# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Apr  1 11:30:14 2020
#   Inital geometry file: a 142 line input string
#   Ligand name: (3S,11S)-11-(3-chloro-4-hydroxy-5-methoxyphenyl)-3-phenyl-2,3,4,5,10,11-hexahydro-1H-dibenzo[b,e][1,4]diazepin-1-one
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COc1cc(cc(Cl)c1O)[C@@H]2Nc3ccccc3NC4=C2C(=O)C[C@H](C4)c5ccccc5
#
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
 3T1  3T1  (3S,11S)-11-(3-chloro-4-hydroxy-5-methoxyphenyl)-3-phenyl-2,3,4,5,10,11-hexahydro-1H-dibenzo[b,e][1,4]diazepin-1-one  ligand  55  32  .  2021-08-04  2021-08-04  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_3T1
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
 3T1  C1    C   C     0   0.370   1.6888  -1.6873   0.6190
 3T1  O1    O   O     0  -0.455   1.2073  -2.7873   0.8690
 3T1  C2    C   CH2   0  -0.538   3.0821  -1.6030   0.0422
 3T1  C3    C   CH1   0  -0.385   3.7610  -0.2808   0.3646
 3T1  C4    C   CH2   0  -0.530   2.8530   0.8482  -0.0970
 3T1  N5    N   NH1   0  -0.772   0.8305   1.9395   0.4619
 3T1  C6    C   CR16  0  -0.344  -0.9898   3.4173  -0.0003
 3T1  C7    C   CR16  0  -0.254  -2.2977   3.8314   0.1815
 3T1  C8    C   CR16  0  -0.275  -3.1417   3.1201   1.0252
 3T1  C9    C   CR16  0  -0.277  -2.6534   2.0081   1.6930
 3T1  N10   N   NH1   0  -0.650  -0.8812   0.4750   2.2848
 3T1  C11   C   CH1   0  -0.198  -0.4185  -0.6570   1.4843
 3T1  C12   C   CR6   0   0.204   5.1391  -0.1737  -0.2372
 3T1  C13   C   CR16  0  -0.336   6.2523  -0.0116   0.5822
 3T1  C14   C   CR16  0  -0.237   7.5290   0.0900   0.0432
 3T1  C15   C   CR16  0  -0.272   7.7106   0.0312  -1.3312
 3T1  C16   C   CR16  0  -0.238   6.6068  -0.1305  -2.1601
 3T1  C17   C   CR16  0  -0.320   5.3342  -0.2326  -1.6170
 3T1  C18   C   CR6   0   0.126  -1.5219  -1.0538   0.5259
 3T1  C19   C   CR16  0  -0.287  -1.3703  -0.9927  -0.8425
 3T1  C20   C   CR6   0  -0.149  -2.4376  -1.3428  -1.6633
 3T1  CL1   CL  CL    0  -0.123  -2.2479  -1.2688  -3.3899
 3T1  C21   C   CR6   0   0.315  -3.6599  -1.7490  -1.1585
 3T1  O21   O   OH1   0  -0.606  -4.7213  -2.0925  -1.9042
 3T1  C22   C   CR6   0   0.342  -3.8054  -1.8084   0.2416
 3T1  O22   O   O2    0  -0.466  -5.0163  -2.2102   0.6679
 3T1  C23   C   CR16  0  -0.401  -2.7460  -1.4650   1.0603
 3T1  C24   C   CH3   0  -0.437  -5.2412  -2.2705   2.0621
 3T1  C25   C   C     0   0.360   1.4531   0.7359   0.4500
 3T1  C26   C   CR6   0   0.378  -0.5051   2.2923   0.6688
 3T1  C27   C   CR6   0   0.200  -1.3355   1.5925   1.5444
 3T1  C28   C   C     0  -0.162   0.9297  -0.4687   0.8333
 3T1  H2    H   HCH2  0   0.269   3.6627  -2.4496   0.4124
 3T1  H2A   H   HCH2  0   0.263   3.0009  -1.7269  -1.0444
 3T1  H3    H   HCH1  0   0.267   3.8624  -0.2061   1.4522
