# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Mar  8 15:48:01 2022
#   Inital geometry file: a 102 line input string
#   Ligand name: 6-carbamimidoyl-N-phenylnaphthalene-2-carboxamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: NC(=N)c1ccc2cc(ccc2c1)C(=O)Nc3ccccc3
#
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
 675  675  6-carbamimidoyl-N-phenylnaphthalene-2-carboxamide  ligand  37  22  .  2022-03-10  2023-02-02
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_675
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
 675  N18   N  N     0  -0.638  -1.2972   0.8405   6.4960
 675  C17   C  C     0   0.334  -0.4257   0.0461   6.0041
 675  N19   N  NH2   0  -0.803   0.2334  -0.8422   6.7986
 675  C12   C  CR6   0   0.009  -0.0081   0.0311   4.5727
 675  C11   C  CR16  0  -0.278   1.3433  -0.2010   4.2165
 675  C10   C  CR16  0  -0.295   1.7301  -0.1889   2.9066
 675  C2    C  CR66  0   0.137   0.7878   0.0394   1.8769
 675  C1    C  CR16  0  -0.333   1.1596   0.0562   0.5166
 675  C6    C  CR6   0  -0.043   0.2257   0.2574  -0.4691
 675  C5    C  CR16  0  -0.296  -1.1273   0.4807  -0.1135
 675  C4    C  CR16  0  -0.296  -1.5100   0.4846   1.1974
 675  C3    C  CR66  0   0.136  -0.5678   0.2603   2.2272
 675  C13   C  CR16  0  -0.359  -0.9374   0.2566   3.5889
 675  C23   C  C     0   0.534   0.6986   0.2679  -1.8873
 675  O36   O  O     0  -0.459   1.8440   0.5777  -2.1671
 675  N24   N  NH1   0  -0.760  -0.2319  -0.1028  -2.8011
 675  C25   C  CR6   0   0.380  -0.1335  -0.1489  -4.1965
 675  C30   C  CR16  0  -0.316   0.9830   0.2608  -4.9271
 675  C29   C  CR16  0  -0.244   0.9600   0.1816  -6.3140
 675  C28   C  CR16  0  -0.272  -0.1499  -0.2981  -6.9927
 675  C27   C  CR16  0  -0.243  -1.2594  -0.7053  -6.2626
 675  C26   C  CR16  0  -0.355  -1.2525  -0.6318  -4.8809
 675  H18   H  H     0   0.334  -1.6131   1.5039   5.7983
 675  H191  H  HNH2  0   0.386  -0.1169  -0.9472   7.7376
 675  H192  H  HNH2  0   0.395   0.5749  -1.6945   6.3867
 675  H11   H  HCR6  0   0.268   2.0811  -0.3674   4.9904
 675  H10   H  HCR6  0   0.265   2.7682  -0.3531   2.6456
 675  H1    H  HCR6  0   0.264   2.1988  -0.1056   0.2581
 675  H5    H  HCR6  0   0.265  -1.8733   0.6855  -0.8707
 675  H4    H  HCR6  0   0.267  -2.5441   0.6716   1.4580
 675  H13   H  HCR6  0   0.267  -1.9786   0.4171   3.8439
 675  H24   H  HNH1  0   0.423  -1.1075  -0.4491  -2.4396
 675  H30   H  HCR6  0   0.281   1.8631   0.6382  -4.4349
 675  H29   H  HCR6  0   0.259   1.8332   0.5049  -6.8660
 675  H28   H  HCR6  0   0.256  -0.1524  -0.3538  -8.0730
 675  H27   H  HCR6  0   0.261  -2.1388  -1.0829  -6.7675
 675  H26   H  HCR6  0   0.271  -2.1253  -0.9519  -4.3239

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
 675  N18  C17   double    1.278  0.020  1.278
 675  N18  H18   single    0.890  0.020  1.040
 675  C17  N19   single    1.362  0.020  1.362
 675  C17  C12   single    1.491  0.020  1.491
 675  N19  H191  single    0.890  0.020  1.040
 675  N19  H192  single    0.890  0.020  1.040
 675  C12  C11   aromatic  1.417  0.020  1.417
 675  C12  C13   aromatic  1.372  0.020  1.372
 675  C11  C10   aromatic  1.366  0.020  1.366
 675  C11  H11   single    0.930  0.020  1.080
 675  C10  C2    aromatic  1.414  0.020  1.414
 675  C10  H10   single    0.930  0.020  1.080
 675  C2   C1    aromatic  1.410  0.020  1.410
 675  C2   C3    aromatic  1.417  0.020  1.417
 675  C1   C6    aromatic  1.373  0.020  1.373
 675  C1   H1    single    0.930  0.020  1.080
 675  C6   C5    aromatic  1.417  0.020  1.417
 675  C6   C23   single    1.495  0.020  1.495
