# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat May  2 20:15:31 2020
#   Inital geometry file: a 92 line input string
#   Ligand name: N-[2-(morpholin-4-yl)phenyl]thiophene-3-carboxamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: O=C(Nc1ccccc1N2CCOCC2)c3cscc3
#
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
 S0K  S0K  N-[2-(morpholin-4-yl)phenyl]thiophene-3-carboxamide  ligand  36  20  .  2021-08-23  2021-08-23  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_S0K
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
 S0K  C9   C  CR16  0  -0.273   3.2379   3.0746   0.2756
 S0K  C11  C  CR16  0  -0.251   2.0265   3.7495   0.2754
 S0K  C4   C  CR16  0  -0.270   3.2422   1.6887   0.1893
 S0K  C6   C  CR16  0  -0.325   0.8216   3.0644   0.1929
 S0K  C17  C  CR15  0  -0.178  -3.9004   0.1819  -0.4659
 S0K  C19  C  CR15  0  -0.464  -4.5952  -0.9821  -0.3889
 S0K  C18  C  CR15  0  -0.536  -2.2588  -1.2435   0.3366
 S0K  C14  C  CR5   0   0.032  -2.5427   0.0375  -0.0545
 S0K  C1   C  CR6   0   0.217   2.0522   0.9827   0.1065
 S0K  C2   C  CR6   0   0.332   0.8257   1.6727   0.1079
 S0K  C10  C  C     0   0.529  -1.6100   1.1920  -0.0446
 S0K  C7   C  CH2   0  -0.307   2.6172  -1.1415   1.1305
 S0K  C8   C  CH2   0  -0.311   2.4556  -0.9656  -1.2648
 S0K  C12  C  CH2   0  -0.193   2.3192  -2.6232   1.0010
 S0K  C13  C  CH2   0  -0.189   2.1676  -2.4542  -1.3156
 S0K  N3   N  NT    0  -0.546   1.9984  -0.4355   0.0158
 S0K  N5   N  NH1   0  -0.753  -0.3013   0.8617   0.0344
 S0K  O15  O  O     0  -0.463  -2.0293   2.3362  -0.1123
 S0K  O16  O  O2    0  -0.482   2.7647  -3.1350  -0.2348
 S0K  S20  S  S2    0   0.261  -3.6171  -2.2623   0.1970
 S0K  H1   H  HCR6  0   0.256   4.1698   3.6199   0.3417
 S0K  H2   H  HCR6  0   0.259   2.0094   4.8296   0.3411
 S0K  H3   H  HCR6  0   0.260   4.1814   1.1478   0.1873
 S0K  H4   H  HCR6  0   0.277  -0.1049   3.6151   0.1966
 S0K  H6   H  HCR5  0   0.304  -5.6284  -1.1579  -0.6446
 S0K  H7   H  HCR5  0   0.293  -1.3357  -1.6474   0.7265
 S0K  H8   H  HCH2  0   0.255   2.1992  -0.7712   2.0681
 S0K  H9   H  HCH2  0   0.219   3.7052  -0.9850   1.1682
 S0K  H10  H  HCH2  0   0.222   3.5294  -0.7839  -1.4200
 S0K  H11  H  HCH2  0   0.257   1.9189  -0.4684  -2.0751
 S0K  H12  H  HCH2  0   0.244   2.8299  -3.1780   1.7891
 S0K  H13  H  HCH2  0   0.204   1.2380  -2.7866   1.1191
 S0K  H14  H  HCH2  0   0.201   1.0790  -2.6113  -1.3169
 S0K  H15  H  HCH2  0   0.243   2.5692  -2.8824  -2.2350
 S0K  H16  H  HNH1  0   0.406  -0.0321  -0.1168   0.0030
 S0K  H5   H  HCR5  0   0.273  -4.3283   1.1117  -0.8101

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
 S0K  C8   C13  single    1.517  0.020  1.517
 S0K  C8   N3   single    1.459  0.020  1.459
 S0K  O16  C13  single    1.410  0.020  1.410
 S0K  O16  C12  single    1.410  0.020  1.410
 S0K  C4   C9   aromatic  1.389  0.020  1.389
 S0K  C4   C1   aromatic  1.386  0.020  1.386
 S0K  C9   C11  aromatic  1.387  0.020  1.387
 S0K  C7   N3   single    1.457  0.020  1.457
 S0K  C7   C12  single    1.517  0.020  1.517
 S0K  N3   C1   single    1.422  0.020  1.422
 S0K  C1   C2   aromatic  1.407  0.020  1.407
