# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Jul 23 07:00:53 2021
#   Inital geometry file: a 70 line input string
#   Ligand name: 6-methoxy-1,3,4,5-tetrahydro-2H-1-benzazepin-2-one
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COc1cccc2NC(=O)CCCc12
#
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
 UV1  UV1  6-methoxy-1,3,4,5-tetrahydro-2H-1-benzazepin-2-one  ligand  27  14  .  2022-03-23  2022-03-23
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_UV1
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
 UV1  C4   C  CR16  0  -0.269  -18.3063  10.7644  24.1702
 UV1  C5   C  CR6   0   0.227  -18.6021  12.0317  24.6679
 UV1  C6   C  C     0   0.536  -19.7648  12.8602  26.6830
 UV1  C7   C  CH2   0  -0.644  -18.4700  13.4791  27.1391
 UV1  C8   C  CH2   0  -0.413  -18.0538  14.7047  26.3160
 UV1  C10  C  CR6   0   0.040  -17.8281  13.1429  24.3373
 UV1  N    N  NH1   0  -0.697  -19.7271  12.1956  25.4952
 UV1  C    C  CH3   0  -0.472  -14.8011  13.9186  22.4762
 UV1  C1   C  CR6   0   0.284  -16.6834  12.9446  23.5514
 UV1  C2   C  CR16  0  -0.367  -16.3739  11.6796  23.0573
 UV1  C3   C  CR16  0  -0.245  -17.1995  10.6037  23.3587
 UV1  C9   C  CH2   0  -0.572  -18.2585  14.5017  24.8134
 UV1  O1   O  O     0  -0.421  -20.7879  12.9166  27.3356
 UV1  H1   H  HCR6  0   0.253  -18.9314   9.9195  24.4299
 UV1  H2   H  HCH2  0   0.272  -17.6839  12.7216  27.0800
 UV1  H3   H  HCH2  0   0.288  -18.5739  13.7522  28.1885
 UV1  H4   H  HCH2  0   0.257  -17.0037  14.9126  26.5301
 UV1  H5   H  HCH2  0   0.287  -18.6206  15.5812  26.6361
 UV1  H6   H  HNH1  0   0.396  -20.5523  11.6588  25.2645
 UV1  H7   H  HCH3  0   0.210  -14.3745  14.9150  22.3915
 UV1  H8   H  HCH3  0   0.242  -14.0516  13.2512  22.9089
 UV1  H9   H  HCH3  0   0.195  -15.0568  13.5591  21.4761
 UV1  H10  H  HCR6  0   0.274  -15.5034  11.5150  22.4378
 UV1  H11  H  HCR6  0   0.215  -16.9579   9.6247  22.9663
 UV1  H12  H  HCH2  0   0.251  -17.7467  15.2900  24.2655
 UV1  H13  H  HCH2  0   0.267  -19.3230  14.6170  24.5865
 UV1  O    O  O2    0  -0.393  -15.9414  14.0407  23.3016

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
 UV1  C    O    single    1.413  0.020  1.413
 UV1  C2   C3   aromatic  1.389  0.020  1.389
 UV1  C2   C1   aromatic  1.393  0.020  1.393
 UV1  O    C1   single    1.347  0.020  1.347
 UV1  C3   C4   aromatic  1.382  0.020  1.382
 UV1  C1   C10  aromatic  1.403  0.020  1.403
 UV1  C4   C5   aromatic  1.393  0.020  1.393
 UV1  C10  C5   aromatic  1.394  0.020  1.394
 UV1  C10  C9   single    1.503  0.020  1.503
 UV1  C5   N    single    1.406  0.020  1.406
 UV1  C9   C8   single    1.530  0.020  1.530
 UV1  N    C6   single    1.362  0.020  1.362
 UV1  C8   C7   single    1.534  0.020  1.534
 UV1  C6   C7   single    1.506  0.020  1.506
 UV1  C6   O1   double    1.215  0.020  1.215
 UV1  C4   H1   single    0.930  0.020  1.080
 UV1  C7   H2   single    0.970  0.020  1.090
 UV1  C7   H3   single    0.970  0.020  1.090
 UV1  C8   H4   single    0.970  0.020  1.090
 UV1  C8   H5   single    0.970  0.020  1.090
 UV1  N    H6   single    0.860  0.020  1.020
 UV1  C    H7   single    0.970  0.020  1.090
 UV1  C    H8   single    0.970  0.020  1.090
 UV1  C    H9   single    0.970  0.020  1.090
 UV1  C2   H10  single    0.930  0.020  1.080
 UV1  C3   H11  single    0.930  0.020  1.080
 UV1  C9   H12  single    0.970  0.020  1.090
 UV1  C9   H13  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
