# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun Apr 12 22:49:45 2020
#   Inital geometry file: a 73 line input string
#   Ligand name: 6,7-dihydrothieno[4,5]oxepino[1,2-~{c}]pyridine-2-carboxamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: NC(=O)c1ccc2OCCc3ccsc3c2n1
#
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
 774  774  6,7-dihydrothieno[4,5]oxepino[1,2-~{c}]pyridine-2-carboxamide  ligand  27  17  .  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_774
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
 774  C6   C  CR16  0  -0.232   1.3869   2.1822   0.4383
 774  C5   C  CR16  0  -0.289   2.5200   1.4063   0.2570
 774  C15  C  CR15  0  -0.219  -3.4430  -0.7496  -0.6308
 774  C14  C  CR15  0  -0.463  -3.1393  -1.9708  -0.1078
 774  C11  C  CR5   0   0.193  -2.3389   0.1441  -0.6143
 774  C7   C  CR6   0   0.300   0.1380   1.5846   0.3719
 774  C16  C  CR6   0   0.159   0.0708   0.2107   0.0742
 774  C12  C  CR5   0  -0.267  -1.2249  -0.4317  -0.0629
 774  C4   C  CR6   0   0.105   2.3577   0.0484   0.0225
 774  C2   C  C     0   0.485   3.5607  -0.8357  -0.1413
 774  C10  C  CH2   0  -0.613  -2.2914   1.5163  -1.2080
 774  C9   C  CH2   0  -0.160  -1.9872   2.6099  -0.1950
 774  N17  N  N     0  -0.456   1.1647  -0.5226  -0.0702
 774  N1   N  NH2   0  -0.807   3.2812  -2.1239  -0.3528
 774  O3   O  O     0  -0.478   4.6923  -0.3747  -0.0783
 774  O8   O  O2    0  -0.488  -0.9581   2.2790   0.7365
 774  S13  S  S2    0   0.244  -1.5092  -2.0604   0.4074
 774  H1   H  HCR6  0   0.288   1.4688   3.2382   0.6621
 774  H2   H  HCR6  0   0.280   3.5053   1.8459   0.3130
 774  H3   H  HCR5  0   0.269  -4.4162  -0.4941  -1.0265
 774  H4   H  HCR5  0   0.299  -3.7908  -2.8243   0.0002
 774  H5   H  HCH2  0   0.269  -1.5414   1.5358  -2.0047
 774  H6   H  HCH2  0   0.284  -3.2427   1.7654  -1.6809
 774  H7   H  HCH2  0   0.238  -1.7244   3.5327  -0.7209
 774  H8   H  HCH2  0   0.244  -2.8632   2.8088   0.4213
 774  H9   H  HNH2  0   0.410   2.3260  -2.4360  -0.4124
 774  H10  H  HNH2  0   0.405   4.0205  -2.7914  -0.4953

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
 774  O3   C2   double    1.224  0.020  1.224
 774  C2   N1   single    1.335  0.020  1.335
 774  C2   C4   single    1.502  0.020  1.502
 774  C5   C4   aromatic  1.387  0.020  1.387
 774  C5   C6   aromatic  1.385  0.020  1.385
 774  C4   N17  aromatic  1.326  0.020  1.326
 774  C6   C7   aromatic  1.386  0.020  1.386
 774  N17  C16  aromatic  1.325  0.020  1.325
 774  C7   C16  aromatic  1.407  0.020  1.407
 774  C7   O8   single    1.348  0.020  1.348
 774  C16  C12  aromatic  1.453  0.020  1.453
 774  O8   C9   single    1.427  0.020  1.427
 774  C9   C10  single    1.521  0.020  1.521
 774  C12  S13  aromatic  1.719  0.020  1.719
 774  C12  C11  aromatic  1.370  0.020  1.370
 774  S13  C14  aromatic  1.712  0.020  1.712
 774  C10  C11  single    1.496  0.020  1.496
 774  C11  C15  aromatic  1.421  0.020  1.421
 774  C14  C15  aromatic  1.363  0.020  1.363
 774  C6   H1   single    0.930  0.020  1.080
 774  C5   H2   single    0.930  0.020  1.080
 774  C15  H3   single    0.930  0.020  1.080
 774  C14  H4   single    0.930  0.020  1.080
 774  C10  H5   single    0.970  0.020  1.090
 774  C10  H6   single    0.970  0.020  1.090
 774  C9   H7   single    0.970  0.020  1.090
 774  C9   H8   single    0.970  0.020  1.090
 774  N1   H9   single    0.860  0.020  1.020
 774  N1   H10  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
 774  H1   C6   C7   119.91  3.000
 774  H1   C6   C5   120.77  3.000
 774  C7   C6   C5   119.29  3.000
 774  H2   C5   C4   120.91  3.000
 774  H2   C5   C6   120.75  3.000
