000
 76E  C17   C7   C1    119.04  3.000
 76E  H8    C8   C18   120.36  3.000
 76E  H8    C8   C2    120.67  3.000
 76E  C18   C8   C2    118.97  3.000
 76E  H9    C9   C14   119.47  3.000
 76E  H9    C9   C12   118.79  3.000
 76E  C14   C9   C12   121.74  3.000
 76E  H10   C10  C17   120.14  3.000
 76E  H10   C10  C13   121.01  3.000
 76E  C17   C10  C13   118.84  3.000
 76E  C19   C11  C18   122.51  3.000
 76E  C19   C11  C16   120.02  3.000
 76E  C18   C11  C16   117.35  3.000
 76E  C20   C12  C15   120.60  3.000
 76E  C20   C12  C9    120.61  3.000
 76E  C15   C12  C9    118.79  3.000
 76E  C23   C13  C10   120.88  3.000
 76E  C23   C13  C3    118.76  3.000
 76E  C10   C13  C3    120.36  3.000
 76E  N25   C14  C9    116.61  3.000
 76E  N25   C14  C4    124.45  3.000
 76E  C9    C14  C4    118.93  3.000
 76E  O29   C15  C12   121.27  3.000
 76E  O29   C15  C5    118.92  3.000
 76E  C12   C15  C5    119.79  3.000
 76E  F30   C16  C11   117.87  3.000
 76E  F30   C16  C6    119.32  3.000
 76E  C11   C16  C6    122.81  3.000
 76E  S34   C17  C10   119.16  3.000
 76E  S34   C17  C7    119.38  3.000
 76E  C10   C17  C7    121.45  3.000
 76E  CL35  C18  C11   119.03  3.000
 76E  CL35  C18  C8    119.34  3.000
 76E  C11   C18  C8    121.63  3.000
 76E  O26   C19  N25   125.97  3.000
 76E  O26   C19  C11   120.96  3.000
 76E  N25   C19  C11   113.07  3.000
 76E  H202  C20  H201  106.31  3.000
 76E  H202  C20  N24   109.51  3.000
 76E  H201  C20  N24   105.76  3.000
 76E  H202  C20  C12   110.39  3.000
 76E  H201  C20  C12   110.07  3.000
 76E  N24   C20  C12   114.39  3.000
 76E  H212  C21  H211  106.47  3.000
 76E  H212  C21  N24   106.82  3.000
 76E  H211  C21  N24   109.91  3.000
 76E  H212  C21  C22   109.55  3.000
 76E  H211  C21  C22   108.80  3.000
 76E  N24   C21  C22   114.95  3.000
 76E  H222  C22  H221  107.51  3.000
 76E  H222  C22  O29   110.09  3.000
 76E  H221  C22  O29   106.38  3.000
 76E  H222  C22  C21   111.39  3.000
 76E  H221  C22  C21   107.91  3.000
 76E  O29   C22  C21   113.25  3.000
 76E  F33   C23  F32   107.44  3.000
 76E  F33   C23  F31   106.62  3.000
 76E  F32   C23  F31   107.15  3.000
 76E  F33   C23  C13   111.32  3.000
 76E  F32   C23  C13   112.51  3.000
 76E  F31   C23  C13   111.49  3.000
 76E  S34   N24  C21   120.06  3.000
 76E  S34   N24  C20   119.74  3.000
 76E  C21   N24  C20   116.31  3.000
 76E  C22   O29  C15   116.60  3.000
 76E  O28   S34  O27   120.15  3.000
 76E  O28   S34  N24   107.03  3.000
 76E  O27   S34  N24   106.83  3.000
 76E  O28   S34  C17   106.90  3.000
 76E  O27   S34  C17   107.36  3.000
 76E  N24   S34  C17   108.11  3.000
 76E  H25   N25  C19   115.82  3.000
 76E  H25   N25  C14   114.98  3.000
 76E  C19   N25  C14   129.19  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
 76E  CONST_01  C10   C13  C3   C1      0.00   0.0  0
 76E  CONST_02  C10   C17  C7   C1      0.00   0.0  0
 76E  CONST_03  C11   C16  C6   C2      0.00   0.0  0
 76E  CONST_04  C11   C18  C8   C2      0.00   0.0  0
 76E  CONST_05  C17   C7   C1   C3      0.00   0.0  0
 76E  CONST_06  C17   C10  C13  C3      0.00   0.0  0
 76E  CONST_07  C12   C15  C5   C4      0.00   0.0  0
 76E  CONST_08  C12   C9   C14  C4      0.00   0.0  0
 76E  CONST_09  C9    C14  C4   C5      0.00   0.0  0
 76E  CONST_10  C9    C12  C15  C5      0.00   0.0  0
 76E  CONST_11  C18   C8   C2   C6      0.00   0.0  0
 76E  CONST_12  C18   C11  C16  C6      0.00   0.0  0