 3T1  H4    H   HCH2  0   0.279   3.2782   1.8104   0.2004
 3T1  H4A   H   HCH2  0   0.280   2.7924   0.8624  -1.1911
 3T1  H61   H   HNH1  0   0.414   1.3894   2.6946   0.0933
 3T1  H6    H   HCR6  0   0.270  -0.3353   3.9635  -0.6695
 3T1  H7    H   HCR6  0   0.259  -2.6580   4.7056  -0.3446
 3T1  H8    H   HCR6  0   0.253  -4.1684   3.4313   1.1643
 3T1  H9    H   HCR6  0   0.249  -3.2892   1.4434   2.3625
 3T1  HN10  H   HNH1  0   0.364  -0.1645   0.7395   2.9507
 3T1  H11   H   HCH1  0   0.260  -0.3039  -1.4867   2.1888
 3T1  H13   H   HCR6  0   0.250   6.1203   0.0356   1.6568
 3T1  H14   H   HCR6  0   0.255   8.3804   0.2161   0.6997
 3T1  H15   H   HCR6  0   0.255   8.7037   0.1113  -1.7544
 3T1  H16   H   HCR6  0   0.255   6.7368  -0.1768  -3.2338
 3T1  H17   H   HCR6  0   0.249   4.4873  -0.3582  -2.2822
 3T1  H19   H   HCR6  0   0.261  -0.4367  -0.6748  -1.2870
 3T1  HO21  H   HOH1  0   0.469  -4.5203  -2.0019  -2.8442
 3T1  H23   H   HCR6  0   0.277  -2.8542  -1.4963   2.1366
 3T1  H24   H   HCH3  0   0.227  -5.1226  -1.2922   2.5355
 3T1  H24A  H   HCH3  0   0.262  -6.2674  -2.6032   2.1957
 3T1  H24B  H   HCH3  0   0.230  -4.5719  -2.9818   2.5529

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
 3T1  C1   O1    double    1.227  0.020  1.227
 3T1  C1   C2    single    1.510  0.020  1.510
 3T1  C3   C2    single    1.521  0.020  1.521
 3T1  C3   C12   single    1.508  0.020  1.508
 3T1  C4   C3    single    1.521  0.020  1.521
 3T1  N5   C25   single    1.355  0.020  1.355
 3T1  C6   C26   aromatic  1.396  0.020  1.396
 3T1  C7   C6    aromatic  1.384  0.020  1.384
 3T1  C8   C7    aromatic  1.389  0.020  1.389
 3T1  C8   C9    aromatic  1.386  0.020  1.386
 3T1  C9   C27   aromatic  1.390  0.020  1.390
 3T1  N10  C11   single    1.462  0.020  1.462
 3T1  C11  C28   single    1.509  0.020  1.509
 3T1  C12  C13   aromatic  1.392  0.020  1.392
 3T1  C12  C17   aromatic  1.395  0.020  1.395
 3T1  C13  C14   aromatic  1.390  0.020  1.390
 3T1  C14  C15   aromatic  1.388  0.020  1.388
 3T1  C16  C15   aromatic  1.390  0.020  1.390
 3T1  C17  C16   aromatic  1.388  0.020  1.388
 3T1  C18  C11   single    1.514  0.020  1.514
 3T1  C18  C19   aromatic  1.378  0.020  1.378
 3T1  C20  C19   aromatic  1.391  0.020  1.391
 3T1  C20  CL1   single    1.738  0.020  1.738
 3T1  C21  C20   aromatic  1.383  0.020  1.383
 3T1  O21  C21   single    1.342  0.020  1.342
 3T1  C22  C21   aromatic  1.409  0.020  1.409
 3T1  C22  C23   aromatic  1.382  0.020  1.382
 3T1  O22  C22   single    1.345  0.020  1.345
 3T1  O22  C24   single    1.413  0.020  1.413
 3T1  C23  C18   aromatic  1.398  0.020  1.398
 3T1  C25  C4    single    1.507  0.020  1.507
 3T1  C25  C28   double    1.368  0.020  1.368
 3T1  C26  N5    single    1.397  0.020  1.397
 3T1  C27  N10   single    1.415  0.020  1.415
