# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun Apr 12 09:47:18 2020
#   Inital geometry file: a 93 line input string
#   Ligand name: N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-fluorobenzamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Fc1ccccc1C(=O)Nc2sc3CCCCc3c2C#N
#
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
 738  738  N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-fluorobenzamide  ligand  34  21  .  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_738
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
 738  F19   F  F     0  -0.309  -0.2250   2.2557  -1.9398
 738  C16   C  CR6   0   0.555   0.3670   3.0705  -1.0503
 738  C18   C  CR16  0  -0.392   0.3774   4.4217  -1.3292
 738  C21   C  CR16  0  -0.229   0.9905   5.2840  -0.4343
 738  C20   C  CR16  0  -0.250   1.5894   4.7871   0.7168
 738  C17   C  CR16  0  -0.249   1.5762   3.4273   0.9671
 738  C14   C  CR6   0  -0.273   0.9522   2.5345   0.0919
 738  C13   C  C     0   0.588   1.0059   1.0902   0.4425
 738  O15   O  O     0  -0.439   1.8621   0.6455   1.1844
 738  N10   N  NH1   0  -0.734   0.0376   0.2787  -0.0651
 738  C5    C  CR5   0   0.120  -0.0530  -1.0646   0.1987
 738  C2    C  CR5   0  -0.022  -1.0252  -1.9034  -0.3005
 738  C6    C  CSP   0  -0.008  -2.0490  -1.4525  -1.1623
 738  N11   N  NS    0  -0.248  -2.8836  -1.0688  -1.8621
 738  S7    S  S2    0   0.286   1.0394  -1.9194   1.2126
 738  C3    C  CR5   0  -0.291   0.1838  -3.4070   0.9652
 738  C8    C  CH2   0  -0.478   0.6052  -4.6864   1.6132
 738  C12   C  CH2   0  -0.449  -0.1034  -5.8623   0.9403
 738  C9    C  CH2   0  -0.448  -1.5860  -5.5709   0.7294
 738  C4    C  CH2   0  -0.499  -1.7941  -4.3901  -0.2165
 738  C1    C  CR5   0   0.241  -0.8875  -3.2570   0.1493
 738  H18   H  HCR6  0   0.294  -0.0838   4.7873  -2.2367
 738  H21   H  HCR6  0   0.282   1.0007   6.3454  -0.6416
 738  H20   H  HCR6  0   0.274   2.0678   5.4580   1.4166
 738  H17   H  HCR6  0   0.281   2.0466   3.0423   1.8614
 738  HN10  H  HNH1  0   0.435  -0.6958   0.6782  -0.6317
 738  H81   H  HCH2  0   0.258   1.6887  -4.8131   1.5542
 738  H82   H  HCH2  0   0.253   0.3564  -4.6611   2.6788
 738  H121  H  HCH2  0   0.230   0.3680  -6.0693  -0.0248
 738  H122  H  HCH2  0   0.244   0.0240  -6.7565   1.5525
 738  H91   H  HCH2  0   0.229  -2.0520  -5.3483   1.6938
 738  H92   H  HCH2  0   0.243  -2.0926  -6.4512   0.3311
 738  H41   H  HCH2  0   0.253  -2.8366  -4.0625  -0.1913
 738  H42   H  HCH2  0   0.251  -1.5956  -4.6956  -1.2491

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
 738  C12  C8    single    1.529  0.020  1.529
 738  C12  C9    single    1.526  0.020  1.526
 738  C8   C3    single    1.495  0.020  1.495
 738  C9   C4    single    1.527  0.020  1.527
 738  C4   C1    single    1.497  0.020  1.497
 738  C3   C1    aromatic  1.355  0.020  1.355
 738  C3   S7    aromatic  1.734  0.020  1.734
 738  C1   C2    aromatic  1.433  0.020  1.433
 738  S7   C5    aromatic  1.718  0.020  1.718
 738  C2   C5    aromatic  1.378  0.020  1.378
 738  C2   C6    single    1.412  0.020  1.412
