# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Mar 21 08:50:51 2020
#   Inital geometry file: a 90 line input string
#   Ligand name: N-(4-carbamimidoylphenyl)-2-hydroxybenzamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: NC(=N)c1ccc(NC(=O)c2ccccc2O)cc1
#
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
 135  135  N-(4-carbamimidoylphenyl)-2-hydroxybenzamide  ligand  32  19  .  2021-08-03  2022-09-22
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_135
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
 135  C1    C  CR6   0  -0.005  -0.0427  -0.0104   3.7147
 135  C2    C  CR16  0  -0.281   0.9941   0.4749   2.9243
 135  C3    C  CR16  0  -0.294   0.8997   0.5276   1.5433
 135  C4    C  CR6   0   0.383  -0.2599   0.0718   0.9139
 135  C5    C  CR16  0  -0.346  -1.3096  -0.4075   1.7013
 135  C6    C  CR16  0  -0.267  -1.2052  -0.4417   3.0782
 135  C7    C  C     0   0.329   0.1114  -0.0811   5.1930
 135  N1    N  NH2   0  -0.805  -1.0433   0.0798   5.9002
 135  N2    N  N     0  -0.641   1.2128  -0.3189   5.7972
 135  N3    N  NH1   0  -0.769  -0.4719   0.0720  -0.4676
 135  C8    C  C     0   0.623   0.4211   0.2500  -1.4648
 135  O8    O  O     0  -0.517   1.6167   0.4592  -1.2420
 135  C9    C  CR6   0  -0.197  -0.0840   0.1667  -2.8543
 135  C10   C  CR16  0  -0.297  -1.4463   0.1144  -3.1779
 135  C11   C  CR16  0  -0.267  -1.8771   0.0240  -4.4843
 135  C12   C  CR16  0  -0.235  -0.9346  -0.0180  -5.5103
 135  C13   C  CR16  0  -0.339   0.4136   0.0451  -5.2274
 135  C14   C  CR6   0   0.367   0.8577   0.1510  -3.9061
 135  O14   O  OH1   0  -0.629   2.1713   0.2283  -3.7027
 135  H2    H  HCR6  0   0.265   1.8999   0.8450   3.3880
 135  H3    H  HCR6  0   0.286   1.7255   0.9279   0.9803
 135  H5    H  HCR6  0   0.279  -2.2166  -0.7666   1.2297
 135  H6    H  HCR6  0   0.268  -2.0344  -0.8345   3.6523
 135  HH11  H  HNH2  0   0.384  -0.9420   0.1534   6.9001
 135  HH12  H  HNH2  0   0.392  -1.7595   0.6727   5.5152
 135  HH21  H  H     0   0.332   1.9500  -0.5220   5.1324
 135  HN3   H  HNH1  0   0.434  -1.4045  -0.1983  -0.7351
 135  H10   H  HCR6  0   0.262  -2.2029   0.1610  -2.4053
 135  H11   H  HCR6  0   0.265  -2.9348  -0.0101  -4.7044
 135  H12   H  HCR6  0   0.269  -1.2579  -0.0938  -6.5405
 135  H13   H  HCR6  0   0.271   1.1471   0.0225  -6.0231
 135  H14   H  HOH1  0   0.480   2.3085   0.3516  -2.7335

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
 135  C1   C2    aromatic  1.391  0.020  1.391
 135  C1   C6    aromatic  1.394  0.020  1.394
 135  C1   C7    single    1.488  0.020  1.488
 135  C2   C3    aromatic  1.385  0.020  1.385
 135  C2   H2    single    0.930  0.020  1.080
 135  C3   C4    aromatic  1.396  0.020  1.396
 135  C3   H3    single    0.930  0.020  1.080
 135  C4   C5    aromatic  1.397  0.020  1.397
 135  C4   N3    single    1.398  0.020  1.398
 135  C5   C6    aromatic  1.381  0.020  1.381
 135  C5   H5    single    0.930  0.020  1.080