 3T1  C27  C26   aromatic  1.395  0.020  1.395
 3T1  C28  C1    single    1.452  0.020  1.452
 3T1  C2   H2    single    0.970  0.020  1.090
 3T1  C2   H2A   single    0.970  0.020  1.090
 3T1  C3   H3    single    0.970  0.020  1.090
 3T1  C4   H4    single    0.970  0.020  1.090
 3T1  C4   H4A   single    0.970  0.020  1.090
 3T1  N5   H61   single    0.860  0.020  1.020
 3T1  C6   H6    single    0.930  0.020  1.080
 3T1  C7   H7    single    0.930  0.020  1.080
 3T1  C8   H8    single    0.930  0.020  1.080
 3T1  C9   H9    single    0.930  0.020  1.080
 3T1  N10  HN10  single    0.890  0.020  1.040
 3T1  C11  H11   single    0.970  0.020  1.090
 3T1  C13  H13   single    0.930  0.020  1.080
 3T1  C14  H14   single    0.930  0.020  1.080
 3T1  C15  H15   single    0.930  0.020  1.080
 3T1  C16  H16   single    0.930  0.020  1.080
 3T1  C17  H17   single    0.930  0.020  1.080
 3T1  C19  H19   single    0.930  0.020  1.080
 3T1  O21  HO21  single    0.850  0.020  0.980
 3T1  C23  H23   single    0.930  0.020  1.080
 3T1  C24  H24   single    0.970  0.020  1.090
 3T1  C24  H24A  single    0.970  0.020  1.090
 3T1  C24  H24B  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
 3T1  C28   C1   C2    119.47  3.000
 3T1  C28   C1   O1    121.16  3.000
 3T1  C2    C1   O1    119.34  3.000
 3T1  H2A   C2   H2    106.73  3.000
 3T1  H2A   C2   C3    109.96  3.000
 3T1  H2    C2   C3    111.41  3.000
 3T1  H2A   C2   C1    107.69  3.000
 3T1  H2    C2   C1    108.54  3.000
 3T1  C3    C2   C1    112.29  3.000
 3T1  H3    C3   C12   107.88  3.000
 3T1  H3    C3   C4    107.83  3.000
 3T1  C12   C3   C4    111.83  3.000
 3T1  H3    C3   C2    108.14  3.000
 3T1  C4    C3   C2    108.34  3.000
 3T1  C12   C3   C2    112.65  3.000
 3T1  H4A   C4   H4    106.37  3.000
 3T1  H4A   C4   C25   108.17  3.000
 3T1  H4    C4   C25   109.15  3.000
 3T1  H4A   C4   C3    110.23  3.000
 3T1  H4    C4   C3    109.80  3.000
 3T1  C25   C4   C3    112.90  3.000
 3T1  H61   N5   C26   113.25  3.000
 3T1  H61   N5   C25   114.01  3.000
 3T1  C26   N5   C25   131.67  3.000
 3T1  H6    C6   C26   119.50  3.000
 3T1  H6    C6   C7    120.07  3.000
 3T1  C26   C6   C7    120.42  3.000
 3T1  H7    C7   C8    120.44  3.000
 3T1  H7    C7   C6    119.51  3.000
 3T1  C8    C7   C6    120.05  3.000
 3T1  H8    C8   C9    120.21  3.000
 3T1  H8    C8   C7    120.49  3.000
 3T1  C9    C8   C7    119.30  3.000
 3T1  H9    C9   C27   117.85  3.000
 3T1  H9    C9   C8    120.65  3.000
 3T1  C27   C9   C8    121.50  3.000
 3T1  HN10  N10  C27   111.39  3.000
 3T1  HN10  N10  C11   109.76  3.000
 3T1  C27   N10  C11   115.25  3.000
 3T1  H11   C11  C28   106.19  3.000
 3T1  H11   C11  C18   106.55  3.000
 3T1  C28   C11  C18   114.25  3.000
 3T1  H11   C11  N10   105.53  3.000