 738  C5   N10   single    1.372  0.020  1.372
 738  C6   N11   triple    1.155  0.020  1.155
 738  O15  C13   double    1.217  0.020  1.217
 738  N10  C13   single    1.362  0.020  1.362
 738  C13  C14   single    1.487  0.020  1.487
 738  C17  C14   aromatic  1.397  0.020  1.397
 738  C17  C20   aromatic  1.383  0.020  1.383
 738  C14  C16   aromatic  1.391  0.020  1.391
 738  C20  C21   aromatic  1.389  0.020  1.389
 738  C16  F19   single    1.344  0.020  1.344
 738  C16  C18   aromatic  1.380  0.020  1.380
 738  C21  C18   aromatic  1.386  0.020  1.386
 738  C18  H18   single    0.930  0.020  1.080
 738  C21  H21   single    0.930  0.020  1.080
 738  C20  H20   single    0.930  0.020  1.080
 738  C17  H17   single    0.930  0.020  1.080
 738  N10  HN10  single    0.860  0.020  1.020
 738  C8   H81   single    0.970  0.020  1.090
 738  C8   H82   single    0.970  0.020  1.090
 738  C12  H121  single    0.970  0.020  1.090
 738  C12  H122  single    0.970  0.020  1.090
 738  C9   H91   single    0.970  0.020  1.090
 738  C9   H92   single    0.970  0.020  1.090
 738  C4   H41   single    0.970  0.020  1.090
 738  C4   H42   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
 738  C14   C16  C18   122.71  3.000
 738  C18   C16  F19   117.60  3.000
 738  C14   C16  F19   119.69  3.000
 738  H18   C18  C21   121.34  3.000
 738  H18   C18  C16   119.83  3.000
 738  C21   C18  C16   118.82  3.000
 738  H21   C21  C20   120.38  3.000
 738  H21   C21  C18   119.41  3.000
 738  C20   C21  C18   120.21  3.000
 738  H20   C20  C17   119.83  3.000
 738  H20   C20  C21   120.34  3.000
 738  C17   C20  C21   119.84  3.000
 738  H17   C17  C14   119.00  3.000
 738  H17   C17  C20   119.72  3.000
 738  C14   C17  C20   121.28  3.000
 738  C13   C14  C17   117.17  3.000
 738  C17   C14  C16   117.13  3.000
 738  C13   C14  C16   125.67  3.000
 738  N10   C13  O15   120.65  3.000
 738  N10   C13  C14   117.72  3.000
 738  O15   C13  C14   121.60  3.000
 738  HN10  N10  C5    116.58  3.000
 738  HN10  N10  C13   119.35  3.000
 738  C5    N10  C13   123.98  3.000
 738  S7    C5   C2    111.08  3.000
 738  C2    C5   N10   124.96  3.000
 738  S7    C5   N10   123.96  3.000
 738  C1    C2   C6    124.25  3.000
 738  C6    C2   C5    122.57  3.000
 738  C1    C2   C5    113.18  3.000
 738  N11   C6   C2    180.00  3.000
 738  C3    S7   C5     91.66  3.000
 738  C1    C3   C8    125.36  3.000
 738  C1    C3   S7    112.40  3.000
 738  C8    C3   S7    122.24  3.000
 738  H82   C8   H81   106.30  3.000
 738  H82   C8   C12   109.93  3.000
 738  H81   C8   C12   110.28  3.000
 738  H82   C8   C3    109.77  3.000
 738  H81   C8   C3    110.82  3.000
 738  C12   C8   C3    109.69  3.000
 738  H122  C12  H121  106.84  3.000
 738  H122  C12  C9    110.34  3.000
 738  H121  C12  C9    109.45  3.000
 738  H122  C12  C8    109.22  3.000
 738  H121  C12  C8    109.52  3.000
 738  C9    C12  C8    111.36  3.000
 738  H92   C9   H91   106.75  3.000
 738  H92   C9   C4    109.53  3.000
 738  H91   C9   C4    109.31  3.000
 738  H92   C9   C12   110.34  3.000