 135  C6   H6    single    0.930  0.020  1.080
 135  C7   N1    single    1.364  0.020  1.364
 135  C7   N2    double    1.279  0.020  1.279
 135  N1   HH11  single    0.890  0.020  1.040
 135  N1   HH12  single    0.890  0.020  1.040
 135  N2   HH21  single    0.890  0.020  1.040
 135  N3   C8    single    1.350  0.020  1.350
 135  N3   HN3   single    0.860  0.020  1.020
 135  C8   O8    double    1.234  0.020  1.234
 135  C8   C9    single    1.481  0.020  1.481
 135  C9   C10   aromatic  1.401  0.020  1.401
 135  C9   C14   aromatic  1.412  0.020  1.412
 135  C10  C11   aromatic  1.379  0.020  1.379
 135  C10  H10   single    0.930  0.020  1.080
 135  C11  C12   aromatic  1.394  0.020  1.394
 135  C11  H11   single    0.930  0.020  1.080
 135  C12  C13   aromatic  1.379  0.020  1.379
 135  C12  H12   single    0.930  0.020  1.080
 135  C13  C14   aromatic  1.398  0.020  1.398
 135  C13  H13   single    0.930  0.020  1.080
 135  C14  O14   single    1.332  0.020  1.332
 135  O14  H14   single    0.850  0.020  0.980

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
 135  C7    C1   C6    121.69  3.000
 135  C7    C1   C2    120.26  3.000
 135  C6    C1   C2    118.04  3.000
 135  H2    C2   C3    118.10  3.000
 135  H2    C2   C1    119.95  3.000
 135  C3    C2   C1    121.94  3.000
 135  H3    C3   C4    121.53  3.000
 135  H3    C3   C2    118.89  3.000
 135  C4    C3   C2    119.58  3.000
 135  N3    C4   C5    116.31  3.000
 135  N3    C4   C3    124.86  3.000
 135  C5    C4   C3    118.82  3.000
 135  H5    C5   C6    119.27  3.000
 135  H5    C5   C4    119.83  3.000
 135  C6    C5   C4    120.91  3.000
 135  H6    C6   C5    118.68  3.000
 135  H6    C6   C1    120.60  3.000
 135  C5    C6   C1    120.70  3.000
 135  N2    C7   N1    120.42  3.000
 135  N2    C7   C1    124.58  3.000
 135  N1    C7   C1    114.96  3.000
 135  HH12  N1   HH11  114.09  3.000
 135  HH12  N1   C7    118.28  3.000
 135  HH11  N1   C7    115.98  3.000
 135  HH21  N2   C7    110.73  3.000
 135  HN3   N3   C8    116.84  3.000
 135  HN3   N3   C4    113.76  3.000
 135  C8    N3   C4    129.03  3.000
 135  C9    C8   O8    120.63  3.000
 135  C9    C8   N3    117.38  3.000
 135  O8    C8   N3    121.99  3.000
 135  C14   C9   C10   118.42  3.000
 135  C14   C9   C8    118.18  3.000
 135  C10   C9   C8    123.40  3.000
 135  H10   C10  C11   117.44  3.000
 135  H10   C10  C9    120.88  3.000
 135  C11   C10  C9    121.68  3.000
 135  H11   C11  C12   120.72  3.000
 135  H11   C11  C10   120.05  3.000
 135  C12   C11  C10   119.23  3.000
 135  H12   C12  C13   119.38  3.000
 135  H12   C12  C11   120.05  3.000
 135  C13   C12  C11   120.57  3.000
 135  H13   C13  C14   118.76  3.000
 135  H13   C13  C12   120.71  3.000
 135  C14   C13  C12   120.53  3.000
 135  O14   C14  C13   117.53  3.000
 135  O14   C14  C9    122.92  3.000
 135  C13   C14  C9    119.54  3.000
 135  H14   O14  C14   107.13  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