 3T1  C18   C11  N10   108.60  3.000
 3T1  C28   C11  N10   114.99  3.000
 3T1  C17   C12  C13   118.39  3.000
 3T1  C17   C12  C3    121.31  3.000
 3T1  C13   C12  C3    120.29  3.000
 3T1  H13   C13  C14   119.56  3.000
 3T1  H13   C13  C12   119.43  3.000
 3T1  C14   C13  C12   121.00  3.000
 3T1  H14   C14  C15   120.18  3.000
 3T1  H14   C14  C13   119.73  3.000
 3T1  C15   C14  C13   120.09  3.000
 3T1  H15   C15  C16   120.27  3.000
 3T1  H15   C15  C14   120.28  3.000
 3T1  C16   C15  C14   119.45  3.000
 3T1  H16   C16  C17   119.69  3.000
 3T1  H16   C16  C15   120.08  3.000
 3T1  C17   C16  C15   120.23  3.000
 3T1  H17   C17  C16   119.00  3.000
 3T1  H17   C17  C12   120.18  3.000
 3T1  C16   C17  C12   120.83  3.000
 3T1  C23   C18  C19   119.28  3.000
 3T1  C23   C18  C11   118.25  3.000
 3T1  C19   C18  C11   122.45  3.000
 3T1  H19   C19  C20   119.58  3.000
 3T1  H19   C19  C18   121.06  3.000
 3T1  C20   C19  C18   119.36  3.000
 3T1  C21   C20  CL1   118.12  3.000
 3T1  C21   C20  C19   122.44  3.000
 3T1  CL1   C20  C19   119.44  3.000
 3T1  C22   C21  O21   117.37  3.000
 3T1  C22   C21  C20   117.79  3.000
 3T1  O21   C21  C20   124.84  3.000
 3T1  HO21  O21  C21   110.63  3.000
 3T1  C23   C22  O22   125.20  3.000
 3T1  O22   C22  C21   114.87  3.000
 3T1  C23   C22  C21   119.93  3.000
 3T1  C24   O22  C22   117.94  3.000
 3T1  H23   C23  C22   120.35  3.000
 3T1  H23   C23  C18   118.45  3.000
 3T1  C22   C23  C18   121.20  3.000
 3T1  H24B  C24  H24A  108.89  3.000
 3T1  H24B  C24  H24   108.75  3.000
 3T1  H24A  C24  H24   108.85  3.000
 3T1  H24B  C24  O22   111.92  3.000
 3T1  H24A  C24  O22   106.52  3.000
 3T1  H24   C24  O22   111.82  3.000
 3T1  C28   C25  N5    127.14  3.000
 3T1  C28   C25  C4    121.51  3.000
 3T1  N5    C25  C4    111.33  3.000
 3T1  C27   C26  C6    119.90  3.000
 3T1  C27   C26  N5    122.38  3.000
 3T1  C6    C26  N5    117.68  3.000
 3T1  C26   C27  N10   122.23  3.000
 3T1  C26   C27  C9    118.79  3.000
 3T1  N10   C27  C9    118.98  3.000
 3T1  C25   C28  C11   124.93  3.000
 3T1  C25   C28  C1    119.84  3.000
 3T1  C11   C28  C1    115.23  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
 3T1  CONST_01  C9   C8   C7   C6     0.00   0.0  0
 3T1  CONST_02  C27  C9   C8   C7     0.00   0.0  0
 3T1  CONST_03  C26  C6   C7   C8     0.00   0.0  0
 3T1  CONST_04  C15  C14  C13  C12    0.00   0.0  0
 3T1  CONST_05  C15  C16  C17  C12    0.00   0.0  0
 3T1  CONST_06  C16  C17  C12  C13    0.00   0.0  0
 3T1  CONST_07  C16  C15  C14  C13    0.00   0.0  0
 3T1  CONST_08  C17  C12  C13  C14    0.00   0.0  0
 3T1  CONST_09  C17  C16  C15  C14    0.00   0.0  0
 3T1  CONST_10  C21  C20  C19  C18    0.00   0.0  0
 3T1  CONST_11  C21  C22  C23  C18    0.00   0.0  0
 3T1  CONST_12  C22  C23  C18  C19    0.00   0.0  0
