# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun Apr 12 22:31:05 2020
#   Inital geometry file: a 106 line input string
#   Ligand name: 10-(3-methyl-3-oxidanyl-but-1-ynyl)-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine-2-carboxamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(C)(O)C#Cc1ccc2OCCn3cc(nc3c2c1)C(N)=O
#
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
 76Z  76Z  10-(3-methyl-3-oxidanyl-but-1-ynyl)-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine-2-carboxamide  ligand  40  23  .  2022-03-10  2022-03-10
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_76Z
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
 76Z  C4   C  CSP   0   0.148  -3.0909   0.0756  -0.0809
 76Z  C14  C  CR6   0  -0.065   0.5526   0.8292  -0.1711
 76Z  C5   C  CR6   0  -0.123  -1.8672   0.7966  -0.2007
 76Z  C6   C  CR16  0  -0.271  -1.8694   2.1775  -0.4181
 76Z  C11  C  CR15  0  -0.041   3.8832  -0.1897   0.6586
 76Z  C7   C  CR16  0  -0.295  -0.6807   2.8765  -0.5198
 76Z  C8   C  CR6   0   0.344   0.5307   2.2098  -0.4053
 76Z  C9   C  CH2   0  -0.139   2.5951   3.1246   0.4157
 76Z  C10  C  CH2   0  -0.373   2.7426   1.9516   1.3705
 76Z  C12  C  CR5   0  -0.002   3.4227  -1.2687  -0.0462
 76Z  C13  C  CR5   0   0.496   1.8259   0.1330  -0.0245
 76Z  N1   N  N     0  -0.441   2.1414  -1.0560  -0.4600
 76Z  N2   N  NH2   0  -0.811   3.4995  -3.4047  -1.0664
 76Z  C3   C  CSP   0   0.096  -4.1197  -0.5412   0.0342
 76Z  O2   O  O     0  -0.429   5.3261  -2.6489   0.0497
 76Z  C16  C  C     0   0.446   4.1843  -2.4983  -0.3420
 76Z  N    N  NR5   0  -0.450   2.8550   0.6981   0.6649
 76Z  O1   O  O2    0  -0.470   1.6834   2.8885  -0.6376
 76Z  C15  C  CR16  0  -0.325  -0.6463   0.1344  -0.0844
 76Z  C1   C  CT    0   0.020  -5.3849  -1.2821   0.1771
 76Z  O    O  OH1   0  -0.616  -5.8549  -1.7008  -1.0872
 76Z  C2   C  CH3   0  -0.630  -5.1456  -2.5539   0.9863
 76Z  C    C  CH3   0  -0.649  -6.4130  -0.3897   0.8776
 76Z  H1   H  HCR6  0   0.239  -2.8079   2.7064  -0.5106
 76Z  H2   H  HCR5  0   0.281   4.8272   0.0024   1.1392
 76Z  H3   H  HCR6  0   0.258  -0.6888   3.9410  -0.7101
 76Z  H4   H  HCH2  0   0.216   2.3043   4.0096   0.9933
 76Z  H5   H  HCH2  0   0.235   3.5475   3.3382  -0.0693
 76Z  H6   H  HCH2  0   0.270   3.6290   2.0959   1.9866
 76Z  H7   H  HCH2  0   0.273   1.8880   1.8926   2.0478
 76Z  H8   H  HNH2  0   0.373   3.9399  -4.2643  -1.3393
 76Z  H9   H  HNH2  0   0.389   2.5678  -3.2053  -1.3852
 76Z  H10  H  HCR6  0   0.247  -0.6228  -0.9341   0.0830
 76Z  H11  H  HOH1  0   0.422  -6.0033  -0.9234  -1.6329
 76Z  H12  H  HCH3  0   0.219  -4.7742  -2.3132   1.9810
 76Z  H13  H  HCH3  0   0.233  -6.0800  -3.1062   1.0921
 76Z  H14  H  HCH3  0   0.242  -4.4176  -3.1972   0.4936
 76Z  H15  H  HCH3  0   0.219  -6.6095   0.5189   0.3053
 76Z  H16  H  HCH3  0   0.236  -7.3527  -0.9303   0.9968
 76Z  H17  H  HCH3  0   0.227  -6.0629  -0.0865   1.8638

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
 76Z  O2   C16  double    1.216  0.020  1.216
 76Z  C16  N2   single    1.347  0.020  1.347
 76Z  C16  C12  single    1.476  0.020  1.476
 76Z  C11  C12  aromatic  1.369  0.020  1.369
 76Z  C11  N    aromatic  1.358  0.020  1.358
 76Z  C12  N1   aromatic  1.363  0.020  1.363
