# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon May  4 13:58:31 2020
#   Inital geometry file: a 92 line input string
#   Ligand name: 4-{[(4-chlorophenyl)carbamoyl]amino}benzenecarboximidamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: NC(=N)c1ccc(NC(=O)Nc2ccc(Cl)cc2)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
 GP6  GP6  4-{[(4-chlorophenyl)carbamoyl]amino}benzenecarboximidamide  ligand  33  20  .  2021-08-10  2021-08-10  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_GP6
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
 GP6  N1    N   N     0  -0.643   1.9824  -0.0507   6.6556
 GP6  N2    N   NH2   0  -0.805  -0.2339   0.0682   7.2309
 GP6  C1    C   C     0   0.326   0.7574   0.0109   6.2941
 GP6  C2    C   CR6   0  -0.007   0.2861  -0.0199   4.8841
 GP6  C3    C   CR16  0  -0.285   1.0540   0.5519   3.8734
 GP6  C4    C   CR16  0  -0.295   0.6509   0.5318   2.5489
 GP6  C5    C   CR6   0   0.376  -0.5486  -0.0917   2.1982
 GP6  C6    C   CR16  0  -0.332  -1.3248  -0.6668   3.2075
 GP6  C7    C   CR16  0  -0.270  -0.9194  -0.6220   4.5278
 GP6  N3    N   NH1   0  -0.787  -1.0544  -0.1401   0.9019
 GP6  C8    C   C     0   0.727  -0.3472  -0.0456  -0.2681
 GP6  O1    O   O     0  -0.489   0.8604   0.0877  -0.3227
 GP6  N4    N   NH1   0  -0.787  -1.1562  -0.1232  -1.3710
 GP6  C9    C   CR6   0   0.378  -0.7414  -0.0382  -2.7016
 GP6  C10   C   CR16  0  -0.300   0.4941  -0.5025  -3.1539
 GP6  C11   C   CR16  0  -0.207   0.8220  -0.4130  -4.4982
 GP6  C12   C   CR6   0  -0.057  -0.0811   0.1240  -5.4004
 GP6  C13   C   CR16  0  -0.203  -1.3190   0.5741  -4.9710
 GP6  C14   C   CR16  0  -0.341  -1.6391   0.4962  -3.6267
 GP6  CL    CL  CL    0  -0.135   0.3374   0.2255  -7.0803
 GP6  HN1   H   H     0   0.331   2.5861  -0.2056   5.8568
 GP6  HN21  H   HNH2  0   0.383   0.0697   0.2139   8.1810
 GP6  HN22  H   HNH2  0   0.391  -1.0801   0.5585   6.9927
 GP6  H3    H   HCR6  0   0.262   1.9802   1.0570   4.1182
 GP6  H4    H   HCR6  0   0.277   1.2664   1.0155   1.8080
 GP6  H6    H   HCR6  0   0.274  -2.2552  -1.1600   2.9534
 GP6  H7    H   HCR6  0   0.265  -1.5436  -1.0882   5.2793
 GP6  HN3   H   HNH1  0   0.415  -2.0257  -0.4039   0.8354
 GP6  HN4   H   HNH1  0   0.415  -2.1522  -0.0443  -1.2281
 GP6  H10   H   HCR6  0   0.279   1.2062  -0.9470  -2.4769
 GP6  H11   H   HCR6  0   0.281   1.7825  -0.7779  -4.8356
 GP6  H13   H   HCR6  0   0.282  -2.0308   0.9910  -5.6704
 GP6  H14   H   HCR6  0   0.280  -2.6036   0.8605  -3.2947

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
 GP6  N1   C1    double    1.279  0.020  1.279
 GP6  N1   HN1   single    0.890  0.020  1.040
 GP6  N2   C1    single    1.365  0.020  1.365
 GP6  N2   HN21  single    0.890  0.020  1.040
 GP6  N2   HN22  single    0.890  0.020  1.040
 GP6  C1   C2    single    1.487  0.020  1.487
 GP6  C2   C3    aromatic  1.392  0.020  1.392
 GP6  C2   C7    aromatic  1.394  0.020  1.394
 GP6  C3   C4    aromatic  1.385  0.020  1.385
 GP6  C3   H3    single    0.930  0.020  1.080