 S0K  C11  C6   aromatic  1.389  0.020  1.389
 S0K  O15  C10  double    1.221  0.020  1.221
 S0K  C2   C6   aromatic  1.394  0.020  1.394
 S0K  C2   N5   single    1.390  0.020  1.390
 S0K  C10  N5   single    1.352  0.020  1.352
 S0K  C10  C14  single    1.484  0.020  1.484
 S0K  C14  C18  aromatic  1.369  0.020  1.369
 S0K  C14  C17  aromatic  1.426  0.020  1.426
 S0K  C18  S20  aromatic  1.704  0.020  1.704
 S0K  C17  C19  aromatic  1.358  0.020  1.358
 S0K  S20  C19  aromatic  1.714  0.020  1.714
 S0K  C9   H1   single    0.930  0.020  1.080
 S0K  C11  H2   single    0.930  0.020  1.080
 S0K  C4   H3   single    0.930  0.020  1.080
 S0K  C6   H4   single    0.930  0.020  1.080
 S0K  C17  H5   single    0.930  0.020  1.080
 S0K  C19  H6   single    0.930  0.020  1.080
 S0K  C18  H7   single    0.930  0.020  1.080
 S0K  C7   H8   single    0.970  0.020  1.090
 S0K  C7   H9   single    0.970  0.020  1.090
 S0K  C8   H10  single    0.970  0.020  1.090
 S0K  C8   H11  single    0.970  0.020  1.090
 S0K  C12  H12  single    0.970  0.020  1.090
 S0K  C12  H13  single    0.970  0.020  1.090
 S0K  C13  H14  single    0.970  0.020  1.090
 S0K  C13  H15  single    0.970  0.020  1.090
 S0K  N5   H16  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
 S0K  H1   C9   C4   120.28  3.000
 S0K  H1   C9   C11  120.48  3.000
 S0K  C4   C9   C11  119.24  3.000
 S0K  H2   C11  C6   118.84  3.000
 S0K  H2   C11  C9   119.97  3.000
 S0K  C6   C11  C9   121.19  3.000
 S0K  H3   C4   C1   119.32  3.000
 S0K  H3   C4   C9   120.06  3.000
 S0K  C1   C4   C9   120.62  3.000
 S0K  H4   C6   C2   120.85  3.000
 S0K  H4   C6   C11  119.57  3.000
 S0K  C2   C6   C11  119.58  3.000
 S0K  H5   C17  C14  123.81  3.000
 S0K  H5   C17  C19  123.60  3.000
 S0K  C14  C17  C19  112.59  3.000
 S0K  H6   C19  S20  120.38  3.000
 S0K  H6   C19  C17  128.05  3.000
 S0K  S20  C19  C17  111.57  3.000
 S0K  H7   C18  S20  119.16  3.000
 S0K  H7   C18  C14  129.06  3.000
 S0K  S20  C18  C14  111.76  3.000
 S0K  C10  C14  C18  126.55  3.000
 S0K  C18  C14  C17  112.00  3.000
 S0K  C10  C14  C17  121.43  3.000
 S0K  N3   C1   C2   117.13  3.000
 S0K  C2   C1   C4   119.90  3.000
 S0K  N3   C1   C4   122.97  3.000
 S0K  N5   C2   C1   114.86  3.000
 S0K  N5   C2   C6   125.66  3.000
 S0K  C1   C2   C6   119.47  3.000
 S0K  O15  C10  N5   124.39  3.000
 S0K  N5   C10  C14  114.75  3.000
 S0K  O15  C10  C14  120.86  3.000
 S0K  H9   C7   H8   107.53  3.000
 S0K  H9   C7   N3   112.17  3.000
 S0K  H8   C7   N3   109.28  3.000
 S0K  H9   C7   C12  109.65  3.000
 S0K  H8   C7   C12  109.24  3.000
 S0K  N3   C7   C12  108.93  3.000
 S0K  H11  C8   H10  107.45  3.000
 S0K  H11  C8   N3   109.38  3.000
 S0K  H10  C8   N3   111.70  3.000
 S0K  H11  C8   C13  109.19  3.000
 S0K  H10  C8   C13  110.04  3.000
 S0K  N3   C8   C13  109.04  3.000
 S0K  H13  C12  H12  107.88  3.000
 S0K  H13  C12  O16  110.54  3.000
 S0K  H12  C12  O16  107.50  3.000
 S0K  H13  C12  C7   109.21  3.000
 S0K  H12  C12  C7   110.07  3.000
 S0K  O16  C12  C7   111.55  3.000
 S0K  H15  C13  H14  107.90  3.000
 S0K  H15  C13  O16  107.49  3.000
 S0K  H14  C13  O16  110.55  3.000
