# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Jul 21 08:48:46 2021
#   Inital geometry file: a 92 line input string
#   Ligand name: ~{N}-[2-(5-carbamimidoylthiophen-3-yl)phenyl]prop-2-enamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: NC(=N)c1scc(c1)c2ccccc2NC(=O)C=C
#
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
 K65  K65  ~{N}-[2-(5-carbamimidoylthiophen-3-yl)phenyl]prop-2-enamide  ligand  32  19  .  2022-03-22  2022-07-25
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_K65
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
 K65  C10  C  CR16  0  -0.239  3.2040  17.3189  -19.3346
 K65  N12  N  NH1   0  -0.734  5.1716  14.0975  -17.5056
 K65  C13  C  C     0   0.486  4.7842  13.3298  -16.4539
 K65  C15  C  C1    0  -0.318  3.4010  13.5210  -15.9532
 K65  S01  S  S2    0   0.260  5.4131  16.3145  -13.5518
 K65  C02  C  CR5   0  -0.203  3.7583  16.7837  -13.6497
 K65  C03  C  CR15  0  -0.209  3.3320  16.7928  -14.9434
 K65  C04  C  CR5   0   0.142  4.3375  16.3995  -15.8698
 K65  C05  C  CR15  0  -0.540  5.5204  16.1218  -15.2412
 K65  C06  C  CR6   0   0.121  4.0991  16.3049  -17.3198
 K65  C07  C  CR6   0   0.241  4.4992  15.1968  -18.0803
 K65  C08  C  CR16  0  -0.277  4.2692  15.1747  -19.4525
 K65  C09  C  CR16  0  -0.266  3.6354  16.2328  -20.0831
 K65  C11  C  CR16  0  -0.323  3.4325  17.3452  -17.9684
 K65  O14  O  O     0  -0.475  5.5432  12.4998  -15.9762
 K65  C16  C  C2    0  -0.462  3.0235  13.0234  -14.7813
 K65  N18  N  NH2   0  -0.827  3.4464  16.5809  -11.2847
 K65  N19  N  N     0  -0.643  1.9569  17.8807  -12.5861
 K65  H1   H  HCR6  0   0.263  2.6994  18.1479  -19.8122
 K65  H2   H  HNH1  0   0.402  6.0783  13.8711  -17.8912
 K65  H3   H  H     0   0.282  2.6946  14.0712  -16.5622
 K65  H4   H  HCR5  0   0.266  2.3164  17.0361  -15.2224
 K65  H5   H  HCR5  0   0.298  6.4559  15.8219  -15.6873
 K65  H6   H  HCR6  0   0.271  4.5858  14.3107  -20.0231
 K65  H7   H  HCR6  0   0.264  3.4678  16.2007  -21.1514
 K65  H8   H  HCR6  0   0.260  3.1116  18.2039  -17.3920
 K65  H9   H  H     0   0.257  2.0139  13.1579  -14.4190
 K65  H10  H  H     0   0.256  3.7058  12.4779  -14.1429
 K65  H11  H  HNH2  0   0.395  2.8720  16.6967  -10.4640
 K65  H12  H  HNH2  0   0.393  3.8948  15.6789  -11.3221
 K65  H13  H  H     0   0.328  1.4615  17.9897  -11.7053
 K65  C17  C  C     0   0.333  2.9660  17.1109  -12.4519

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
 K65  C09  C08  aromatic  1.385  0.020  1.385
 K65  C09  C10  aromatic  1.388  0.020  1.388
 K65  C08  C07  aromatic  1.391  0.020  1.391
 K65  C10  C11  aromatic  1.385  0.020  1.385
 K65  C07  N12  single    1.411  0.020  1.411
 K65  C07  C06  aromatic  1.402  0.020  1.402
 K65  C11  C06  aromatic  1.395  0.020  1.395
 K65  N12  C13  single    1.359  0.020  1.359
 K65  C06  C04  single    1.473  0.020  1.473
