# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon Apr 13 01:52:56 2020
#   Inital geometry file: a 81 line input string
#   Ligand name: 5-methyl-7~{H}-benzo[d][2]benzazepine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC1=NCc2ccccc2c3ccccc13
#
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
 9X5  9X5  5-methyl-7~{H}-benzo[d][2]benzazepine  ligand  29  16  .  2021-08-06  2021-08-06  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_9X5
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
 9X5  C3   C  CH2   0  -0.440  -0.7210   1.5591   1.2666
 9X5  C4   C  CR6   0   0.073  -1.5730   0.5407   0.5700
 9X5  C1   C  CH3   0  -0.737   1.8166   2.4485  -1.3135
 9X5  C2   C  C     0   0.167   1.0214   1.6921  -0.2878
 9X5  N1   N  N     0  -0.345   0.0489   2.2855   0.2748
 9X5  C5   C  CR16  0  -0.301  -2.9503   0.6907   0.4656
 9X5  C6   C  CR16  0  -0.253  -3.7170  -0.2438  -0.2151
 9X5  C7   C  CR16  0  -0.253  -3.0999  -1.3377  -0.8070
 9X5  C8   C  CR16  0  -0.312  -1.7260  -1.4936  -0.7091
 9X5  C9   C  CR6   0   0.075  -0.9449  -0.5626  -0.0218
 9X5  C10  C  CR6   0   0.080   0.5115  -0.7611   0.1063
 9X5  C11  C  CR16  0  -0.309   0.9951  -2.0554   0.3244
 9X5  C12  C  CR16  0  -0.243   2.3489  -2.3149   0.4306
 9X5  C13  C  CR16  0  -0.250   3.2618  -1.2753   0.3069
 9X5  C14  C  CR16  0  -0.294   2.8041   0.0087   0.0743
 9X5  C15  C  CR6   0   0.009   1.4383   0.2918  -0.0146
 9X5  H1   H  HCH2  0   0.258  -1.3474   2.2681   1.8080
 9X5  H2   H  HCH2  0   0.245  -0.0735   1.0666   2.0031
 9X5  H3   H  HCH3  0   0.255   1.3299   3.3939  -1.5426
 9X5  H4   H  HCH3  0   0.252   2.8227   2.6685  -0.9525
 9X5  H5   H  HCH3  0   0.252   1.9276   1.8701  -2.2313
 9X5  H6   H  HCR6  0   0.254  -3.4262   1.5471   0.9275
 9X5  H7   H  HCR6  0   0.258  -4.7893  -0.1164  -0.2871
 9X5  H8   H  HCR6  0   0.258  -3.6861  -2.0673  -1.3502
 9X5  H9   H  HCR6  0   0.256  -1.2532  -2.3409  -1.1895
 9X5  H10  H  HCR6  0   0.261   0.2910  -2.8698   0.4363
 9X5  H11  H  HCR6  0   0.263   2.6906  -3.3246   0.6164
 9X5  H12  H  HCR6  0   0.263   4.3237  -1.4636   0.3915
 9X5  H13  H  HCR6  0   0.258   3.5246   0.8100  -0.0234

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
 9X5  C7   C8   aromatic  1.386  0.020  1.386
 9X5  C7   C6   aromatic  1.388  0.020  1.388
 9X5  C8   C9   aromatic  1.396  0.020  1.396
 9X5  C6   C5   aromatic  1.387  0.020  1.387
 9X5  C9   C10  aromatic  1.475  0.020  1.475
 9X5  C9   C4   aromatic  1.401  0.020  1.401
 9X5  C11  C10  aromatic  1.399  0.020  1.399
 9X5  C11  C12  aromatic  1.383  0.020  1.383
 9X5  C5   C4   aromatic  1.389  0.020  1.389
 9X5  C10  C15  aromatic  1.408  0.020  1.408
 9X5  C12  C13  aromatic  1.389  0.020  1.389
 9X5  C4   C3   single    1.499  0.020  1.499
 9X5  C1   C2   single    1.502  0.020  1.502
 9X5  C15  C2   single    1.486  0.020  1.486
 9X5  C15  C14  aromatic  1.398  0.020  1.398
 9X5  C13  C14  aromatic  1.383  0.020  1.383
 9X5  C2   N1   double    1.271  0.020  1.271
 9X5  N1   C3   single    1.451  0.020  1.451
 9X5  C3   H1   single    0.970  0.020  1.090
 9X5  C3   H2   single    0.970  0.020  1.090
 9X5  C1   H3   single    0.970  0.020  1.090
 9X5  C1   H4   single    0.970  0.020  1.090
 9X5  C1   H5   single    0.970  0.020  1.090
 9X5  C5   H6   single    0.930  0.020  1.080
 9X5  C6   H7   single    0.930  0.020  1.080
 9X5  C7   H8   single    0.930  0.020  1.080
 9X5  C8   H9   single    0.930  0.020  1.080
 9X5  C11  H10  single    0.930  0.020  1.080
 9X5  C12  H11  single    0.930  0.020  1.080
 9X5  C13  H12  single    0.930  0.020  1.080
 9X5  C14  H13  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
 9X5  H2   C3   H1   107.32  3.000
 9X5  H2   C3   N1   111.74  3.000
 9X5  H1   C3   N1   108.59  3.000
 9X5  H2   C3   C4   110.01  3.000
 9X5  H1   C3   C4   110.25  3.000
