# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Jul 21 19:32:41 2021
#   Inital geometry file: a 103 line input string
#   Ligand name: 5-[(3-aminophenyl)amino]-4-phenyl-thiophene-2-carboximidamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: NC(=N)c1sc(Nc2cccc(N)c2)c(c1)c3ccccc3
#
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
 K6T  K6T  5-[(3-aminophenyl)amino]-4-phenyl-thiophene-2-carboximidamide  ligand  38  22  .  2022-03-22  2022-07-25
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_K6T
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
 K6T  C10  C  CR16  0  -0.282  16.7143  20.7357   -4.6480
 K6T  C13  C  CR16  0  -0.264  16.8180  19.9435   -1.9933
 K6T  C17  C  CR16  0  -0.449  20.1899  23.3855   -7.1578
 K6T  C20  C  CR16  0  -0.243  20.1569  22.4320   -9.7439
 K6T  C21  C  CR16  0  -0.311  19.6903  21.6156   -8.7230
 K6T  S01  S  S2    0   0.303  20.4120  18.9955   -7.0916
 K6T  C02  C  CR5   0   0.049  19.3275  19.9890   -6.1764
 K6T  C03  C  CR5   0  -0.005  18.6662  19.2686   -5.2010
 K6T  C04  C  CR15  0  -0.240  19.0677  17.9053   -5.2063
 K6T  C05  C  CR5   0  -0.206  19.9858  17.6017   -6.1616
 K6T  C06  C  C     0   0.352  20.5818  16.3213   -6.5429
 K6T  N07  N  NH2   0  -0.736  20.2957  15.2687   -5.7127
 K6T  N08  N  N     0  -0.786  21.2724  16.2856   -7.6171
 K6T  C09  C  CR6   0   0.051  17.7003  19.8303   -4.2460
 K6T  C11  C  CR16  0  -0.250  15.8008  21.2409   -3.7348
 K6T  C12  C  CR16  0  -0.216  15.8481  20.8482   -2.4041
 K6T  C14  C  CR16  0  -0.282  17.7364  19.4438   -2.9039
 K6T  C16  C  CR6   0   0.405  19.7205  22.0982   -7.4141
 K6T  C18  C  CR6   0   0.248  20.6331  24.2099   -8.1928
 K6T  C19  C  CR16  0  -0.324  20.6244  23.7106   -9.5019
 K6T  N22  N  NH2   0  -0.835  21.0372  25.5010   -7.9360
 K6T  H1   H  HCR6  0   0.269  16.6424  21.0312   -5.6869
 K6T  H2   H  HCR6  0   0.270  16.8650  19.6303   -0.9586
 K6T  H4   H  HCR6  0   0.214  20.1360  22.0624  -10.7611
 K6T  H5   H  HCR6  0   0.213  19.2835  20.6424   -8.9583
 K6T  H6   H  HCR5  0   0.279  18.6308  17.1764   -4.5367
 K6T  H7   H  HNH2  0   0.415  20.1113  15.4741   -4.7449
 K6T  H8   H  HNH2  0   0.428  20.8477  14.4355   -5.8372
 K6T  H9   H  H     0   0.281  21.6629  15.3644   -7.7900
 K6T  H10  H  HCR6  0   0.252  15.0421  21.9366   -4.0690
 K6T  H11  H  HCR6  0   0.239  15.1332  21.2413   -1.6934
 K6T  H12  H  HCR6  0   0.259  18.5000  18.7538   -2.5661
 K6T  H14  H  HCR6  0   0.244  20.9698  24.3288  -10.3213
 K6T  H15  H  HNH2  0   0.376  21.3008  25.7025   -6.9859
 K6T  H16  H  HNH2  0   0.386  21.6781  25.9027   -8.5997