 K65  O14  C13  double    1.222  0.020  1.222
 K65  C13  C15  single    1.483  0.020  1.483
 K65  C15  C16  double    1.328  0.020  1.328
 K65  C04  C05  aromatic  1.368  0.020  1.368
 K65  C04  C03  aromatic  1.423  0.020  1.423
 K65  C05  S01  aromatic  1.704  0.020  1.704
 K65  C03  C02  aromatic  1.362  0.020  1.362
 K65  C02  S01  aromatic  1.723  0.020  1.723
 K65  C02  C17  single    1.473  0.020  1.473
 K65  C17  N19  double    1.276  0.020  1.276
 K65  C17  N18  single    1.369  0.020  1.369
 K65  C10  H1   single    0.930  0.020  1.080
 K65  N12  H2   single    0.860  0.020  1.020
 K65  C15  H3   single    0.930  0.020  1.080
 K65  C03  H4   single    0.930  0.020  1.080
 K65  C05  H5   single    0.930  0.020  1.080
 K65  C08  H6   single    0.930  0.020  1.080
 K65  C09  H7   single    0.930  0.020  1.080
 K65  C11  H8   single    0.930  0.020  1.080
 K65  C16  H9   single    0.930  0.020  1.080
 K65  C16  H10  single    0.930  0.020  1.080
 K65  N18  H11  single    0.890  0.020  1.040
 K65  N18  H12  single    0.890  0.020  1.040
 K65  N19  H13  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
 K65  H1   C10  C11  119.86  3.000
 K65  H1   C10  C09  120.44  3.000
 K65  C11  C10  C09  119.71  3.000
 K65  H2   N12  C07  116.52  3.000
 K65  H2   N12  C13  115.12  3.000
 K65  C07  N12  C13  128.29  3.000
 K65  O14  C13  C15  122.33  3.000
 K65  C15  C13  N12  117.03  3.000
 K65  O14  C13  N12  120.62  3.000
 K65  H3   C15  C16  120.08  3.000
 K65  H3   C15  C13  118.94  3.000
 K65  C16  C15  C13  120.97  3.000
 K65  C05  S01  C02   92.01  3.000
 K65  C03  C02  S01  110.88  3.000
 K65  S01  C02  C17  122.07  3.000
 K65  C03  C02  C17  127.05  3.000
 K65  H4   C03  C04  123.93  3.000
 K65  H4   C03  C02  122.73  3.000
 K65  C04  C03  C02  113.29  3.000
 K65  C06  C04  C05  125.40  3.000
 K65  C05  C04  C03  111.60  3.000
 K65  C06  C04  C03  122.99  3.000
 K65  H5   C05  C04  128.04  3.000
 K65  H5   C05  S01  119.74  3.000
 K65  C04  C05  S01  112.22  3.000
 K65  C11  C06  C07  118.25  3.000
 K65  C11  C06  C04  119.15  3.000
 K65  C07  C06  C04  122.59  3.000
 K65  C08  C07  C06  120.01  3.000
 K65  C06  C07  N12  122.06  3.000
 K65  C08  C07  N12  117.91  3.000
 K65  H6   C08  C09  120.23  3.000
 K65  H6   C08  C07  118.95  3.000
 K65  C09  C08  C07  120.82  3.000
 K65  H7   C09  C08  119.85  3.000
 K65  H7   C09  C10  120.52  3.000
 K65  C08  C09  C10  119.63  3.000
 K65  H8   C11  C06  119.04  3.000
 K65  H8   C11  C10  119.41  3.000
 K65  C06  C11  C10  121.53  3.000
 K65  H10  C16  H9   117.00  3.000
 K65  H10  C16  C15  122.02  3.000
 K65  H9   C16  C15  120.97  3.000
 K65  H12  N18  H11  112.73  3.000
 K65  H12  N18  C17  118.09  3.000
 K65  H11  N18  C17  116.72  3.000
 K65  H13  N19  C17  111.03  3.000
 K65  N19  C17  N18  126.92  3.000
 K65  N18  C17  C02  114.75  3.000
