# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon Apr 20 04:59:37 2020
#   Inital geometry file: a 79 line input string
#   Ligand name: 3-(carbamoylamino)-5-phenylthiophene-2-carboxamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: NC(=O)Nc1cc(sc1C(N)=O)c2ccccc2
#
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
 CFK  CFK  3-(carbamoylamino)-5-phenylthiophene-2-carboxamide  ligand  29  18  .  2021-08-07  2021-08-07  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_CFK
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
 CFK  C1    C  CR16  0  -0.260  -5.2236   0.2259   0.0274
 CFK  C2    C  CR16  0  -0.236  -4.6244  -0.9399   0.4859
 CFK  C3    C  CR16  0  -0.314  -3.2439  -1.0649   0.4789
 CFK  C4    C  CR6   0   0.131  -2.4390  -0.0263   0.0054
 CFK  C5    C  CR16  0  -0.312  -3.0510   1.1402  -0.4594
 CFK  C6    C  CR16  0  -0.235  -4.4311   1.2648  -0.4439
 CFK  C7    C  CR5   0  -0.177  -0.9814  -0.1404  -0.0064
 CFK  C8    C  CR15  0  -0.268  -0.0679   0.8708   0.0943
 CFK  C9    C  CR5   0   0.479   1.2781   0.4104   0.0444
 CFK  C10   C  CR5   0  -0.451   1.3549  -0.9674  -0.0972
 CFK  S11   S  S2    0   0.232  -0.2222  -1.6698  -0.1708
 CFK  C12   C  C     0   0.554   2.5866  -1.7533  -0.1785
 CFK  O13   O  O     0  -0.510   3.6895  -1.2067  -0.0804
 CFK  N14   N  NH2   0  -0.823   2.4722  -3.0789  -0.3512
 CFK  N15   N  NH1   0  -0.778   2.4097   1.1846   0.1267
 CFK  C16   C  C     0   0.673   2.4773   2.5533   0.2553
 CFK  O17   O  O     0  -0.511   1.4947   3.2752   0.3279
 CFK  N18   N  NH2   0  -0.843   3.7433   3.0208   0.3250
 CFK  H1    H  HCR6  0   0.263  -6.3012   0.3235   0.0350
 CFK  H2    H  HCR6  0   0.264  -5.2315  -1.7543   0.8586
 CFK  H3    H  HCR6  0   0.258  -2.7946  -1.9721   0.8649
 CFK  H5    H  HCR6  0   0.259  -2.4488   1.9483  -0.8544
 CFK  H6    H  HCR6  0   0.264  -4.8883   2.1735  -0.8125
 CFK  H8    H  HCR5  0   0.288  -0.3470   1.9017   0.2287
 CFK  HN14  H  HNH2  0   0.412   1.6001  -3.5482  -0.5262
 CFK  HN1A  H  HNH2  0   0.411   3.3069  -3.6309  -0.4633
 CFK  HN15  H  HNH1  0   0.418   3.2668   0.6406   0.0858
 CFK  HN18  H  HNH2  0   0.405   4.5405   2.4520   0.0956
 CFK  HN1B  H  HNH2  0   0.407   3.8810   4.0162   0.2888

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
 CFK  C1   C2    aromatic  1.389  0.020  1.389
 CFK  C1   C6    aromatic  1.389  0.020  1.389
 CFK  C2   C3    aromatic  1.386  0.020  1.386
 CFK  C3   C4    aromatic  1.397  0.020  1.397
 CFK  C4   C5    aromatic  1.397  0.020  1.397
 CFK  C4   C7    single    1.462  0.020  1.462
 CFK  C5   C6    aromatic  1.386  0.020  1.386
 CFK  C7   C8    aromatic  1.366  0.020  1.366
 CFK  C7   S11   aromatic  1.715  0.020  1.715
 CFK  C8   C9    aromatic  1.423  0.020  1.423