 774  C4   C5   C6   118.33  3.000
 774  H3   C15  C11  123.73  3.000
 774  H3   C15  C14  123.56  3.000
 774  C11  C15  C14  112.71  3.000
 774  H4   C14  S13  120.21  3.000
 774  H4   C14  C15  127.78  3.000
 774  S13  C14  C15  112.00  3.000
 774  C10  C11  C12  121.30  3.000
 774  C10  C11  C15  126.66  3.000
 774  C12  C11  C15  111.86  3.000
 774  O8   C7   C16  121.42  3.000
 774  O8   C7   C6   119.85  3.000
 774  C16  C7   C6   118.30  3.000
 774  N17  C16  C12  118.78  3.000
 774  C12  C16  C7   119.62  3.000
 774  N17  C16  C7   121.59  3.000
 774  S13  C12  C16  122.73  3.000
 774  S13  C12  C11  111.95  3.000
 774  C16  C12  C11  125.27  3.000
 774  N17  C4   C2   117.36  3.000
 774  N17  C4   C5   122.59  3.000
 774  C2   C4   C5   120.06  3.000
 774  O3   C2   N1   124.43  3.000
 774  N1   C2   C4   114.68  3.000
 774  O3   C2   C4   120.89  3.000
 774  H6   C10  H5   106.14  3.000
 774  H6   C10  C9   107.39  3.000
 774  H5   C10  C9   109.56  3.000
 774  H6   C10  C11  110.72  3.000
 774  H5   C10  C11  109.09  3.000
 774  C9   C10  C11  113.67  3.000
 774  H8   C9   H7   108.12  3.000
 774  H8   C9   O8   104.65  3.000
 774  H7   C9   O8   109.64  3.000
 774  H8   C9   C10  110.31  3.000
 774  H7   C9   C10  109.53  3.000
 774  O8   C9   C10  114.34  3.000
 774  C4   N17  C16  119.80  3.000
 774  H10  N1   H9   118.89  3.000
 774  H10  N1   C2   120.58  3.000
 774  H9   N1   C2   120.48  3.000
 774  C9   O8   C7   121.96  3.000
 774  C12  S13  C14   91.46  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
 774  CONST_01  N17  C4   C5   C6     0.00   0.0  0
 774  CONST_02  N17  C16  C7   C6     0.00   0.0  0
 774  CONST_03  C12  C16  C7   C6   180.00   0.0  0
 774  CONST_04  C16  N17  C4   C5     0.00   0.0  0
 774  CONST_05  C16  C7   C6   C5     0.00   0.0  0
 774  CONST_06  C16  C12  C11  C15  180.00   0.0  0
 774  CONST_07  S13  C12  C11  C15    0.00   0.0  0
 774  CONST_08  C12  S13  C14  C15    0.00   0.0  0
 774  CONST_09  C16  C12  S13  C14  180.00   0.0  0
 774  CONST_10  C11  C12  S13  C14    0.00   0.0  0
 774  CONST_11  C12  C11  C15  C14    0.00   0.0  0
 774  CONST_14  S13  C14  C15  C11    0.00   0.0  0
 774  CONST_15  C4   C5   C6   C7     0.00   0.0  0
 774  CONST_16  C4   N17  C16  C7     0.00   0.0  0
 774  CONST_18  C4   N17  C16  C12  180.00   0.0  0
 774  CONST_20  C2   C4   C5   C6   180.00   0.0  0
 774  CONST_21  C2   C4   N17  C16  180.00   0.0  0
 774  CONST_22  H4   C14  C15  C11  180.00   0.0  0
 774  CONST_23  H2   C5   C6   C7   180.00   0.0  0
 774  CONST_24  H1   C6   C7   C16  180.00   0.0  0
 774  CONST_25  H3   C15  C11  C12  180.00   0.0  0
 774  CONST_26  H9   N1   C2   C4     0.00   0.0  0
 774  CONST_27  H10  N1   C2   C4   180.00   0.0  0
 774  Var_01    C9   C10  C11  C15  120.75  30.0  1
 774  Var_02    O8   C9   C10  C11   42.58  30.0  1
 774  Var_03    C10  C9   O8   C7    38.37  30.0  1
 774  Var_04    O3   C2   C4   C5    -0.41  30.0  2

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
 774  plan-1  C4   0.020
 774  plan-1  C2   0.020
 774  plan-1  N1   0.020
 774  plan-1  O3   0.020
 774  plan-1  H9   0.020
 774  plan-1  H10  0.020
 774  plan-2  C15  0.020
 774  plan-2  C14  0.020
 774  plan-2  C11  0.020
 774  plan-2  C16  0.020
 774  plan-2  C12  0.020
 774  plan-2  C10  0.020
 774  plan-2  S13  0.020
 774  plan-2  H3   0.020
 774  plan-2  H4   0.020
 774  plan-3  C6   0.020
 774  plan-3  C5   0.020
 774  plan-3  C7   0.020
 774  plan-3  C16  0.020
 774  plan-3  C12  0.020
 774  plan-3  C4   0.020
 774  plan-3  C2   0.020
 774  plan-3  N17  0.020
 774  plan-3  O8   0.020
 774  plan-3  H1   0.020
 774  plan-3  H2   0.020

