# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Apr 14 14:30:04 2020
#   Inital geometry file: a 122 line input string
#   Ligand name: 3-benzyl-N-[(3S)-5-methyl-4-oxo-2,3,4,5-tetrahydro-1,5-benzoxazepin-3-yl]-1H-1,2,4-triazole-5-carboxamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CN1C(=O)[C@H](COc2ccccc12)NC(=O)c3[nH]nc(Cc4ccccc4)n3
#
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
 7MJ  7MJ  3-benzyl-N-[(3S)-5-methyl-4-oxo-2,3,4,5-tetrahydro-1,5-benzoxazepin-3-yl]-1H-1,2,4-triazole-5-carboxamide  ligand  47  28  .  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_7MJ
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
 7MJ  C23  C  CR16  0  -0.269  -6.0878  -2.7261   0.0127
 7MJ  C22  C  CR16  0  -0.242  -5.4140  -2.4074  -1.1587
 7MJ  C24  C  CR16  0  -0.241  -6.3771  -1.7258   0.9328
 7MJ  C5   C  CR16  0  -0.259   6.1139  -0.8626   1.6052
 7MJ  C6   C  CR16  0  -0.256   5.6970  -2.1831   1.5079
 7MJ  C21  C  CR16  0  -0.308  -5.0323  -1.0951  -1.4082
 7MJ  C25  C  CR16  0  -0.292  -5.9941  -0.4161   0.6801
 7MJ  C4   C  CR16  0  -0.298   5.4845   0.1240   0.8611
 7MJ  C7   C  CR16  0  -0.334   4.6519  -2.5190   0.6590
 7MJ  C20  C  CR6   0   0.131  -5.3199  -0.0876  -0.4935
 7MJ  C3   C  CR6   0   0.262   4.4388  -0.2030   0.0047
 7MJ  C8   C  CR6   0   0.319   4.0378  -1.5370  -0.1020
 7MJ  C15  C  CR5   0   0.365  -1.6119   1.5784   0.5666
 7MJ  C18  C  CR5   0   0.335  -3.6134   1.6481  -0.0300
 7MJ  C27  C  C     0   0.556   2.4692   0.8814  -0.8986
 7MJ  C10  C  CH2   0  -0.154   1.7462  -1.5364  -0.5937
 7MJ  C11  C  CH1   0  -0.283   1.6507  -0.1043  -0.0548
 7MJ  C19  C  CH2   0  -0.624  -4.8820   1.3332  -0.7469
 7MJ  N16  N  NR15  0  -0.451  -2.2497   2.5074   1.2770
 7MJ  N17  N  N     0  -0.244  -3.5251   2.5651   0.9127
 7MJ  N26  N  N     0  -0.458  -2.4479   1.0127  -0.2740
 7MJ  N2   N  NT    0  -0.538   3.8176   0.7805  -0.7911
 7MJ  N12  N  NH1   0  -0.644   0.2684   0.2714  -0.0226
 7MJ  O9   O  O2    0  -0.488   3.0609  -1.8656  -0.9926
 7MJ  H1   H  HCR6  0   0.255  -6.3873  -3.7477   0.2078
 7MJ  H2   H  HCR6  0   0.255  -5.1851  -3.1812  -1.8803
 7MJ  H3   H  HCR6  0   0.255  -6.9049  -1.9662   1.8469
 7MJ  H4   H  HCR6  0   0.265   6.9282  -0.5961   2.2650
 7MJ  H5   H  HCR6  0   0.265   6.1818  -2.9521   2.0941
 7MJ  H6   H  HCR6  0   0.250  -4.5073  -0.8509  -2.3241
 7MJ  H7   H  HCR6  0   0.250  -6.2223   0.3605   1.4012
 7MJ  H8   H  HCR6  0   0.279   5.8047   1.1542   0.9488
 7MJ  H9   H  HCR6  0   0.274   4.3228  -3.5462   0.5648
 7MJ  H10  H  HCH2  0   0.258   1.3775  -2.2289   0.1700
 7MJ  H11  H  HCH2  0   0.257   1.1249  -1.6439  -1.4841
 7MJ  H12  H  HCH1  0   0.311   2.0328  -0.0820   0.9699
 7MJ  H13  H  HCH3  0   0.267   4.2216   2.0014  -2.4445
 7MJ  H14  H  HCH3  0   0.252   4.7594   2.6756  -0.9013
 7MJ  H15  H  HCH3  0   0.258   5.6384   1.3279  -1.6424
 7MJ  H16  H  HCH2  0   0.281  -4.7338   1.4909  -1.8174
 7MJ  H17  H  HCH2  0   0.280  -5.6509   2.0348  -0.4209