 76Z  N    C10  single    1.443  0.020  1.443
 76Z  N    C13  aromatic  1.362  0.020  1.362
 76Z  C10  C9   single    1.520  0.020  1.520
 76Z  N1   C13  aromatic  1.305  0.020  1.305
 76Z  C13  C14  aromatic  1.459  0.020  1.459
 76Z  C9   O1   single    1.413  0.020  1.413
 76Z  C14  C15  aromatic  1.388  0.020  1.388
 76Z  C14  C8   aromatic  1.401  0.020  1.401
 76Z  O1   C8   single    1.358  0.020  1.358
 76Z  C15  C5   aromatic  1.394  0.020  1.394
 76Z  C8   C7   aromatic  1.387  0.020  1.387
 76Z  C5   C4   single    1.425  0.020  1.425
 76Z  C5   C6   aromatic  1.398  0.020  1.398
 76Z  C7   C6   aromatic  1.383  0.020  1.383
 76Z  C4   C3   triple    1.205  0.020  1.205
 76Z  C    C1   single    1.531  0.020  1.531
 76Z  C3   C1   single    1.473  0.020  1.473
 76Z  C1   C2   single    1.526  0.020  1.526
 76Z  C1   O    single    1.412  0.020  1.412
 76Z  C6   H1   single    0.930  0.020  1.080
 76Z  C11  H2   single    0.930  0.020  1.080
 76Z  C7   H3   single    0.930  0.020  1.080
 76Z  C9   H4   single    0.970  0.020  1.090
 76Z  C9   H5   single    0.970  0.020  1.090
 76Z  C10  H6   single    0.970  0.020  1.090
 76Z  C10  H7   single    0.970  0.020  1.090
 76Z  N2   H8   single    0.860  0.020  1.020
 76Z  N2   H9   single    0.860  0.020  1.020
 76Z  C15  H10  single    0.930  0.020  1.080
 76Z  O    H11  single    0.850  0.020  0.980
 76Z  C2   H12  single    0.970  0.020  1.090
 76Z  C2   H13  single    0.970  0.020  1.090
 76Z  C2   H14  single    0.970  0.020  1.090
 76Z  C    H15  single    0.970  0.020  1.090
 76Z  C    H16  single    0.970  0.020  1.090
 76Z  C    H17  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
 76Z  C3   C4   C5   180.00  3.000
 76Z  C15  C14  C13  120.58  3.000
 76Z  C15  C14  C8   119.36  3.000
 76Z  C13  C14  C8   120.06  3.000
 76Z  C15  C5   C6   118.93  3.000
 76Z  C6   C5   C4   120.75  3.000
 76Z  C15  C5   C4   120.31  3.000
 76Z  H1   C6   C7   119.52  3.000
 76Z  H1   C6   C5   119.86  3.000
 76Z  C7   C6   C5   120.62  3.000
 76Z  H2   C11  N    123.02  3.000
 76Z  H2   C11  C12  131.73  3.000
 76Z  N    C11  C12  105.25  3.000
 76Z  H3   C7   C8   119.61  3.000
 76Z  H3   C7   C6   120.27  3.000
 76Z  C8   C7   C6   120.11  3.000
 76Z  O1   C8   C7   119.14  3.000
 76Z  C7   C8   C14  120.07  3.000
 76Z  O1   C8   C14  120.54  3.000
 76Z  H5   C9   H4   107.94  3.000
 76Z  H5   C9   O1   105.36  3.000
 76Z  H4   C9   O1   110.89  3.000
 76Z  H5   C9   C10  110.25  3.000
 76Z  H4   C9   C10  108.53  3.000
 76Z  O1   C9   C10  113.71  3.000
 76Z  H7   C10  H6   107.05  3.000
 76Z  H7   C10  N    108.50  3.000
 76Z  H6   C10  N    109.17  3.000
 76Z  H7   C10  C9   110.82  3.000
 76Z  H6   C10  C9   109.40  3.000
 76Z  N    C10  C9   111.77  3.000
 76Z  C16  C12  N1   123.64  3.000
 76Z  N1   C12  C11  110.46  3.000
 76Z  C16  C12  C11  125.90  3.000
 76Z  N    C13  N1   111.37  3.000
 76Z  N1   C13  C14  127.77  3.000
 76Z  N    C13  C14  120.84  3.000
 76Z  C13  N1   C12  105.55  3.000
 76Z  H9   N2   H8   119.38  3.000
 76Z  H9   N2   C16  120.56  3.000
 76Z  H8   N2   C16  119.96  3.000
 76Z  C1   C3   C4   180.00  3.000
 76Z  O2   C16  N2   124.54  3.000
 76Z  N2   C16  C12  113.95  3.000
 76Z  O2   C16  C12  121.52  3.000
 76Z  C13  N    C10  123.32  3.000
 76Z  C13  N    C11  107.37  3.000