 CFK  C9   C10   aromatic  1.387  0.020  1.387
 CFK  C9   N15   single    1.374  0.020  1.374
 CFK  C10  S11   aromatic  1.728  0.020  1.728
 CFK  C10  C12   single    1.463  0.020  1.463
 CFK  C12  O13   double    1.235  0.020  1.235
 CFK  C12  N14   single    1.342  0.020  1.342
 CFK  N15  C16   single    1.376  0.020  1.376
 CFK  C16  O17   double    1.221  0.020  1.221
 CFK  C16  N18   single    1.351  0.020  1.351
 CFK  C1   H1    single    0.930  0.020  1.080
 CFK  C2   H2    single    0.930  0.020  1.080
 CFK  C3   H3    single    0.930  0.020  1.080
 CFK  C5   H5    single    0.930  0.020  1.080
 CFK  C6   H6    single    0.930  0.020  1.080
 CFK  C8   H8    single    0.930  0.020  1.080
 CFK  N14  HN14  single    0.860  0.020  1.020
 CFK  N14  HN1A  single    0.860  0.020  1.020
 CFK  N15  HN15  single    0.860  0.020  1.020
 CFK  N18  HN18  single    0.890  0.020  1.040
 CFK  N18  HN1B  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
 CFK  H1    C1   C6    120.21  3.000
 CFK  H1    C1   C2    120.21  3.000
 CFK  C6    C1   C2    119.58  3.000
 CFK  H2    C2   C3    119.52  3.000
 CFK  H2    C2   C1    120.23  3.000
 CFK  C3    C2   C1    120.25  3.000
 CFK  H3    C3   C4    120.30  3.000
 CFK  H3    C3   C2    119.12  3.000
 CFK  C4    C3   C2    120.57  3.000
 CFK  C7    C4   C5    119.95  3.000
 CFK  C7    C4   C3    121.28  3.000
 CFK  C5    C4   C3    118.77  3.000
 CFK  H5    C5   C6    119.40  3.000
 CFK  H5    C5   C4    120.08  3.000
 CFK  C6    C5   C4    120.51  3.000
 CFK  H6    C6   C5    119.51  3.000
 CFK  H6    C6   C1    120.17  3.000
 CFK  C5    C6   C1    120.31  3.000
 CFK  S11   C7   C8    111.78  3.000
 CFK  S11   C7   C4    120.77  3.000
 CFK  C8    C7   C4    127.45  3.000
 CFK  H8    C8   C9    124.01  3.000
 CFK  H8    C8   C7    123.00  3.000
 CFK  C9    C8   C7    112.97  3.000
 CFK  N15   C9   C10   121.36  3.000
 CFK  N15   C9   C8    126.48  3.000
 CFK  C10   C9   C8    112.16  3.000
 CFK  C12   C10  S11   123.20  3.000
 CFK  C12   C10  C9    125.85  3.000
 CFK  S11   C10  C9    110.95  3.000
 CFK  C10   S11  C7     92.15  3.000
 CFK  N14   C12  O13   121.58  3.000
 CFK  N14   C12  C10   117.78  3.000
 CFK  O13   C12  C10   120.64  3.000
 CFK  HN1A  N14  HN14  116.34  3.000
 CFK  HN1A  N14  C12   119.03  3.000
 CFK  HN14  N14  C12   123.87  3.000
 CFK  HN15  N15  C16   119.65  3.000
 CFK  HN15  N15  C9    113.01  3.000
 CFK  C16   N15  C9    127.34  3.000
 CFK  N18   C16  O17   123.11  3.000
 CFK  N18   C16  N15   113.25  3.000
 CFK  O17   C16  N15   123.62  3.000
 CFK  HN1B  N18  HN18  116.31  3.000
 CFK  HN1B  N18  C16   117.95  3.000
 CFK  HN18  N18  C16   122.35  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
 CFK  CONST_01  C4    C3   C2   C1     0.00   0.0  0