 7MJ  H18  H  HNR5  0   0.437  -1.8830   3.1130   1.9977
 7MJ  H19  H  HNH1  0   0.418  -0.3602  -0.1057  -0.7181
 7MJ  C13  C  C     0   0.516  -0.1717   1.2792   0.7419
 7MJ  O28  O  O     0  -0.460   1.9278   1.7215  -1.5901
 7MJ  C1   C  CH3   0  -0.547   4.6535   1.7562  -1.4781
 7MJ  O14  O  O     0  -0.461   0.5066   1.9080   1.5354

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
 7MJ  C19  C18  single    1.491  0.020  1.491
 7MJ  C19  C20  single    1.508  0.020  1.508
 7MJ  N17  C18  aromatic  1.318  0.020  1.318
 7MJ  N17  N16  aromatic  1.328  0.020  1.328
 7MJ  C18  N26  aromatic  1.350  0.020  1.350
 7MJ  C20  C25  aromatic  1.393  0.020  1.393
 7MJ  C20  C21  aromatic  1.391  0.020  1.391
 7MJ  C25  C24  aromatic  1.388  0.020  1.388
 7MJ  N16  C15  aromatic  1.332  0.020  1.332
 7MJ  N26  C15  aromatic  1.313  0.020  1.313
 7MJ  C15  C13  single    1.481  0.020  1.481
 7MJ  C21  C22  aromatic  1.389  0.020  1.389
 7MJ  C24  C23  aromatic  1.390  0.020  1.390
 7MJ  C13  N12  single    1.339  0.020  1.339
 7MJ  C13  O14  double    1.219  0.020  1.219
 7MJ  O28  C27  double    1.215  0.020  1.215
 7MJ  N12  C11  single    1.433  0.020  1.433
 7MJ  C22  C23  aromatic  1.388  0.020  1.388
 7MJ  C1   N2   single    1.457  0.020  1.457
 7MJ  C27  N2   single    1.356  0.020  1.356
 7MJ  C27  C11  single    1.534  0.020  1.534
 7MJ  N2   C3   single    1.410  0.020  1.410
 7MJ  C11  C10  single    1.533  0.020  1.533
 7MJ  C4   C3   aromatic  1.391  0.020  1.391
 7MJ  C4   C5   aromatic  1.387  0.020  1.387
 7MJ  C3   C8   aromatic  1.397  0.020  1.397
 7MJ  C10  O9   single    1.413  0.020  1.413
 7MJ  C5   C6   aromatic  1.388  0.020  1.388
 7MJ  C8   O9   single    1.362  0.020  1.362
 7MJ  C8   C7   aromatic  1.386  0.020  1.386
 7MJ  C6   C7   aromatic  1.388  0.020  1.388
 7MJ  C23  H1   single    0.930  0.020  1.080
 7MJ  C22  H2   single    0.930  0.020  1.080
 7MJ  C24  H3   single    0.930  0.020  1.080
 7MJ  C5   H4   single    0.930  0.020  1.080
 7MJ  C6   H5   single    0.930  0.020  1.080
 7MJ  C21  H6   single    0.930  0.020  1.080
 7MJ  C25  H7   single    0.930  0.020  1.080
 7MJ  C4   H8   single    0.930  0.020  1.080
 7MJ  C7   H9   single    0.930  0.020  1.080
 7MJ  C10  H10  single    0.970  0.020  1.090
 7MJ  C10  H11  single    0.970  0.020  1.090
 7MJ  C11  H12  single    0.970  0.020  1.090
 7MJ  C1   H13  single    0.970  0.020  1.090
 7MJ  C1   H14  single    0.970  0.020  1.090
 7MJ  C1   H15  single    0.970  0.020  1.090
 7MJ  C19  H16  single    0.970  0.020  1.090
 7MJ  C19  H17  single    0.970  0.020  1.090
 7MJ  N16  H18  single    0.860  0.020  1.020
 7MJ  N12  H19  single    0.860  0.020  1.020

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
 7MJ  H1   C23  C24  120.16  3.000
 7MJ  H1   C23  C22  120.20  3.000
 7MJ  C24  C23  C22  119.63  3.000
 7MJ  H2   C22  C21  119.83  3.000
 7MJ  H2   C22  C23  120.06  3.000
 7MJ  C21  C22  C23  120.11  3.000