 76Z  C10  N    C11  128.98  3.000
 76Z  C9   O1   C8   120.25  3.000
 76Z  H10  C15  C5   120.08  3.000
 76Z  H10  C15  C14  119.02  3.000
 76Z  C5   C15  C14  120.89  3.000
 76Z  C    C1   C2   110.39  3.000
 76Z  C2   C1   O    106.24  3.000
 76Z  C    C1   O    111.03  3.000
 76Z  O    C1   C3   110.37  3.000
 76Z  C2   C1   C3   109.62  3.000
 76Z  C    C1   C3   109.15  3.000
 76Z  H11  O    C1   108.65  3.000
 76Z  H14  C2   H13  108.51  3.000
 76Z  H14  C2   H12  108.41  3.000
 76Z  H13  C2   H12  108.39  3.000
 76Z  H14  C2   C1   110.92  3.000
 76Z  H13  C2   C1   109.82  3.000
 76Z  H12  C2   C1   110.71  3.000
 76Z  H17  C    H16  108.41  3.000
 76Z  H17  C    H15  107.50  3.000
 76Z  H16  C    H15  108.35  3.000
 76Z  H17  C    C1   111.13  3.000
 76Z  H16  C    C1   109.86  3.000
 76Z  H15  C    C1   111.47  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
 76Z  CONST_01  C11  N    C13  C14  180.00   0.0  0
 76Z  CONST_02  C12  N1   C13  C14  180.00   0.0  0
 76Z  CONST_03  C6   C5   C15  C14    0.00   0.0  0
 76Z  CONST_04  C6   C7   C8   C14    0.00   0.0  0
 76Z  CONST_05  C13  C14  C15  C5   180.00   0.0  0
 76Z  CONST_06  C8   C14  C15  C5     0.00   0.0  0
 76Z  CONST_07  C8   C7   C6   C5     0.00   0.0  0
 76Z  CONST_08  C13  N1   C12  C11    0.00   0.0  0
 76Z  CONST_09  N1   C13  N    C11    0.00   0.0  0
 76Z  CONST_10  C13  C14  C8   C7   180.00   0.0  0
 76Z  CONST_11  C15  C14  C8   C7     0.00   0.0  0
 76Z  CONST_12  C15  C5   C6   C7     0.00   0.0  0
 76Z  CONST_15  C13  N    C11  C12    0.00   0.0  0
 76Z  CONST_16  N    C13  N1   C12    0.00   0.0  0
 76Z  CONST_17  N    C11  C12  N1     0.00   0.0  0
 76Z  CONST_20  C14  C15  C5   C4   180.00   0.0  0
 76Z  CONST_21  C7   C6   C5   C4   180.00   0.0  0
 76Z  CONST_22  C16  C12  N1   C13  180.00   0.0  0
 76Z  CONST_23  N    C11  C12  C16  180.00   0.0  0
 76Z  CONST_24  H3   C7   C8   C14  180.00   0.0  0
 76Z  CONST_25  H10  C15  C5   C6   180.00   0.0  0
 76Z  CONST_26  H1   C6   C7   C8   180.00   0.0  0
 76Z  CONST_27  H2   C11  N    C10    0.00   0.0  0
 76Z  CONST_28  H8   N2   C16  C12  180.00   0.0  0
 76Z  CONST_29  H9   N2   C16  C12    0.00   0.0  0
 76Z  Var_01    C9   C10  N    C11  118.25  30.0  1
 76Z  Var_02    C10  C9   O1   C8    39.13  30.0  1
 76Z  Var_03    O1   C9   C10  N     44.30  30.0  1
 76Z  Var_04    O2   C16  C12  C11    0.67  30.0  2
 76Z  Var_05    C    C1   C3   C4   -18.70  30.0  3
 76Z  Var_06    H15  C    C1   C3    60.34  30.0  3
 76Z  Var_07    H12  C2   C1   C3    60.47  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
 76Z  plan-1  C12  0.020
 76Z  plan-1  N2   0.020
 76Z  plan-1  O2   0.020
 76Z  plan-1  C16  0.020
 76Z  plan-1  H8   0.020
 76Z  plan-1  H9   0.020
 76Z  plan-2  C14  0.020
 76Z  plan-2  C11  0.020
 76Z  plan-2  C10  0.020
 76Z  plan-2  C12  0.020
 76Z  plan-2  C13  0.020
 76Z  plan-2  N1   0.020
 76Z  plan-2  C16  0.020
 76Z  plan-2  N    0.020
 76Z  plan-2  H2   0.020
 76Z  plan-3  C4   0.020
 76Z  plan-3  C14  0.020
 76Z  plan-3  C5   0.020
 76Z  plan-3  C6   0.020
 76Z  plan-3  C7   0.020
 76Z  plan-3  C8   0.020
 76Z  plan-3  C13  0.020
 76Z  plan-3  C3   0.020
 76Z  plan-3  O1   0.020
 76Z  plan-3  C15  0.020
 76Z  plan-3  H1   0.020
 76Z  plan-3  H3   0.020
 76Z  plan-3  H10  0.020