 GP6  C4   C5    aromatic  1.397  0.020  1.397
 GP6  C4   H4    single    0.930  0.020  1.080
 GP6  C5   C6    aromatic  1.397  0.020  1.397
 GP6  C5   N3    single    1.392  0.020  1.392
 GP6  C6   C7    aromatic  1.382  0.020  1.382
 GP6  C6   H6    single    0.930  0.020  1.080
 GP6  C7   H7    single    0.930  0.020  1.080
 GP6  N3   C8    single    1.370  0.020  1.370
 GP6  N3   HN3   single    0.860  0.020  1.020
 GP6  C8   O1    double    1.216  0.020  1.216
 GP6  C8   N4    single    1.370  0.020  1.370
 GP6  N4   C9    single    1.396  0.020  1.396
 GP6  N4   HN4   single    0.860  0.020  1.020
 GP6  C9   C10   aromatic  1.395  0.020  1.395
 GP6  C9   C14   aromatic  1.395  0.020  1.395
 GP6  C10  C11   aromatic  1.387  0.020  1.387
 GP6  C10  H10   single    0.930  0.020  1.080
 GP6  C11  C12   aromatic  1.385  0.020  1.385
 GP6  C11  H11   single    0.930  0.020  1.080
 GP6  C12  C13   aromatic  1.385  0.020  1.385
 GP6  C12  CL    single    1.734  0.020  1.734
 GP6  C13  C14   aromatic  1.384  0.020  1.384
 GP6  C13  H13   single    0.930  0.020  1.080
 GP6  C14  H14   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
 GP6  HN1   N1   C1    110.81  3.000
 GP6  HN22  N2   HN21  113.95  3.000
 GP6  HN22  N2   C1    117.93  3.000
 GP6  HN21  N2   C1    115.73  3.000
 GP6  C2    C1   N2    114.92  3.000
 GP6  C2    C1   N1    124.80  3.000
 GP6  N2    C1   N1    120.24  3.000
 GP6  C7    C2   C3    117.96  3.000
 GP6  C7    C2   C1    121.70  3.000
 GP6  C3    C2   C1    120.33  3.000
 GP6  H3    C3   C4    118.16  3.000
 GP6  H3    C3   C2    119.94  3.000
 GP6  C4    C3   C2    121.87  3.000
 GP6  H4    C4   C5    121.21  3.000
 GP6  H4    C4   C3    119.00  3.000
 GP6  C5    C4   C3    119.78  3.000
 GP6  N3    C5   C6    117.16  3.000
 GP6  N3    C5   C4    124.14  3.000
 GP6  C6    C5   C4    118.66  3.000
 GP6  H6    C6   C7    119.39  3.000
 GP6  H6    C6   C5    119.68  3.000
 GP6  C7    C6   C5    120.92  3.000
 GP6  H7    C7   C6    118.70  3.000
 GP6  H7    C7   C2    120.49  3.000
 GP6  C6    C7   C2    120.79  3.000
 GP6  HN3   N3   C8    117.30  3.000
 GP6  HN3   N3   C5    114.85  3.000
 GP6  C8    N3   C5    127.23  3.000
 GP6  N4    C8   O1    123.81  3.000
 GP6  N4    C8   N3    112.25  3.000
 GP6  O1    C8   N3    123.94  3.000
 GP6  HN4   N4   C9    115.05  3.000
 GP6  HN4   N4   C8    117.66  3.000
 GP6  C9    N4   C8    126.04  3.000
 GP6  C14   C9   C10   118.83  3.000
 GP6  C14   C9   N4    117.64  3.000
 GP6  C10   C9   N4    123.48  3.000
 GP6  H10   C10  C11   118.62  3.000
 GP6  H10   C10  C9    121.23  3.000
 GP6  C11   C10  C9    120.15  3.000
 GP6  H11   C11  C12   120.45  3.000
 GP6  H11   C11  C10   119.39  3.000
 GP6  C12   C11  C10   120.16  3.000
 GP6  CL    C12  C13   119.79  3.000
 GP6  CL    C12  C11   119.76  3.000
 GP6  C13   C12  C11   120.45  3.000
 GP6  H13   C13  C14   119.84  3.000
 GP6  H13   C13  C12   120.86  3.000
 GP6  C14   C13  C12   119.30  3.000
 GP6  H14   C14  C13   118.99  3.000