 3T1  CONST_13  C22  C21  C20  C19    0.00   0.0  0
 3T1  CONST_14  C23  C18  C19  C20    0.00   0.0  0
 3T1  CONST_15  C23  C22  C21  C20    0.00   0.0  0
 3T1  CONST_16  C14  C13  C12  C3   180.00   0.0  0
 3T1  CONST_17  C16  C17  C12  C3   180.00   0.0  0
 3T1  CONST_18  C20  C19  C18  C11  180.00   0.0  0
 3T1  CONST_19  C22  C23  C18  C11  180.00   0.0  0
 3T1  CONST_20  CL1  C20  C19  C18  180.00   0.0  0
 3T1  CONST_21  O22  C22  C23  C18  180.00   0.0  0
 3T1  CONST_22  O21  C21  C20  C19  180.00   0.0  0
 3T1  CONST_23  O22  C22  C21  C20  180.00   0.0  0
 3T1  CONST_24  C22  C21  C20  CL1  180.00   0.0  0
 3T1  CONST_25  C23  C22  C21  O21  180.00   0.0  0
 3T1  CONST_26  H13  C13  C12  C3     0.00   0.0  0
 3T1  CONST_27  H17  C17  C12  C3     0.00   0.0  0
 3T1  CONST_28  H8   C8   C7   C6   180.00   0.0  0
 3T1  CONST_29  H9   C9   C8   C7   180.00   0.0  0
 3T1  CONST_30  H6   C6   C7   C8   180.00   0.0  0
 3T1  CONST_31  H7   C7   C8   C9   180.00   0.0  0
 3T1  CONST_32  H19  C19  C18  C11    0.00   0.0  0
 3T1  CONST_33  H23  C23  C18  C11    0.00   0.0  0
 3T1  CONST_34  H14  C14  C13  C12  180.00   0.0  0
 3T1  CONST_35  H16  C16  C17  C12  180.00   0.0  0
 3T1  CONST_36  H15  C15  C14  C13  180.00   0.0  0
 3T1  Var_01    C28  C1   C2   C3    27.54  30.0  1
 3T1  Var_02    H24  C24  O22  C22   60.66  30.0  3

loop_
_chem_comp_chir.comp_id
_chem_comp_chir.id
_chem_comp_chir.atom_id_centre
_chem_comp_chir.atom_id_1
_chem_comp_chir.atom_id_2
_chem_comp_chir.atom_id_3
_chem_comp_chir.volume_sign
 3T1  chir_01  C3   C2   C12  C4   negativ
 3T1  chir_02  C11  N10  C28  C18  positiv

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
 3T1  plan-1  C3   0.020
 3T1  plan-1  C12  0.020
 3T1  plan-1  C13  0.020
 3T1  plan-1  C14  0.020
 3T1  plan-1  C15  0.020
 3T1  plan-1  C16  0.020
 3T1  plan-1  C17  0.020
 3T1  plan-1  H13  0.020
 3T1  plan-1  H14  0.020
 3T1  plan-1  H15  0.020
 3T1  plan-1  H16  0.020
 3T1  plan-1  H17  0.020
 3T1  plan-2  C11  0.020
 3T1  plan-2  C18  0.020
 3T1  plan-2  C19  0.020
 3T1  plan-2  C20  0.020
 3T1  plan-2  CL1  0.020
 3T1  plan-2  C21  0.020
 3T1  plan-2  O21  0.020
 3T1  plan-2  C22  0.020
 3T1  plan-2  O22  0.020
 3T1  plan-2  C23  0.020
 3T1  plan-2  H19  0.020
 3T1  plan-2  H23  0.020
 3T1  plan-3  N5   0.020
 3T1  plan-3  C6   0.020
 3T1  plan-3  C7   0.020
 3T1  plan-3  C8   0.020
 3T1  plan-3  C9   0.020
 3T1  plan-3  N10  0.020
 3T1  plan-3  C26  0.020
 3T1  plan-3  C27  0.020
 3T1  plan-3  H6   0.020
 3T1  plan-3  H7   0.020
 3T1  plan-3  H8   0.020
 3T1  plan-3  H9   0.020
 3T1  plan-4  C1   0.020
 3T1  plan-4  O1   0.020
 3T1  plan-4  C2   0.020
 3T1  plan-4  C28  0.020
 3T1  plan-5  N5   0.020
 3T1  plan-5  C25  0.020
 3T1  plan-5  C26  0.020
 3T1  plan-5  H61  0.020