 675  C5   C4    aromatic  1.366  0.020  1.366
 675  C5   H5    single    0.930  0.020  1.080
 675  C4   C3    aromatic  1.414  0.020  1.414
 675  C4   H4    single    0.930  0.020  1.080
 675  C3   C13   aromatic  1.411  0.020  1.411
 675  C13  H13   single    0.930  0.020  1.080
 675  C23  O36   double    1.219  0.020  1.219
 675  C23  N24   single    1.356  0.020  1.356
 675  N24  C25   single    1.400  0.020  1.400
 675  N24  H24   single    0.860  0.020  1.020
 675  C25  C30   aromatic  1.396  0.020  1.396
 675  C25  C26   aromatic  1.398  0.020  1.398
 675  C30  C29   aromatic  1.389  0.020  1.389
 675  C30  H30   single    0.930  0.020  1.080
 675  C29  C28   aromatic  1.387  0.020  1.387
 675  C29  H29   single    0.930  0.020  1.080
 675  C28  C27   aromatic  1.389  0.020  1.389
 675  C28  H28   single    0.930  0.020  1.080
 675  C27  C26   aromatic  1.384  0.020  1.384
 675  C27  H27   single    0.930  0.020  1.080
 675  C26  H26   single    0.930  0.020  1.080

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
 675  H18   N18  C17   110.77  3.000
 675  C12   C17  N19   114.70  3.000
 675  C12   C17  N18   124.53  3.000
 675  N19   C17  N18   120.73  3.000
 675  H192  N19  H191  114.28  3.000
 675  H192  N19  C17   118.55  3.000
 675  H191  N19  C17   116.32  3.000
 675  C13   C12  C11   119.52  3.000
 675  C13   C12  C17   119.80  3.000
 675  C11   C12  C17   120.68  3.000
 675  H11   C11  C10   119.62  3.000
 675  H11   C11  C12   119.72  3.000
 675  C10   C11  C12   120.65  3.000
 675  H10   C10  C2    119.19  3.000
 675  H10   C10  C11   120.08  3.000
 675  C2    C10  C11   120.73  3.000
 675  C3    C2   C1    119.25  3.000
 675  C3    C2   C10   118.84  3.000
 675  C1    C2   C10   121.90  3.000
 675  H1    C1   C6    120.22  3.000
 675  H1    C1   C2    118.78  3.000
 675  C6    C1   C2    121.00  3.000
 675  C23   C6   C5    122.62  3.000
 675  C23   C6   C1    117.84  3.000
 675  C5    C6   C1    119.52  3.000
 675  H5    C5   C4    118.54  3.000
 675  H5    C5   C6    120.83  3.000
 675  C4    C5   C6    120.60  3.000
 675  H4    C4   C3    119.25  3.000
 675  H4    C4   C5    119.95  3.000
 675  C3    C4   C5    120.80  3.000
 675  C13   C3   C4    121.93  3.000
 675  C13   C3   C2    119.25  3.000
 675  C4    C3   C2    118.83  3.000
 675  H13   C13  C3    118.57  3.000
 675  H13   C13  C12   120.42  3.000
 675  C3    C13  C12   121.00  3.000
 675  N24   C23  O36   124.03  3.000
 675  N24   C23  C6    114.86  3.000
 675  O36   C23  C6    121.11  3.000
 675  H24   N24  C25   114.02  3.000
 675  H24   N24  C23   116.62  3.000
 675  C25   N24  C23   129.25  3.000
 675  C26   C25  C30   119.04  3.000
 675  C26   C25  N24   116.31  3.000
 675  C30   C25  N24   124.64  3.000
 675  H30   C30  C29   119.33  3.000
 675  H30   C30  C25   121.16  3.000
 675  C29   C30  C25   119.51  3.000
 675  H29   C29  C28   119.96  3.000
 675  H29   C29  C30   118.60  3.000
 675  C28   C29  C30   121.44  3.000
 675  H28   C28  C27   120.53  3.000
 675  H28   C28  C29   120.56  3.000
 675  C27   C28  C29   118.92  3.000
 675  H27   C27  C26   119.24  3.000
 675  H27   C27  C28   120.41  3.000
 675  C26   C27  C28   120.35  3.000
 675  H26   C26  C27   119.57  3.000
 675  H26   C26  C25   119.67  3.000
 675  C27   C26  C25   120.75  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
 675  CONST_01  C2    C10  C11  C12    0.00   0.0  0
 675  CONST_02  C2    C3   C13  C12    0.00   0.0  0
 675  CONST_03  C4    C3   C13  C12  180.00   0.0  0
 675  CONST_04  C3    C13  C12  C11    0.00   0.0  0