 7MJ  H3   C24  C25  119.86  3.000
 7MJ  H3   C24  C23  120.05  3.000
 7MJ  C25  C24  C23  120.09  3.000
 7MJ  H4   C5   C4   119.59  3.000
 7MJ  H4   C5   C6   120.22  3.000
 7MJ  C4   C5   C6   120.19  3.000
 7MJ  H5   C6   C7   119.80  3.000
 7MJ  H5   C6   C5   120.24  3.000
 7MJ  C7   C6   C5   119.96  3.000
 7MJ  H6   C21  C20  119.53  3.000
 7MJ  H6   C21  C22  119.86  3.000
 7MJ  C20  C21  C22  120.62  3.000
 7MJ  H7   C25  C20  119.57  3.000
 7MJ  H7   C25  C24  119.79  3.000
 7MJ  C20  C25  C24  120.64  3.000
 7MJ  H8   C4   C3   119.75  3.000
 7MJ  H8   C4   C5   119.96  3.000
 7MJ  C3   C4   C5   120.29  3.000
 7MJ  H9   C7   C8   119.33  3.000
 7MJ  H9   C7   C6   120.78  3.000
 7MJ  C8   C7   C6   119.88  3.000
 7MJ  C19  C20  C25  120.29  3.000
 7MJ  C25  C20  C21  118.91  3.000
 7MJ  C19  C20  C21  120.79  3.000
 7MJ  N2   C3   C8   119.78  3.000
 7MJ  C8   C3   C4   119.18  3.000
 7MJ  N2   C3   C4   121.00  3.000
 7MJ  O9   C8   C3   119.09  3.000
 7MJ  O9   C8   C7   120.39  3.000
 7MJ  C3   C8   C7   120.49  3.000
 7MJ  N26  C15  N16  109.68  3.000
 7MJ  N26  C15  C13  127.41  3.000
 7MJ  N16  C15  C13  122.90  3.000
 7MJ  N26  C18  N17  113.51  3.000
 7MJ  N26  C18  C19  123.27  3.000
 7MJ  N17  C18  C19  123.22  3.000
 7MJ  O28  C27  N2   122.63  3.000
 7MJ  N2   C27  C11  116.04  3.000
 7MJ  O28  C27  C11  121.30  3.000
 7MJ  H11  C10  H10  108.37  3.000
 7MJ  H11  C10  O9   106.05  3.000
 7MJ  H10  C10  O9   111.28  3.000
 7MJ  H11  C10  C11  110.09  3.000
 7MJ  H10  C10  C11  108.95  3.000
 7MJ  O9   C10  C11  112.02  3.000
 7MJ  H12  C11  N12  108.10  3.000
 7MJ  H12  C11  C10  109.06  3.000
 7MJ  N12  C11  C10  108.24  3.000
 7MJ  H12  C11  C27  108.40  3.000
 7MJ  C10  C11  C27  111.94  3.000
 7MJ  N12  C11  C27  111.01  3.000
 7MJ  H17  C19  H16  107.20  3.000
 7MJ  H17  C19  C18  108.68  3.000
 7MJ  H16  C19  C18  108.99  3.000
 7MJ  H17  C19  C20  110.56  3.000
 7MJ  H16  C19  C20  109.88  3.000
 7MJ  C18  C19  C20  111.42  3.000
 7MJ  H18  N16  N17  121.23  3.000
 7MJ  H18  N16  C15  128.66  3.000
 7MJ  N17  N16  C15  110.12  3.000
 7MJ  N16  N17  C18  103.32  3.000
 7MJ  C18  N26  C15  103.37  3.000
 7MJ  C1   N2   C27  118.90  3.000
 7MJ  C27  N2   C3   122.33  3.000
 7MJ  C1   N2   C3   118.73  3.000
 7MJ  H19  N12  C11  119.14  3.000
 7MJ  H19  N12  C13  117.98  3.000
 7MJ  C11  N12  C13  121.81  3.000
 7MJ  C10  O9   C8   115.25  3.000
 7MJ  O14  C13  N12  125.24  3.000
 7MJ  O14  C13  C15  120.93  3.000
 7MJ  N12  C13  C15  113.82  3.000
 7MJ  H15  C1   H14  108.92  3.000
 7MJ  H15  C1   H13  108.35  3.000
 7MJ  H14  C1   H13  108.59  3.000
 7MJ  H15  C1   N2   109.12  3.000
 7MJ  H14  C1   N2   111.77  3.000
 7MJ  H13  C1   N2   110.03  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
 7MJ  CONST_01  C20  C25  C24  C23     0.00   0.0  0
 7MJ  CONST_02  C20  C21  C22  C23     0.00   0.0  0
 7MJ  CONST_03  C25  C20  C21  C22     0.00   0.0  0