 K6T  N15  N  NH1   0  -0.758  19.2641  21.3448   -6.3382
 K6T  H3   H  HCR6  0   0.236  20.2222  23.7468   -6.1354
 K6T  H13  H  HNH1  0   0.420  19.0196  21.8612   -5.5065

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
 K6T  C20  C19  aromatic  1.383  0.020  1.383
 K6T  C20  C21  aromatic  1.388  0.020  1.388
 K6T  C19  C18  aromatic  1.401  0.020  1.401
 K6T  C21  C16  aromatic  1.395  0.020  1.395
 K6T  C18  N22  single    1.377  0.020  1.377
 K6T  C18  C17  aromatic  1.396  0.020  1.396
 K6T  N08  C06  double    1.278  0.020  1.278
 K6T  C16  C17  aromatic  1.394  0.020  1.394
 K6T  C16  N15  single    1.390  0.020  1.390
 K6T  S01  C05  aromatic  1.729  0.020  1.729
 K6T  S01  C02  aromatic  1.732  0.020  1.732
 K6T  C06  C05  single    1.463  0.020  1.463
 K6T  C06  N07  single    1.371  0.020  1.371
 K6T  N15  C02  single    1.367  0.020  1.367
 K6T  C05  C04  aromatic  1.359  0.020  1.359
 K6T  C02  C03  aromatic  1.381  0.020  1.381
 K6T  C04  C03  aromatic  1.421  0.020  1.421
 K6T  C03  C09  single    1.470  0.020  1.470
 K6T  C10  C09  aromatic  1.398  0.020  1.398
 K6T  C10  C11  aromatic  1.387  0.020  1.387
 K6T  C09  C14  aromatic  1.397  0.020  1.397
 K6T  C11  C12  aromatic  1.388  0.020  1.388
 K6T  C14  C13  aromatic  1.386  0.020  1.386
 K6T  C12  C13  aromatic  1.388  0.020  1.388
 K6T  C10  H1   single    0.930  0.020  1.080
 K6T  C13  H2   single    0.930  0.020  1.080
 K6T  C17  H3   single    0.930  0.020  1.080
 K6T  C20  H4   single    0.930  0.020  1.080
 K6T  C21  H5   single    0.930  0.020  1.080
 K6T  C04  H6   single    0.930  0.020  1.080
 K6T  N07  H7   single    0.890  0.020  1.040
 K6T  N07  H8   single    0.890  0.020  1.040
 K6T  N08  H9   single    0.890  0.020  1.040
 K6T  C11  H10  single    0.930  0.020  1.080
 K6T  C12  H11  single    0.930  0.020  1.080
 K6T  C14  H12  single    0.930  0.020  1.080
 K6T  N15  H13  single    0.860  0.020  1.020
 K6T  C19  H14  single    0.930  0.020  1.080
 K6T  N22  H15  single    0.890  0.020  1.040
 K6T  N22  H16  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
 K6T  H1   C10  C11  119.26  3.000
 K6T  H1   C10  C09  119.98  3.000
 K6T  C11  C10  C09  120.75  3.000
 K6T  H2   C13  C14  119.66  3.000
 K6T  H2   C13  C12  120.13  3.000
 K6T  C14  C13  C12  120.21  3.000
 K6T  H3   C17  C18  119.52  3.000
 K6T  H3   C17  C16  119.40  3.000
 K6T  C18  C17  C16  121.07  3.000
 K6T  H4   C20  C19  119.13  3.000
 K6T  H4   C20  C21  118.94  3.000
 K6T  C19  C20  C21  121.93  3.000
 K6T  H5   C21  C16  121.59  3.000
 K6T  H5   C21  C20  119.74  3.000
 K6T  C16  C21  C20  118.63  3.000