 K65  N19  C17  C02  118.27  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
 K65  CONST_01  C07  C08  C09  C10     0.00   0.0  0
 K65  CONST_02  C07  C06  C11  C10     0.00   0.0  0
 K65  CONST_03  C04  C06  C11  C10   180.00   0.0  0
 K65  CONST_04  C06  C04  C05  S01   180.00   0.0  0
 K65  CONST_05  C03  C04  C05  S01     0.00   0.0  0
 K65  CONST_06  C04  C03  C02  S01     0.00   0.0  0
 K65  CONST_07  C06  C04  C03  C02   180.00   0.0  0
 K65  CONST_08  C05  C04  C03  C02     0.00   0.0  0
 K65  CONST_09  C04  C05  S01  C02     0.00   0.0  0
 K65  CONST_12  C05  S01  C02  C03     0.00   0.0  0
 K65  CONST_13  C08  C07  C06  C04   180.00   0.0  0
 K65  CONST_16  C09  C08  C07  C06     0.00   0.0  0
 K65  CONST_17  C09  C10  C11  C06     0.00   0.0  0
 K65  CONST_18  C11  C10  C09  C08     0.00   0.0  0
 K65  CONST_19  C11  C06  C07  C08     0.00   0.0  0
 K65  CONST_20  C09  C08  C07  N12   180.00   0.0  0
 K65  CONST_21  C11  C06  C07  N12   180.00   0.0  0
 K65  CONST_22  C04  C06  C07  N12     0.00   0.0  0
 K65  CONST_23  C04  C03  C02  C17   180.00   0.0  0
 K65  CONST_24  C05  S01  C02  C17   180.00   0.0  0
 K65  CONST_25  H6   C08  C09  C10   180.00   0.0  0
 K65  CONST_26  H4   C03  C02  S01   180.00   0.0  0
 K65  CONST_27  H5   C05  S01  C02   180.00   0.0  0
 K65  CONST_28  H8   C11  C06  C04     0.00   0.0  0
 K65  CONST_29  H1   C10  C11  C06   180.00   0.0  0
 K65  CONST_30  H7   C09  C08  C07   180.00   0.0  0
 K65  CONST_34  C07  N12  C13  C15     0.00   0.0  0
 K65  CONST_35  O14  C13  N12  C07   180.00   0.0  0
 K65  CONST_36  H13  N19  C17  C02   180.00   0.0  0
 K65  CONST_37  H11  N18  C17  C02   180.00   0.0  0
 K65  Var_01    N19  C17  C02  S01   155.33  30.0  2
 K65  Var_02    C16  C15  C13  N12  -166.34  30.0  2
 K65  Var_03    H9   C16  C15  C13  -179.65   0.0  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
 K65  plan-1  S01  0.020
 K65  plan-1  C02  0.020
 K65  plan-1  C03  0.020
 K65  plan-1  C04  0.020
 K65  plan-1  C05  0.020
 K65  plan-1  C06  0.020
 K65  plan-1  H4   0.020
 K65  plan-1  H5   0.020
 K65  plan-1  C17  0.020
 K65  plan-2  C10  0.020
 K65  plan-2  N12  0.020
 K65  plan-2  C04  0.020
 K65  plan-2  C06  0.020
 K65  plan-2  C07  0.020
 K65  plan-2  C08  0.020
 K65  plan-2  C09  0.020
 K65  plan-2  C11  0.020
 K65  plan-2  H1   0.020
 K65  plan-2  H6   0.020
 K65  plan-2  H7   0.020
 K65  plan-2  H8   0.020
 K65  plan-3  N12  0.020
 K65  plan-3  C13  0.020
 K65  plan-3  C15  0.020
 K65  plan-3  C07  0.020
 K65  plan-3  O14  0.020
 K65  plan-3  H2   0.020
 K65  plan-4  C02  0.020
 K65  plan-4  N18  0.020
 K65  plan-4  N19  0.020
 K65  plan-4  H11  0.020
 K65  plan-4  H12  0.020
 K65  plan-4  H13  0.020
 K65  plan-4  C17  0.020
 K65  plan-5  C13  0.020
 K65  plan-5  C15  0.020
 K65  plan-5  C16  0.020
 K65  plan-5  H3   0.020
 K65  plan-5  H9   0.020
 K65  plan-5  H10  0.020