 7MJ  CONST_04  C25  C24  C23  C22     0.00   0.0  0
 7MJ  CONST_05  C21  C20  C25  C24     0.00   0.0  0
 7MJ  CONST_06  C21  C22  C23  C24     0.00   0.0  0
 7MJ  CONST_07  C8   C7   C6   C5      0.00   0.0  0
 7MJ  CONST_08  C3   C4   C5   C6      0.00   0.0  0
 7MJ  CONST_09  C7   C6   C5   C4      0.00   0.0  0
 7MJ  CONST_10  C18  N17  N16  C15     0.00   0.0  0
 7MJ  CONST_11  N17  C18  N26  C15     0.00   0.0  0
 7MJ  CONST_12  N16  C15  N26  C18     0.00   0.0  0
 7MJ  CONST_13  N26  C18  N17  N16     0.00   0.0  0
 7MJ  CONST_14  N26  C15  N16  N17     0.00   0.0  0
 7MJ  CONST_15  C19  C20  C21  C22   180.00   0.0  0
 7MJ  CONST_16  C19  C20  C25  C24   180.00   0.0  0
 7MJ  CONST_17  C19  C18  N26  C15   180.00   0.0  0
 7MJ  CONST_18  C13  C15  N26  C18   180.00   0.0  0
 7MJ  CONST_19  N17  N16  C15  C13   180.00   0.0  0
 7MJ  CONST_20  N16  N17  C18  C19   180.00   0.0  0
 7MJ  CONST_21  H7   C25  C24  C23   180.00   0.0  0
 7MJ  CONST_22  H6   C21  C22  C23   180.00   0.0  0
 7MJ  CONST_23  H3   C24  C23  C22   180.00   0.0  0
 7MJ  CONST_24  H2   C22  C23  C24   180.00   0.0  0
 7MJ  CONST_25  H9   C7   C6   C5    180.00   0.0  0
 7MJ  CONST_26  H8   C4   C5   C6    180.00   0.0  0
 7MJ  CONST_27  H1   C23  C22  C21   180.00   0.0  0
 7MJ  CONST_28  H5   C6   C5   C4    180.00   0.0  0
 7MJ  CONST_29  H4   C5   C6   C7    180.00   0.0  0
 7MJ  CONST_30  H18  N16  N17  C18   180.00   0.0  0
 7MJ  CONST_31  C11  N12  C13  C15   180.00   0.0  0
 7MJ  CONST_32  O14  C13  N12  C11     0.00   0.0  0
 7MJ  CONST_33  H19  N12  C13  C15     0.00   0.0  0
 7MJ  Var_01    C18  C19  C20  C21   -97.64  30.0  2
 7MJ  Var_02    N17  C18  C19  C20  -117.09  30.0  2
 7MJ  Var_03    N12  C13  C15  N16   177.13  30.0  2

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
 7MJ  chir_01  C11  N12  C27  C10  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
 7MJ  plan-1  C15  0.020
 7MJ  plan-1  C18  0.020
 7MJ  plan-1  C19  0.020
 7MJ  plan-1  N16  0.020
 7MJ  plan-1  N17  0.020
 7MJ  plan-1  N26  0.020
 7MJ  plan-1  H18  0.020
 7MJ  plan-1  C13  0.020
 7MJ  plan-2  C23  0.020
 7MJ  plan-2  C22  0.020
 7MJ  plan-2  C24  0.020
 7MJ  plan-2  C21  0.020
 7MJ  plan-2  C25  0.020
 7MJ  plan-2  C20  0.020
 7MJ  plan-2  C19  0.020
 7MJ  plan-2  H1   0.020
 7MJ  plan-2  H2   0.020
 7MJ  plan-2  H3   0.020
 7MJ  plan-2  H6   0.020
 7MJ  plan-2  H7   0.020
 7MJ  plan-3  C5   0.020
 7MJ  plan-3  C6   0.020
 7MJ  plan-3  C4   0.020
 7MJ  plan-3  C7   0.020
 7MJ  plan-3  C3   0.020
 7MJ  plan-3  C8   0.020
 7MJ  plan-3  N2   0.020
 7MJ  plan-3  O9   0.020
 7MJ  plan-3  H4   0.020
 7MJ  plan-3  H5   0.020
 7MJ  plan-3  H8   0.020
 7MJ  plan-3  H9   0.020
 7MJ  plan-4  C3   0.020
 7MJ  plan-4  C27  0.020
 7MJ  plan-4  C11  0.020
 7MJ  plan-4  N2   0.020
 7MJ  plan-4  O28  0.020
 7MJ  plan-4  C1   0.020
 7MJ  plan-5  C15  0.020
 7MJ  plan-5  C11  0.020
 7MJ  plan-5  N12  0.020
 7MJ  plan-5  H19  0.020
 7MJ  plan-5  C13  0.020
 7MJ  plan-5  O14  0.020