 K6T  C05  S01  C02   91.37  3.000
 K6T  N15  C02  C03  125.36  3.000
 K6T  C03  C02  S01  111.94  3.000
 K6T  N15  C02  S01  122.37  3.000
 K6T  C09  C03  C04  123.69  3.000
 K6T  C09  C03  C02  125.04  3.000
 K6T  C04  C03  C02  111.25  3.000
 K6T  H6   C04  C05  123.87  3.000
 K6T  H6   C04  C03  121.99  3.000
 K6T  C05  C04  C03  114.06  3.000
 K6T  C06  C05  C04  130.83  3.000
 K6T  C04  C05  S01  111.37  3.000
 K6T  C06  C05  S01  117.71  3.000
 K6T  N08  C06  N07  126.91  3.000
 K6T  N07  C06  C05  115.42  3.000
 K6T  N08  C06  C05  117.64  3.000
 K6T  H8   N07  H7   112.83  3.000
 K6T  H8   N07  C06  116.49  3.000
 K6T  H7   N07  C06  117.64  3.000
 K6T  H9   N08  C06  112.12  3.000
 K6T  C14  C09  C03  120.10  3.000
 K6T  C14  C09  C10  118.27  3.000
 K6T  C03  C09  C10  121.62  3.000
 K6T  H10  C11  C12  120.12  3.000
 K6T  H10  C11  C10  119.51  3.000
 K6T  C12  C11  C10  120.37  3.000
 K6T  H11  C12  C11  120.29  3.000
 K6T  H11  C12  C13  120.25  3.000
 K6T  C11  C12  C13  119.46  3.000
 K6T  H12  C14  C09  119.60  3.000
 K6T  H12  C14  C13  119.46  3.000
 K6T  C09  C14  C13  120.94  3.000
 K6T  N15  C16  C21  122.09  3.000
 K6T  N15  C16  C17  117.94  3.000
 K6T  C21  C16  C17  119.95  3.000
 K6T  N22  C18  C19  120.68  3.000
 K6T  N22  C18  C17  120.59  3.000
 K6T  C19  C18  C17  118.71  3.000
 K6T  H14  C19  C18  120.10  3.000
 K6T  H14  C19  C20  120.22  3.000
 K6T  C18  C19  C20  119.68  3.000
 K6T  H16  N22  H15  112.08  3.000
 K6T  H16  N22  C18  115.99  3.000
 K6T  H15  N22  C18  116.15  3.000
 K6T  H13  N15  C16  116.11  3.000
 K6T  H13  N15  C02  114.91  3.000
 K6T  C16  N15  C02  127.87  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
 K6T  CONST_03  C13  C14  C09  C10     0.00   0.0  0
 K6T  CONST_04  C13  C12  C11  C10     0.00   0.0  0
 K6T  CONST_05  C03  C09  C14  C13   180.00   0.0  0
 K6T  CONST_06  C20  C19  C18  C17     0.00   0.0  0
 K6T  CONST_07  C20  C21  C16  C17     0.00   0.0  0
 K6T  CONST_08  C18  C19  C20  C21     0.00   0.0  0
 K6T  CONST_09  C18  C17  C16  C21     0.00   0.0  0
 K6T  CONST_10  C03  C04  C05  S01     0.00   0.0  0
 K6T  CONST_11  C04  C03  C02  S01     0.00   0.0  0
 K6T  CONST_12  C09  C03  C02  S01   180.00   0.0  0
 K6T  CONST_13  C04  C05  S01  C02     0.00   0.0  0
 K6T  CONST_14  C05  C04  C03  C02     0.00   0.0  0
 K6T  CONST_16  C05  S01  C02  C03     0.00   0.0  0
 K6T  CONST_17  C11  C10  C09  C03   180.00   0.0  0
 K6T  CONST_19  C09  C03  C04  C05   180.00   0.0  0
 K6T  CONST_20  C12  C11  C10  C09     0.00   0.0  0
 K6T  CONST_21  C12  C13  C14  C09     0.00   0.0  0