 9X5  N1   C3   C4   108.91  3.000
 9X5  C9   C4   C5   119.86  3.000
 9X5  C5   C4   C3   121.65  3.000
 9X5  C9   C4   C3   118.46  3.000
 9X5  H5   C1   H4   106.94  3.000
 9X5  H5   C1   H3   109.22  3.000
 9X5  H4   C1   H3   107.88  3.000
 9X5  H5   C1   C2   111.19  3.000
 9X5  H4   C1   C2   111.32  3.000
 9X5  H3   C1   C2   110.16  3.000
 9X5  C15  C2   N1   124.98  3.000
 9X5  N1   C2   C1   118.18  3.000
 9X5  C15  C2   C1   116.84  3.000
 9X5  C2   N1   C3   118.37  3.000
 9X5  H6   C5   C6   119.94  3.000
 9X5  H6   C5   C4   119.27  3.000
 9X5  C6   C5   C4   120.80  3.000
 9X5  H7   C6   C7   120.32  3.000
 9X5  H7   C6   C5   120.06  3.000
 9X5  C7   C6   C5   119.62  3.000
 9X5  H8   C7   C8   119.77  3.000
 9X5  H8   C7   C6   120.29  3.000
 9X5  C8   C7   C6   119.94  3.000
 9X5  H9   C8   C9   119.73  3.000
 9X5  H9   C8   C7   119.31  3.000
 9X5  C9   C8   C7   120.95  3.000
 9X5  C10  C9   C8   120.35  3.000
 9X5  C10  C9   C4   120.79  3.000
 9X5  C8   C9   C4   118.84  3.000
 9X5  C15  C10  C11  118.54  3.000
 9X5  C15  C10  C9   122.80  3.000
 9X5  C11  C10  C9   118.64  3.000
 9X5  H10  C11  C12  119.20  3.000
 9X5  H10  C11  C10  119.17  3.000
 9X5  C12  C11  C10  121.61  3.000
 9X5  H11  C12  C13  120.40  3.000
 9X5  H11  C12  C11  119.85  3.000
 9X5  C13  C12  C11  119.75  3.000
 9X5  H12  C13  C14  119.98  3.000
 9X5  H12  C13  C12  120.52  3.000
 9X5  C14  C13  C12  119.50  3.000
 9X5  H13  C14  C15  119.67  3.000
 9X5  H13  C14  C13  118.84  3.000
 9X5  C15  C14  C13  121.48  3.000
 9X5  C14  C15  C10  119.10  3.000
 9X5  C14  C15  C2   118.46  3.000
 9X5  C10  C15  C2   122.39  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
 9X5  CONST_01  C7   C8   C9   C4     0.00   0.0  0
 9X5  CONST_04  C7   C6   C5   C4     0.00   0.0  0
 9X5  CONST_05  C8   C7   C6   C5     0.00   0.0  0
 9X5  CONST_06  C8   C9   C4   C5     0.00   0.0  0
 9X5  CONST_07  C10  C9   C4   C5   180.00   0.0  0
 9X5  CONST_08  C9   C8   C7   C6     0.00   0.0  0
 9X5  CONST_09  C9   C4   C5   C6     0.00   0.0  0
 9X5  CONST_10  C10  C9   C8   C7   180.00   0.0  0
 9X5  CONST_13  C12  C11  C10  C9   180.00   0.0  0
 9X5  CONST_14  C14  C15  C10  C9   180.00   0.0  0
 9X5  CONST_15  C13  C12  C11  C10    0.00   0.0  0
 9X5  CONST_16  C13  C14  C15  C10    0.00   0.0  0
 9X5  CONST_17  C14  C15  C10  C11    0.00   0.0  0
 9X5  CONST_18  C14  C13  C12  C11    0.00   0.0  0
 9X5  CONST_19  C15  C10  C11  C12    0.00   0.0  0
 9X5  CONST_20  C15  C14  C13  C12    0.00   0.0  0
 9X5  CONST_21  H6   C5   C4   C3     0.00   0.0  0
 9X5  CONST_22  H9   C8   C9   C4   180.00   0.0  0
 9X5  CONST_23  H7   C6   C5   C4   180.00   0.0  0
 9X5  CONST_24  H13  C14  C15  C2     0.00   0.0  0
 9X5  CONST_25  H8   C7   C6   C5   180.00   0.0  0
 9X5  CONST_26  H10  C11  C10  C9     0.00   0.0  0
 9X5  CONST_27  H11  C12  C11  C10  180.00   0.0  0
 9X5  CONST_28  H12  C13  C12  C11  180.00   0.0  0
 9X5  Var_01    C15  C2   N1   C3     0.30  30.0  1
 9X5  Var_02    C10  C15  C2   N1    43.76  30.0  1
 9X5  Var_03    C9   C4   C3   N1    69.83  30.0  1
 9X5  Var_04    H1   C3   N1   C2   166.83  30.0  1
 9X5  Var_05    H3   C1   C2   N1    -8.71  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
 9X5  plan-1  C3   0.020
 9X5  plan-1  C4   0.020
 9X5  plan-1  C5   0.020
 9X5  plan-1  C6   0.020
 9X5  plan-1  C7   0.020
 9X5  plan-1  C8   0.020
 9X5  plan-1  C9   0.020
 9X5  plan-1  C10  0.020
 9X5  plan-1  H6   0.020
 9X5  plan-1  H7   0.020
 9X5  plan-1  H8   0.020
 9X5  plan-1  H9   0.020
 9X5  plan-2  C2   0.020
 9X5  plan-2  C9   0.020
 9X5  plan-2  C10  0.020
 9X5  plan-2  C11  0.020
 9X5  plan-2  C12  0.020
 9X5  plan-2  C13  0.020
 9X5  plan-2  C14  0.020
 9X5  plan-2  C15  0.020
 9X5  plan-2  H10  0.020
 9X5  plan-2  H11  0.020
 9X5  plan-2  H12  0.020
 9X5  plan-2  H13  0.020