 675  CONST_05  C1    C2   C10  C11  180.00   0.0  0
 675  CONST_06  C3    C2   C10  C11    0.00   0.0  0
 675  CONST_07  C13   C12  C11  C10    0.00   0.0  0
 675  CONST_08  C6    C1   C2   C10  180.00   0.0  0
 675  CONST_09  C4    C3   C2   C10  180.00   0.0  0
 675  CONST_10  C13   C3   C2   C10    0.00   0.0  0
 675  CONST_11  C5    C6   C1   C2     0.00   0.0  0
 675  CONST_12  C5    C4   C3   C2     0.00   0.0  0
 675  CONST_13  C4    C3   C2   C1     0.00   0.0  0
 675  CONST_14  C13   C3   C2   C1   180.00   0.0  0
 675  CONST_15  C4    C5   C6   C1     0.00   0.0  0
 675  CONST_16  C3    C2   C1   C6     0.00   0.0  0
 675  CONST_17  C3    C4   C5   C6     0.00   0.0  0
 675  CONST_18  C13   C3   C4   C5   180.00   0.0  0
 675  CONST_19  C28   C29  C30  C25    0.00   0.0  0
 675  CONST_20  C28   C27  C26  C25    0.00   0.0  0
 675  CONST_21  C27   C26  C25  C30    0.00   0.0  0
 675  CONST_22  C27   C28  C29  C30    0.00   0.0  0
 675  CONST_23  C26   C25  C30  C29    0.00   0.0  0
 675  CONST_24  C26   C27  C28  C29    0.00   0.0  0
 675  CONST_25  C10   C11  C12  C17  180.00   0.0  0
 675  CONST_26  C3    C13  C12  C17  180.00   0.0  0
 675  CONST_27  C23   C6   C1   C2   180.00   0.0  0
 675  CONST_28  C23   C6   C5   C4   180.00   0.0  0
 675  CONST_29  C29   C30  C25  N24  180.00   0.0  0
 675  CONST_30  C27   C26  C25  N24  180.00   0.0  0
 675  CONST_31  H10   C10  C11  C12  180.00   0.0  0
 675  CONST_32  H13   C13  C12  C11  180.00   0.0  0
 675  CONST_33  H1    C1   C2   C10    0.00   0.0  0
 675  CONST_34  H11   C11  C10  C2   180.00   0.0  0
 675  CONST_35  H4    C4   C3   C2   180.00   0.0  0
 675  CONST_36  H5    C5   C6   C1   180.00   0.0  0
 675  CONST_37  H29   C29  C30  C25  180.00   0.0  0
 675  CONST_38  H27   C27  C26  C25  180.00   0.0  0
 675  CONST_39  H26   C26  C25  C30  180.00   0.0  0
 675  CONST_40  H28   C28  C29  C30  180.00   0.0  0
 675  CONST_41  H30   C30  C29  C28  180.00   0.0  0
 675  CONST_42  C25   N24  C23  C6   180.00   0.0  0
 675  CONST_43  C30   C25  N24  C23    0.00   0.0  0
 675  CONST_44  C26   C25  N24  C23  180.00   0.0  0
 675  CONST_45  H24   N24  C25  C30  180.00   0.0  0
 675  CONST_46  C25   N24  C23  O36    0.00   0.0  0
 675  CONST_47  H18   N18  C17  C12    0.00   0.0  0
 675  CONST_48  H191  N19  C17  C12  180.00   0.0  0
 675  Var_01    C11   C12  C17  N18  142.23  30.0  2
 675  Var_02    O36   C23  C6   C1   -26.33  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
 675  plan-1  N24   0.020
 675  plan-1  C25   0.020
 675  plan-1  C30   0.020
 675  plan-1  C29   0.020
 675  plan-1  C28   0.020
 675  plan-1  C27   0.020
 675  plan-1  C26   0.020
 675  plan-1  H30   0.020
 675  plan-1  H29   0.020
 675  plan-1  H28   0.020
 675  plan-1  H27   0.020
 675  plan-1  H26   0.020
 675  plan-2  C17   0.020
 675  plan-2  C12   0.020
 675  plan-2  C11   0.020
 675  plan-2  C10   0.020
 675  plan-2  C2    0.020
 675  plan-2  C1    0.020
 675  plan-2  C6    0.020
 675  plan-2  C5    0.020
 675  plan-2  C4    0.020
 675  plan-2  C3    0.020
 675  plan-2  C13   0.020
 675  plan-2  C23   0.020
 675  plan-2  H11   0.020
 675  plan-2  H10   0.020
 675  plan-2  H1    0.020
 675  plan-2  H5    0.020
 675  plan-2  H4    0.020
 675  plan-2  H13   0.020
 675  plan-3  C6    0.020
 675  plan-3  C23   0.020
 675  plan-3  O36   0.020
 675  plan-3  N24   0.020
 675  plan-3  C25   0.020
 675  plan-3  H24   0.020
 675  plan-4  N18   0.020
 675  plan-4  C17   0.020
 675  plan-4  N19   0.020
 675  plan-4  C12   0.020
 675  plan-4  H18   0.020
 675  plan-4  H191  0.020
 675  plan-4  H192  0.020