 K6T  CONST_22  C14  C09  C10  C11     0.00   0.0  0
 K6T  CONST_23  C14  C13  C12  C11     0.00   0.0  0
 K6T  CONST_24  C19  C20  C21  C16     0.00   0.0  0
 K6T  CONST_25  C19  C18  C17  C16     0.00   0.0  0
 K6T  CONST_26  N22  C18  C19  C20   180.00   0.0  0
 K6T  CONST_27  N15  C16  C21  C20   180.00   0.0  0
 K6T  CONST_28  C06  C05  S01  C02   180.00   0.0  0
 K6T  CONST_29  C06  C05  C04  C03   180.00   0.0  0
 K6T  CONST_30  N15  C02  C03  C04   180.00   0.0  0
 K6T  CONST_31  N15  C02  S01  C05   180.00   0.0  0
 K6T  CONST_32  N15  C02  C03  C09     0.00   0.0  0
 K6T  CONST_33  C18  C17  C16  N15   180.00   0.0  0
 K6T  CONST_34  N22  C18  C17  C16   180.00   0.0  0
 K6T  CONST_35  H12  C14  C09  C10   180.00   0.0  0
 K6T  CONST_36  H11  C12  C11  C10   180.00   0.0  0
 K6T  CONST_37  H10  C11  C12  C13   180.00   0.0  0
 K6T  CONST_38  H14  C19  C18  C17   180.00   0.0  0
 K6T  CONST_39  H5   C21  C16  C17   180.00   0.0  0
 K6T  CONST_40  H3   C17  C16  C21   180.00   0.0  0
 K6T  CONST_41  H6   C04  C05  S01   180.00   0.0  0
 K6T  CONST_42  H1   C10  C09  C03     0.00   0.0  0
 K6T  CONST_43  H2   C13  C14  C09   180.00   0.0  0
 K6T  CONST_44  H4   C20  C21  C16   180.00   0.0  0
 K6T  CONST_47  H9   N08  C06  C05   180.00   0.0  0
 K6T  CONST_49  H8   N07  C06  C05   180.00   0.0  0
 K6T  Var_01    C02  N15  C16  C17  -147.93  30.0  2
 K6T  Var_02    C16  N15  C02  S01    18.56  30.0  1
 K6T  Var_03    N08  C06  C05  S01    -6.87  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
 K6T  plan-1  S01  0.020
 K6T  plan-1  C02  0.020
 K6T  plan-1  C03  0.020
 K6T  plan-1  C04  0.020
 K6T  plan-1  C05  0.020
 K6T  plan-1  C06  0.020
 K6T  plan-1  C09  0.020
 K6T  plan-1  H6   0.020
 K6T  plan-1  N15  0.020
 K6T  plan-2  C10  0.020
 K6T  plan-2  C13  0.020
 K6T  plan-2  C03  0.020
 K6T  plan-2  C09  0.020
 K6T  plan-2  C11  0.020
 K6T  plan-2  C12  0.020
 K6T  plan-2  C14  0.020
 K6T  plan-2  H1   0.020
 K6T  plan-2  H2   0.020
 K6T  plan-2  H10  0.020
 K6T  plan-2  H11  0.020
 K6T  plan-2  H12  0.020
 K6T  plan-3  C17  0.020
 K6T  plan-3  C20  0.020
 K6T  plan-3  C21  0.020
 K6T  plan-3  C16  0.020
 K6T  plan-3  C18  0.020
 K6T  plan-3  C19  0.020
 K6T  plan-3  N22  0.020
 K6T  plan-3  H4   0.020
 K6T  plan-3  H5   0.020
 K6T  plan-3  H14  0.020
 K6T  plan-3  N15  0.020
 K6T  plan-3  H3   0.020
 K6T  plan-4  C18  0.020
 K6T  plan-4  N22  0.020
 K6T  plan-4  H15  0.020
 K6T  plan-4  H16  0.020
 K6T  plan-5  C05  0.020
 K6T  plan-5  C06  0.020
 K6T  plan-5  N07  0.020
 K6T  plan-5  N08  0.020
 K6T  plan-5  H7   0.020
 K6T  plan-5  H8   0.020
 K6T  plan-5  H9   0.020