 S0K  H15  C13  C8   110.09  3.000
 S0K  H14  C13  C8   109.16  3.000
 S0K  O16  C13  C8   111.57  3.000
 S0K  C8   N3   C7   111.23  3.000
 S0K  C7   N3   C1   114.72  3.000
 S0K  C8   N3   C1   113.97  3.000
 S0K  H16  N5   C10  119.36  3.000
 S0K  H16  N5   C2   110.41  3.000
 S0K  C10  N5   C2   130.18  3.000
 S0K  C13  O16  C12  111.27  3.000
 S0K  C18  S20  C19   92.08  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
 S0K  CONST_01  C2   C1   C4   C9      0.00   0.0  0
 S0K  CONST_02  C2   C6   C11  C9      0.00   0.0  0
 S0K  CONST_03  C1   C4   C9   C11     0.00   0.0  0
 S0K  CONST_04  C1   C2   C6   C11     0.00   0.0  0
 S0K  CONST_05  C6   C11  C9   C4      0.00   0.0  0
 S0K  CONST_06  C6   C2   C1   C4      0.00   0.0  0
 S0K  CONST_07  S20  C18  C14  C17     0.00   0.0  0
 S0K  CONST_08  C18  S20  C19  C17     0.00   0.0  0
 S0K  CONST_09  C18  C14  C17  C19     0.00   0.0  0
 S0K  CONST_10  C14  C18  S20  C19     0.00   0.0  0
 S0K  CONST_11  S20  C19  C17  C14     0.00   0.0  0
 S0K  CONST_12  N3   C1   C4   C9    180.00   0.0  0
 S0K  CONST_13  N3   C1   C2   C6    180.00   0.0  0
 S0K  CONST_14  N5   C2   C6   C11   180.00   0.0  0
 S0K  CONST_15  N5   C2   C1   C4    180.00   0.0  0
 S0K  CONST_16  C10  C14  C17  C19   180.00   0.0  0
 S0K  CONST_17  S20  C18  C14  C10   180.00   0.0  0
 S0K  CONST_18  N5   C2   C1   N3      0.00   0.0  0
 S0K  CONST_19  H4   C6   C11  C9    180.00   0.0  0
 S0K  CONST_20  H3   C4   C9   C11   180.00   0.0  0
 S0K  CONST_21  H2   C11  C9   C4    180.00   0.0  0
 S0K  CONST_22  H1   C9   C11  C6    180.00   0.0  0
 S0K  CONST_23  H7   C18  C14  C17   180.00   0.0  0
 S0K  CONST_24  H5   C17  C14  C18   180.00   0.0  0
 S0K  CONST_25  H6   C19  S20  C18   180.00   0.0  0
 S0K  CONST_26  C2   N5   C10  C14   180.00   0.0  0
 S0K  CONST_27  C10  N5   C2   C6      0.00   0.0  0
 S0K  CONST_28  C10  N5   C2   C1    180.00   0.0  0
 S0K  CONST_29  H16  N5   C2   C6    180.00   0.0  0
 S0K  CONST_30  O15  C10  N5   C2      0.00   0.0  0
 S0K  Var_01    C8   N3   C1   C4    -70.75  30.0  2
 S0K  Var_02    C13  C8   N3   C1   -171.98  30.0  1
 S0K  Var_03    C12  C7   N3   C1    172.21  30.0  1
 S0K  Var_04    O16  C13  C8   N3    -56.55  30.0  1
 S0K  Var_05    O16  C12  C7   N3     56.97  30.0  1
 S0K  Var_06    H14  C13  O16  C12   -63.65  30.0  1
 S0K  Var_07    H12  C12  O16  C13  -179.00  30.0  1
 S0K  Var_08    O15  C10  C14  C17    15.59  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
 S0K  plan-1  C17  0.020
 S0K  plan-1  C19  0.020
 S0K  plan-1  C18  0.020
 S0K  plan-1  C14  0.020
 S0K  plan-1  C10  0.020
 S0K  plan-1  S20  0.020
 S0K  plan-1  H6   0.020
 S0K  plan-1  H7   0.020
 S0K  plan-1  H5   0.020
 S0K  plan-2  C9   0.020
 S0K  plan-2  C11  0.020
 S0K  plan-2  C4   0.020
 S0K  plan-2  C6   0.020
 S0K  plan-2  C1   0.020
 S0K  plan-2  C2   0.020
 S0K  plan-2  N3   0.020
 S0K  plan-2  N5   0.020
 S0K  plan-2  H1   0.020
 S0K  plan-2  H2   0.020
 S0K  plan-2  H3   0.020
 S0K  plan-2  H4   0.020
 S0K  plan-3  C14  0.020
 S0K  plan-3  C2   0.020
 S0K  plan-3  C10  0.020
 S0K  plan-3  N5   0.020
 S0K  plan-3  O15  0.020
 S0K  plan-3  H16  0.020