 GP6  H14   C14  C9    119.90  3.000
 GP6  C13   C14  C9    121.11  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
 GP6  CONST_01  C5    C4   C3   C2     0.00   0.0  0
 GP6  CONST_02  C5    C6   C7   C2     0.00   0.0  0
 GP6  CONST_03  C6    C7   C2   C3     0.00   0.0  0
 GP6  CONST_04  C6    C5   C4   C3     0.00   0.0  0
 GP6  CONST_05  C7    C2   C3   C4     0.00   0.0  0
 GP6  CONST_06  C7    C6   C5   C4     0.00   0.0  0
 GP6  CONST_07  C12   C11  C10  C9     0.00   0.0  0
 GP6  CONST_08  C12   C13  C14  C9     0.00   0.0  0
 GP6  CONST_09  C13   C14  C9   C10    0.00   0.0  0
 GP6  CONST_10  C13   C12  C11  C10    0.00   0.0  0
 GP6  CONST_11  C14   C9   C10  C11    0.00   0.0  0
 GP6  CONST_12  C14   C13  C12  C11    0.00   0.0  0
 GP6  CONST_13  C4    C3   C2   C1   180.00   0.0  0
 GP6  CONST_14  C6    C7   C2   C1   180.00   0.0  0
 GP6  CONST_15  N3    C5   C4   C3   180.00   0.0  0
 GP6  CONST_16  N3    C5   C6   C7   180.00   0.0  0
 GP6  CONST_17  C11   C10  C9   N4   180.00   0.0  0
 GP6  CONST_18  C13   C14  C9   N4   180.00   0.0  0
 GP6  CONST_19  CL    C12  C11  C10  180.00   0.0  0
 GP6  CONST_20  CL    C12  C13  C14  180.00   0.0  0
 GP6  CONST_21  H4    C4   C3   C2   180.00   0.0  0
 GP6  CONST_22  H6    C6   C7   C2   180.00   0.0  0
 GP6  CONST_23  H7    C7   C2   C3   180.00   0.0  0
 GP6  CONST_24  H3    C3   C4   C5   180.00   0.0  0
 GP6  CONST_25  H11   C11  C10  C9   180.00   0.0  0
 GP6  CONST_26  H13   C13  C14  C9   180.00   0.0  0
 GP6  CONST_27  H14   C14  C9   C10  180.00   0.0  0
 GP6  CONST_28  H10   C10  C11  C12  180.00   0.0  0
 GP6  CONST_35  O1    C8   N3   C5     0.00   0.0  0
 GP6  CONST_36  C9    N4   C8   O1     0.00   0.0  0
 GP6  CONST_37  N4    C8   N3   C5   180.00   0.0  0
 GP6  CONST_38  C9    N4   C8   N3   180.00   0.0  0
 GP6  CONST_39  HN1   N1   C1   C2     0.00   0.0  0
 GP6  CONST_40  HN21  N2   C1   C2   180.00   0.0  0
 GP6  Var_01    C3    C2   C1   N1   -33.41  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
 GP6  plan-1  C1    0.020
 GP6  plan-1  C2    0.020
 GP6  plan-1  C3    0.020
 GP6  plan-1  C4    0.020
 GP6  plan-1  C5    0.020
 GP6  plan-1  C6    0.020
 GP6  plan-1  C7    0.020
 GP6  plan-1  N3    0.020
 GP6  plan-1  H3    0.020
 GP6  plan-1  H4    0.020
 GP6  plan-1  H6    0.020
 GP6  plan-1  H7    0.020
 GP6  plan-2  N4    0.020
 GP6  plan-2  C9    0.020
 GP6  plan-2  C10   0.020
 GP6  plan-2  C11   0.020
 GP6  plan-2  C12   0.020
 GP6  plan-2  C13   0.020
 GP6  plan-2  C14   0.020
 GP6  plan-2  CL    0.020
 GP6  plan-2  H10   0.020
 GP6  plan-2  H11   0.020
 GP6  plan-2  H13   0.020
 GP6  plan-2  H14   0.020
 GP6  plan-3  C5    0.020
 GP6  plan-3  N3    0.020
 GP6  plan-3  C8    0.020
 GP6  plan-3  O1    0.020
 GP6  plan-3  N4    0.020
 GP6  plan-3  C9    0.020
 GP6  plan-3  HN3   0.020
 GP6  plan-3  HN4   0.020
 GP6  plan-4  N1    0.020
 GP6  plan-4  N2    0.020
 GP6  plan-4  C1    0.020
 GP6  plan-4  C2    0.020
 GP6  plan-4  HN1   0.020
 GP6  plan-4  HN21  0.020
 GP6  plan-4  HN22  0.020

