# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Jul 29 21:57:30 2022
#   Inital geometry file: a 66 line input string
#   Ligand name: (4R)-4-methyl-1,3,4,5-tetrahydro-2H-1,5-benzodiazepin-2-one
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: C[C@@H]1CC(=O)Nc2ccccc2N1
#
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
 986  986  "(4R)-4-methyl-1,3,4,5-tetrahydro-2H-1,5-benzodiazepin-2-one"
  ligand  25  13  .  2022-09-16  2022-09-16
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_986
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
 986  C1   C  CH3   0  -0.676  -31.5340   3.9266  -37.9034
 986  C2   C  CH1   0  -0.099  -31.9519   2.8379  -38.8778
 986  C3   C  CH2   0  -0.618  -32.7981   3.4031  -40.0392
 986  C4   C  C     0   0.489  -34.2335   3.6753  -39.6620
 986  O    O  O     0  -0.458  -34.7032   4.7958  -39.5677
 986  N1   N  NH1   0  -0.711  -35.0029   2.5695  -39.4477
 986  C5   C  CR6   0   0.326  -34.5628   1.2406  -39.5468
 986  C10  C  CR16  0  -0.312  -35.3249   0.3001  -40.2319
 986  C9   C  CR16  0  -0.256  -34.8814  -1.0094  -40.3402
 986  C8   C  CR16  0  -0.264  -33.6668  -1.3825  -39.7807
 986  C7   C  CR16  0  -0.295  -32.9189  -0.4489  -39.0769
 986  C6   C  CR6   0   0.224  -33.3641   0.8584  -38.9296
 986  N2   N  NH1   0  -0.655  -32.6278   1.7748  -38.1348
 986  H1   H  HCH3  0   0.241  -30.9207   3.5127  -37.1029
 986  H2   H  HCH3  0   0.240  -30.9527   4.6948  -38.4117
 986  H3   H  HCH3  0   0.228  -32.4021   4.4098  -37.4489
 986  H4   H  HCH1  0   0.251  -31.0499   2.4140  -39.3291
 986  H5   H  HCH2  0   0.280  -32.7804   2.6991  -40.8764
 986  H6   H  HCH2  0   0.276  -32.3511   4.3310  -40.3955
 986  H7   H  HNH1  0   0.400  -35.9944   2.7295  -39.3296
 986  H8   H  HCR6  0   0.267  -36.2606   0.5997  -40.6884
 986  H9   H  HCR6  0   0.258  -35.4804  -1.7341  -40.8758
 986  H10  H  HCR6  0   0.255  -33.3114  -2.3999  -39.8767
 986  H11  H  HCR6  0   0.254  -31.9861  -0.7324  -38.6059
 986  H12  H  HNH1  0   0.356  -33.2534   2.1989  -37.4560

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
 986  C9   C10  aromatic  1.387  0.020  1.387
 986  C9   C8   aromatic  1.388  0.020  1.388
 986  C3   C4   single    1.509  0.020  1.509
 986  C3   C2   single    1.544  0.020  1.544
 986  C10  C5   aromatic  1.391  0.020  1.391
 986  C8   C7   aromatic  1.388  0.020  1.388
 986  C4   O    double    1.219  0.020  1.219
 986  C4   N1   single    1.364  0.020  1.364
 986  C5   N1   single    1.403  0.020  1.403
 986  C5   C6   aromatic  1.401  0.020  1.401
 986  C7   C6   aromatic  1.389  0.020  1.389
 986  C6   N2   single    1.419  0.020  1.419
 986  C2   N2   single    1.463  0.020  1.463
 986  C2   C1   single    1.520  0.020  1.520
 986  C1   H1   single    0.970  0.020  1.090
 986  C1   H2   single    0.970  0.020  1.090
 986  C1   H3   single    0.970  0.020  1.090
 986  C2   H4   single    0.970  0.020  1.090
 986  C3   H5   single    0.970  0.020  1.090
 986  C3   H6   single    0.970  0.020  1.090
 986  N1   H7   single    0.860  0.020  1.020
 986  C10  H8   single    0.930  0.020  1.080
 986  C9   H9   single    0.930  0.020  1.080
 986  C8   H10  single    0.930  0.020  1.080
 986  C7   H11  single    0.930  0.020  1.080
 986  N2   H12  single    0.890  0.020  1.040