 738  H91   C9   C12   109.33  3.000
 738  C4    C9   C12   111.45  3.000
 738  H42   C4   H41   106.16  3.000
 738  H42   C4   C1    109.38  3.000
 738  H41   C4   C1    110.19  3.000
 738  H42   C4   C9    110.10  3.000
 738  H41   C4   C9    110.33  3.000
 738  C1    C4   C9    110.57  3.000
 738  C4    C1   C3    122.85  3.000
 738  C3    C1   C2    111.68  3.000
 738  C4    C1   C2    125.47  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
 738  CONST_01  C20   C17  C14  C16     0.00   0.0  0
 738  CONST_02  C20   C21  C18  C16     0.00   0.0  0
 738  CONST_03  C17   C14  C16  C18     0.00   0.0  0
 738  CONST_04  C17   C20  C21  C18     0.00   0.0  0
 738  CONST_05  C14   C17  C20  C21     0.00   0.0  0
 738  CONST_06  C14   C16  C18  C21     0.00   0.0  0
 738  CONST_07  C1    C3   S7   C5      0.00   0.0  0
 738  CONST_08  C3    C1   C2   C5      0.00   0.0  0
 738  CONST_09  S7    C3   C1   C2      0.00   0.0  0
 738  CONST_10  C3    S7   C5   C2      0.00   0.0  0
 738  CONST_11  C1    C2   C5   S7      0.00   0.0  0
 738  CONST_12  C17   C14  C16  F19   180.00   0.0  0
 738  CONST_13  C21   C18  C16  F19   180.00   0.0  0
 738  CONST_14  C13   C14  C16  C18   180.00   0.0  0
 738  CONST_15  C13   C14  C17  C20   180.00   0.0  0
 738  CONST_16  C3    S7   C5   N10   180.00   0.0  0
 738  CONST_17  C1    C2   C5   N10   180.00   0.0  0
 738  CONST_18  C4    C1   C2   C6      0.00   0.0  0
 738  CONST_19  C3    C1   C2   C6    180.00   0.0  0
 738  CONST_20  S7    C5   C2   C6    180.00   0.0  0
 738  CONST_21  H17   C17  C14  C16   180.00   0.0  0
 738  CONST_22  H21   C21  C18  C16   180.00   0.0  0
 738  CONST_23  H20   C20  C21  C18   180.00   0.0  0
 738  CONST_24  H18   C18  C21  C20   180.00   0.0  0
 738  CONST_25  C5    N10  C13  C14   180.00   0.0  0
 738  CONST_26  S7    C5   N10  C13     0.00   0.0  0
 738  CONST_27  C2    C5   N10  C13   180.00   0.0  0
 738  CONST_28  HN10  N10  C5   C2      0.00   0.0  0
 738  CONST_29  C5    N10  C13  O15     0.00   0.0  0
 738  Var_01    C9    C4   C1   C2   -164.26  30.0  1
 738  Var_02    C12   C8   C3   S7   -165.68  30.0  1
 738  Var_03    C9    C12  C8   C3    -44.99  30.0  1
 738  Var_04    C4    C9   C12  C8     63.10  30.0  1
 738  Var_05    C1    C4   C9   C12   -45.90  30.0  1
 738  Var_06    O15   C13  C14  C16   155.95  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
 738  plan-1  F19   0.020
 738  plan-1  C16   0.020
 738  plan-1  C18   0.020
 738  plan-1  C21   0.020
 738  plan-1  C20   0.020
 738  plan-1  C17   0.020
 738  plan-1  C14   0.020
 738  plan-1  C13   0.020
 738  plan-1  H18   0.020
 738  plan-1  H21   0.020
 738  plan-1  H20   0.020
 738  plan-1  H17   0.020
 738  plan-2  N10   0.020
 738  plan-2  C5    0.020
 738  plan-2  C2    0.020
 738  plan-2  C6    0.020
 738  plan-2  N11   0.020
 738  plan-2  S7    0.020
 738  plan-2  C3    0.020
 738  plan-2  C8    0.020
 738  plan-2  C4    0.020
 738  plan-2  C1    0.020
 738  plan-3  C14   0.020
 738  plan-3  C13   0.020
 738  plan-3  O15   0.020
 738  plan-3  N10   0.020
 738  plan-3  C5    0.020
 738  plan-3  HN10  0.020