 UV1  H1   C4   C3   120.84  3.000
 UV1  H1   C4   C5   120.10  3.000
 UV1  C3   C4   C5   119.05  3.000
 UV1  N    C5   C10  119.40  3.000
 UV1  N    C5   C4   119.09  3.000
 UV1  C10  C5   C4   121.50  3.000
 UV1  O1   C6   N    120.97  3.000
 UV1  O1   C6   C7   122.84  3.000
 UV1  N    C6   C7   116.17  3.000
 UV1  H3   C7   H2   107.12  3.000
 UV1  H3   C7   C8   110.03  3.000
 UV1  H2   C7   C8   109.24  3.000
 UV1  H3   C7   C6   108.23  3.000
 UV1  H2   C7   C6   108.49  3.000
 UV1  C8   C7   C6   113.52  3.000
 UV1  H5   C8   H4   106.80  3.000
 UV1  H5   C8   C9   108.96  3.000
 UV1  H4   C8   C9   110.28  3.000
 UV1  H5   C8   C7   110.08  3.000
 UV1  H4   C8   C7   107.93  3.000
 UV1  C9   C8   C7   112.62  3.000
 UV1  C9   C10  C1   122.63  3.000
 UV1  C9   C10  C5   119.12  3.000
 UV1  C1   C10  C5   118.25  3.000
 UV1  H6   N    C6   115.82  3.000
 UV1  H6   N    C5   117.18  3.000
 UV1  C6   N    C5   126.32  3.000
 UV1  H9   C    H8   108.77  3.000
 UV1  H9   C    H7   108.78  3.000
 UV1  H8   C    H7   108.75  3.000
 UV1  H9   C    O    111.97  3.000
 UV1  H8   C    O    112.03  3.000
 UV1  H7   C    O    106.44  3.000
 UV1  C2   C1   O    123.43  3.000
 UV1  O    C1   C10  116.00  3.000
 UV1  C2   C1   C10  120.56  3.000
 UV1  H10  C2   C3   119.01  3.000
 UV1  H10  C2   C1   121.36  3.000
 UV1  C3   C2   C1   119.63  3.000
 UV1  H11  C3   C2   119.30  3.000
 UV1  H11  C3   C4   119.80  3.000
 UV1  C2   C3   C4   120.89  3.000
 UV1  H13  C9   H12  106.07  3.000
 UV1  H13  C9   C10  107.95  3.000
 UV1  H12  C9   C10  111.16  3.000
 UV1  H13  C9   C8   108.65  3.000
 UV1  H12  C9   C8   109.60  3.000
 UV1  C10  C9   C8   113.13  3.000
 UV1  C1   O    C    118.85  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
 UV1  CONST_01  C1   C2   C3   C4     0.00   0.0  0
 UV1  CONST_02  C1   C10  C5   C4     0.00   0.0  0
 UV1  CONST_03  C2   C3   C4   C5     0.00   0.0  0
 UV1  CONST_04  C2   C1   C10  C5     0.00   0.0  0
 UV1  CONST_05  C3   C2   C1   C10    0.00   0.0  0
 UV1  CONST_06  C3   C4   C5   C10    0.00   0.0  0
 UV1  CONST_07  C7   C6   N    C5     0.00   0.0  0
 UV1  CONST_08  O    C1   C10  C5   180.00   0.0  0
 UV1  CONST_09  C3   C2   C1   O    180.00   0.0  0
 UV1  CONST_10  C9   C10  C1   O      0.00   0.0  0
 UV1  CONST_11  O1   C6   N    C5   180.00   0.0  0
 UV1  CONST_12  H10  C2   C3   C4   180.00   0.0  0
 UV1  CONST_13  H11  C3   C4   C5   180.00   0.0  0
 UV1  CONST_14  H1   C4   C5   C10  180.00   0.0  0
 UV1  CONST_15  H6   N    C6   C7   180.00   0.0  0
 UV1  Var_01    C6   N    C5   C4   132.26  30.0  1
 UV1  Var_02    C8   C9   C10  C5    72.32  30.0  1
 UV1  Var_03    C9   C8   C7   C6   -42.84  30.0  1
 UV1  Var_04    C10  C9   C8   C7   -42.50  30.0  1
 UV1  Var_05    N    C6   C7   C8    71.46  30.0  1
 UV1  Var_06    C2   C1   O    C      1.23  30.0  2
 UV1  Var_07    H7   C    O    C1   178.64  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
 UV1  plan-1  C5   0.020
 UV1  plan-1  C6   0.020
 UV1  plan-1  C7   0.020
 UV1  plan-1  N    0.020
 UV1  plan-1  O1   0.020
 UV1  plan-1  H6   0.020
 UV1  plan-2  C4   0.020
 UV1  plan-2  C5   0.020
 UV1  plan-2  C10  0.020
 UV1  plan-2  N    0.020
 UV1  plan-2  C1   0.020
 UV1  plan-2  C2   0.020
 UV1  plan-2  C3   0.020
 UV1  plan-2  C9   0.020
 UV1  plan-2  H1   0.020
 UV1  plan-2  H10  0.020
 UV1  plan-2  H11  0.020
 UV1  plan-2  O    0.020