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
 986  H3   C1   H2   107.83  3.000
 986  H3   C1   H1   108.03  3.000
 986  H2   C1   H1   108.07  3.000
 986  H3   C1   C2   111.42  3.000
 986  H2   C1   C2   110.66  3.000
 986  H1   C1   C2   110.71  3.000
 986  H4   C2   N2   107.99  3.000
 986  H4   C2   C3   106.46  3.000
 986  N2   C2   C3   113.26  3.000
 986  H4   C2   C1   108.38  3.000
 986  N2   C2   C1   108.79  3.000
 986  C3   C2   C1   111.76  3.000
 986  H6   C3   H5   106.92  3.000
 986  H6   C3   C4   108.56  3.000
 986  H5   C3   C4   108.83  3.000
 986  H6   C3   C2   109.43  3.000
 986  H5   C3   C2   109.34  3.000
 986  C4   C3   C2   113.53  3.000
 986  N1   C4   O    121.06  3.000
 986  N1   C4   C3   115.44  3.000
 986  O    C4   C3   123.49  3.000
 986  H7   N1   C5   117.75  3.000
 986  H7   N1   C4   116.30  3.000
 986  C5   N1   C4   125.43  3.000
 986  C6   C5   C10  120.08  3.000
 986  C6   C5   N1   119.69  3.000
 986  C10  C5   N1   120.21  3.000
 986  H8   C10  C9   120.29  3.000
 986  H8   C10  C5   119.59  3.000
 986  C9   C10  C5   120.11  3.000
 986  H9   C9   C8   120.25  3.000
 986  H9   C9   C10  119.61  3.000
 986  C8   C9   C10  120.14  3.000
 986  H10  C8   C7   120.04  3.000
 986  H10  C8   C9   120.29  3.000
 986  C7   C8   C9   119.67  3.000
 986  H11  C7   C6   118.46  3.000
 986  H11  C7   C8   120.58  3.000
 986  C6   C7   C8   120.95  3.000
 986  N2   C6   C7   120.06  3.000
 986  N2   C6   C5   120.96  3.000
 986  C7   C6   C5   118.96  3.000
 986  H12  N2   C6   108.93  3.000
 986  H12  N2   C2   108.70  3.000
 986  C6   N2   C2   115.13  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
 986  CONST_01  C8   C9   C10  C5     0.00  0.0  0
 986  CONST_02  C7   C8   C9   C10    0.00  0.0  0
 986  CONST_03  C6   C7   C8   C9     0.00  0.0  0
 986  CONST_04  H9   C9   C10  C5   180.00  0.0  0
 986  CONST_05  H10  C8   C9   C10  180.00  0.0  0
 986  CONST_06  H11  C7   C8   C9   180.00  0.0  0
 986  CONST_07  H8   C10  C9   C8   180.00  0.0  0
 986  CONST_08  H9   C9   C8   C7   180.00  0.0  0
 986  CONST_09  H10  C8   C7   C6   180.00  0.0  0

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
 986  chir_01  C2  C3  N2  C1  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
 986  plan-1  C3   0.020
 986  plan-1  C4   0.020
 986  plan-1  O    0.020
 986  plan-1  N1   0.020
 986  plan-1  C5   0.020
 986  plan-1  H7   0.020
 986  plan-2  N1   0.020
 986  plan-2  C5   0.020
 986  plan-2  C10  0.020
 986  plan-2  C9   0.020
 986  plan-2  C8   0.020
 986  plan-2  C7   0.020
 986  plan-2  C6   0.020
 986  plan-2  N2   0.020
 986  plan-2  H8   0.020
 986  plan-2  H9   0.020
 986  plan-2  H10  0.020
 986  plan-2  H11  0.020