 135  CONST_01  C4    C3   C2   C1     0.00   0.0  0
 135  CONST_02  C4    C5   C6   C1     0.00   0.0  0
 135  CONST_03  C5    C6   C1   C2     0.00   0.0  0
 135  CONST_04  C5    C4   C3   C2     0.00   0.0  0
 135  CONST_05  C6    C1   C2   C3     0.00   0.0  0
 135  CONST_06  C6    C5   C4   C3     0.00   0.0  0
 135  CONST_07  C12   C11  C10  C9     0.00   0.0  0
 135  CONST_08  C12   C13  C14  C9     0.00   0.0  0
 135  CONST_09  C13   C14  C9   C10    0.00   0.0  0
 135  CONST_10  C13   C12  C11  C10    0.00   0.0  0
 135  CONST_11  C14   C9   C10  C11    0.00   0.0  0
 135  CONST_12  C14   C13  C12  C11    0.00   0.0  0
 135  CONST_13  N3    C4   C3   C2   180.00   0.0  0
 135  CONST_14  C7    C1   C2   C3   180.00   0.0  0
 135  CONST_15  C7    C1   C6   C5   180.00   0.0  0
 135  CONST_16  N3    C4   C5   C6   180.00   0.0  0
 135  CONST_17  C11   C10  C9   C8   180.00   0.0  0
 135  CONST_18  C13   C14  C9   C8   180.00   0.0  0
 135  CONST_19  O14   C14  C9   C10  180.00   0.0  0
 135  CONST_20  O14   C14  C13  C12  180.00   0.0  0
 135  CONST_21  H3    C3   C2   C1   180.00   0.0  0
 135  CONST_22  H5    C5   C6   C1   180.00   0.0  0
 135  CONST_23  H6    C6   C1   C2   180.00   0.0  0
 135  CONST_24  H2    C2   C3   C4   180.00   0.0  0
 135  CONST_25  H11   C11  C10  C9   180.00   0.0  0
 135  CONST_26  H13   C13  C14  C9   180.00   0.0  0
 135  CONST_27  H12   C12  C11  C10  180.00   0.0  0
 135  CONST_28  H10   C10  C11  C12  180.00   0.0  0
 135  CONST_29  C9    C8   N3   C4   180.00   0.0  0
 135  CONST_30  C8    N3   C4   C3     0.00   0.0  0
 135  CONST_31  C8    N3   C4   C5   180.00   0.0  0
 135  CONST_32  HN3   N3   C4   C3   180.00   0.0  0
 135  CONST_33  O8    C8   N3   C4     0.00   0.0  0
 135  CONST_34  HH11  N1   C7   C1   180.00   0.0  0
 135  CONST_36  HH21  N2   C7   C1     0.00   0.0  0
 135  Var_01    N1    C7   C1   C2   149.11  30.0  2
 135  Var_02    C10   C9   C8   N3     9.81  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
 135  plan-1  C1    0.020
 135  plan-1  C2    0.020
 135  plan-1  C3    0.020
 135  plan-1  C4    0.020
 135  plan-1  C5    0.020
 135  plan-1  C6    0.020
 135  plan-1  C7    0.020
 135  plan-1  N3    0.020
 135  plan-1  H2    0.020
 135  plan-1  H3    0.020
 135  plan-1  H5    0.020
 135  plan-1  H6    0.020
 135  plan-2  C8    0.020
 135  plan-2  C9    0.020
 135  plan-2  C10   0.020
 135  plan-2  C11   0.020
 135  plan-2  C12   0.020
 135  plan-2  C13   0.020
 135  plan-2  C14   0.020
 135  plan-2  O14   0.020
 135  plan-2  H10   0.020
 135  plan-2  H11   0.020
 135  plan-2  H12   0.020
 135  plan-2  H13   0.020
 135  plan-3  C4    0.020
 135  plan-3  N3    0.020
 135  plan-3  C8    0.020
 135  plan-3  O8    0.020
 135  plan-3  C9    0.020
 135  plan-3  HN3   0.020
 135  plan-4  C1    0.020
 135  plan-4  C7    0.020
 135  plan-4  N1    0.020
 135  plan-4  N2    0.020
 135  plan-4  HH11  0.020
 135  plan-4  HH12  0.020
 135  plan-4  HH21  0.020