 76E  CONST_13  C13   C3   C1   C7      0.00   0.0  0
 76E  CONST_14  C13   C10  C17  C7      0.00   0.0  0
 76E  CONST_15  C16   C6   C2   C8      0.00   0.0  0
 76E  CONST_16  C16   C11  C18  C8      0.00   0.0  0
 76E  CONST_17  C15   C5   C4   C14     0.00   0.0  0
 76E  CONST_18  C15   C12  C9   C14     0.00   0.0  0
 76E  CONST_19  C23   C13  C3   C1    180.00   0.0  0
 76E  CONST_20  S34   C17  C7   C1    180.00   0.0  0
 76E  CONST_21  F30   C16  C6   C2    180.00   0.0  0
 76E  CONST_22  CL35  C18  C8   C2    180.00   0.0  0
 76E  CONST_23  N25   C14  C4   C5    180.00   0.0  0
 76E  CONST_24  C19   C11  C16  C6    180.00   0.0  0
 76E  CONST_25  C19   C11  C18  C8    180.00   0.0  0
 76E  CONST_26  N25   C14  C9   C12   180.00   0.0  0
 76E  CONST_27  S34   C17  C10  C13   180.00   0.0  0
 76E  CONST_28  CL35  C18  C11  C16   180.00   0.0  0
 76E  CONST_29  C23   C13  C10  C17   180.00   0.0  0
 76E  CONST_30  F30   C16  C11  C18   180.00   0.0  0
 76E  CONST_31  H7    C7   C1   C3    180.00   0.0  0
 76E  CONST_32  H10   C10  C13  C3    180.00   0.0  0
 76E  CONST_33  H9    C9   C14  C4    180.00   0.0  0
 76E  CONST_34  H8    C8   C2   C6    180.00   0.0  0
 76E  CONST_35  H3    C3   C1   C7    180.00   0.0  0
 76E  CONST_36  H6    C6   C2   C8    180.00   0.0  0
 76E  CONST_37  H4    C4   C14  C9    180.00   0.0  0
 76E  CONST_38  H5    C5   C15  C12   180.00   0.0  0
 76E  CONST_39  H1    C1   C3   C13   180.00   0.0  0
 76E  CONST_40  H2    C2   C6   C16   180.00   0.0  0
 76E  CONST_41  C14   N25  C19  C11   180.00   0.0  0
 76E  CONST_42  C19   N25  C14  C4      0.00   0.0  0
 76E  CONST_43  C19   N25  C14  C9    180.00   0.0  0
 76E  CONST_44  H25   N25  C14  C4    180.00   0.0  0
 76E  CONST_45  O26   C19  N25  C14     0.00   0.0  0
 76E  Var_01    N24   C20  C12  C9    121.63  30.0  1
 76E  Var_02    C21   N24  C20  C12    75.73  30.0  1
 76E  Var_03    C21   C22  O29  C15   -82.76  30.0  1
 76E  Var_04    C22   C21  N24  C20   -62.06  30.0  1
 76E  Var_05    O29   C22  C21  N24    62.17  30.0  1
 76E  Var_06    N24   S34  C17  C7     88.06  30.0  2
 76E  Var_07    C20   N24  S34  C17    82.99  30.0  1
 76E  Var_08    F31   C23  C13  C3     52.09  30.0  2
 76E  Var_09    N25   C19  C11  C16  -106.08  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
 76E  plan-1  C1    0.020
 76E  plan-1  C3    0.020
 76E  plan-1  C7    0.020
 76E  plan-1  C10   0.020
 76E  plan-1  C13   0.020
 76E  plan-1  C17   0.020
 76E  plan-1  C23   0.020
 76E  plan-1  S34   0.020
 76E  plan-1  H1    0.020
 76E  plan-1  H3    0.020
 76E  plan-1  H7    0.020
 76E  plan-1  H10   0.020
 76E  plan-2  C2    0.020
 76E  plan-2  C6    0.020
 76E  plan-2  C8    0.020
 76E  plan-2  C11   0.020
 76E  plan-2  C16   0.020
 76E  plan-2  C18   0.020
 76E  plan-2  C19   0.020
 76E  plan-2  F30   0.020
 76E  plan-2  CL35  0.020
 76E  plan-2  H6    0.020
 76E  plan-2  H8    0.020
 76E  plan-2  H2    0.020
 76E  plan-3  C4    0.020
 76E  plan-3  C5    0.020
 76E  plan-3  C9    0.020
 76E  plan-3  C12   0.020
 76E  plan-3  C14   0.020
 76E  plan-3  C15   0.020
 76E  plan-3  C20   0.020
 76E  plan-3  O29   0.020
 76E  plan-3  H4    0.020
 76E  plan-3  H5    0.020
 76E  plan-3  H9    0.020
 76E  plan-3  N25   0.020
 76E  plan-4  C11   0.020
 76E  plan-4  C14   0.020
 76E  plan-4  C19   0.020
 76E  plan-4  O26   0.020
 76E  plan-4  N25   0.020
 76E  plan-4  H25   0.020