 CFK  CONST_02  C4    C5   C6   C1     0.00   0.0  0
 CFK  CONST_03  C5    C6   C1   C2     0.00   0.0  0
 CFK  CONST_04  C5    C4   C3   C2     0.00   0.0  0
 CFK  CONST_05  C7    C4   C3   C2   180.00   0.0  0
 CFK  CONST_06  C6    C1   C2   C3     0.00   0.0  0
 CFK  CONST_07  C6    C5   C4   C3     0.00   0.0  0
 CFK  CONST_10  C9    C8   C7   C4   180.00   0.0  0
 CFK  CONST_11  C10   S11  C7   C4   180.00   0.0  0
 CFK  CONST_14  C7    C4   C5   C6   180.00   0.0  0
 CFK  CONST_15  C10   C9   C8   C7     0.00   0.0  0
 CFK  CONST_16  C9    C10  S11  C7     0.00   0.0  0
 CFK  CONST_17  C10   S11  C7   C8     0.00   0.0  0
 CFK  CONST_18  S11   C10  C9   C8     0.00   0.0  0
 CFK  CONST_19  S11   C7   C8   C9     0.00   0.0  0
 CFK  CONST_20  N15   C9   C8   C7   180.00   0.0  0
 CFK  CONST_21  C12   C10  S11  C7   180.00   0.0  0
 CFK  CONST_22  C12   C10  C9   C8   180.00   0.0  0
 CFK  CONST_23  N15   C9   C10  S11  180.00   0.0  0
 CFK  CONST_24  H3    C3   C2   C1   180.00   0.0  0
 CFK  CONST_25  H5    C5   C6   C1   180.00   0.0  0
 CFK  CONST_26  H6    C6   C1   C2   180.00   0.0  0
 CFK  CONST_27  H1    C1   C2   C3   180.00   0.0  0
 CFK  CONST_28  H2    C2   C3   C4   180.00   0.0  0
 CFK  CONST_29  H8    C8   C7   C4     0.00   0.0  0
 CFK  CONST_30  C16   N15  C9   C8     0.00   0.0  0
 CFK  CONST_31  C16   N15  C9   C10  180.00   0.0  0
 CFK  CONST_32  HN15  N15  C9   C8   180.00   0.0  0
 CFK  CONST_33  O17   C16  N15  C9     0.00   0.0  0
 CFK  CONST_34  N18   C16  N15  C9   180.00   0.0  0
 CFK  CONST_35  HN14  N14  C12  C10    0.00   0.0  0
 CFK  CONST_36  HN1A  N14  C12  C10  180.00   0.0  0
 CFK  CONST_37  HN18  N18  C16  O17  180.00   0.0  0
 CFK  CONST_38  HN1B  N18  C16  O17    0.00   0.0  0
 CFK  Var_01    O13   C12  C10  C9     2.28  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
 CFK  plan-1  C4    0.020
 CFK  plan-1  C7    0.020
 CFK  plan-1  C8    0.020
 CFK  plan-1  C9    0.020
 CFK  plan-1  C10   0.020
 CFK  plan-1  S11   0.020
 CFK  plan-1  C12   0.020
 CFK  plan-1  N15   0.020
 CFK  plan-1  H8    0.020
 CFK  plan-2  C1    0.020
 CFK  plan-2  C2    0.020
 CFK  plan-2  C3    0.020
 CFK  plan-2  C4    0.020
 CFK  plan-2  C5    0.020
 CFK  plan-2  C6    0.020
 CFK  plan-2  C7    0.020
 CFK  plan-2  H1    0.020
 CFK  plan-2  H2    0.020
 CFK  plan-2  H3    0.020
 CFK  plan-2  H5    0.020
 CFK  plan-2  H6    0.020
 CFK  plan-3  C10   0.020
 CFK  plan-3  C12   0.020
 CFK  plan-3  O13   0.020
 CFK  plan-3  N14   0.020
 CFK  plan-3  HN14  0.020
 CFK  plan-3  HN1A  0.020
 CFK  plan-4  C9    0.020
 CFK  plan-4  N15   0.020
 CFK  plan-4  C16   0.020
 CFK  plan-4  O17   0.020
 CFK  plan-4  N18   0.020
 CFK  plan-4  HN15  0.020
 CFK  plan-4  HN18  0.020
 CFK  plan-4  HN1B  0.020

