# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Apr 28 22:09:25 2020
#   Inital geometry file: a 55 line input string
#   Ligand name: 1-phenylguanidine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: NC(=N)Nc1ccccc1
#
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
 PL0  PL0  '1-phenylguanidine        '  ligand  19  10  .  2021-08-19  2021-08-19  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_PL0
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
 PL0  C2    C  CR16  0  -0.275   1.9078  -0.9396  -0.0829
 PL0  C3    C  CR16  0  -0.246   0.8367  -0.4098   0.6247
 PL0  C4    C  CR16  0  -0.333   0.7957  -0.4937   2.0076
 PL0  C5    C  CR6   0   0.358   1.8215  -1.1281   2.7106
 PL0  C6    C  CR16  0  -0.327   2.8871  -1.6812   1.9965
 PL0  C1    C  CR16  0  -0.249   2.9274  -1.5742   0.6137
 PL0  C7    C  C     0   0.514   2.7573  -1.1089   5.0051
 PL0  N1    N  NH1   0  -0.745   1.7201  -1.2415   4.0958
 PL0  N2    N  NH2   0  -0.822   2.3452  -1.3744   6.2870
 PL0  N3    N  N     0  -0.685   3.9596  -0.7468   4.7716
 PL0  H2    H  HCR6  0   0.254   1.9442  -0.8646  -1.1615
 PL0  H3    H  HCR6  0   0.258   0.0280   0.0830   0.1006
 PL0  H4    H  HCR6  0   0.265  -0.0377  -0.0630   2.5497
 PL0  H6    H  HCR6  0   0.274   3.6743  -2.2159   2.5105
 PL0  H1    H  HCR6  0   0.258   3.7622  -2.0074   0.0782
 PL0  HN1   H  HNH1  0   0.401   0.7954  -1.1063   4.4757
 PL0  HN21  H  HNH2  0   0.385   1.6754  -2.1183   6.4066
 PL0  HN22  H  HNH2  0   0.384   3.0945  -1.4105   6.9590
 PL0  HN3   H  H     0   0.330   4.0857  -0.4398   3.8155

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
 PL0  C2  C3    aromatic  1.389  0.020  1.389
 PL0  C2  C1    aromatic  1.388  0.020  1.388
 PL0  C3  C4    aromatic  1.386  0.020  1.386
 PL0  C4  C5    aromatic  1.396  0.020  1.396
 PL0  C5  C6    aromatic  1.397  0.020  1.397
 PL0  C5  N1    single    1.394  0.020  1.394
 PL0  C6  C1    aromatic  1.387  0.020  1.387
 PL0  C7  N1    single    1.386  0.020  1.386
 PL0  C7  N2    single    1.373  0.020  1.373
 PL0  C7  N3    double    1.277  0.020  1.277
 PL0  C2  H2    single    0.930  0.020  1.080
 PL0  C3  H3    single    0.930  0.020  1.080
 PL0  C4  H4    single    0.930  0.020  1.080
 PL0  C6  H6    single    0.930  0.020  1.080
 PL0  C1  H1    single    0.930  0.020  1.080
 PL0  N1  HN1   single    0.890  0.020  1.040
 PL0  N2  HN21  single    0.890  0.020  1.040
 PL0  N2  HN22  single    0.890  0.020  1.040
 PL0  N3  HN3   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
 PL0  H2    C2  C1    120.48  3.000
 PL0  H2    C2  C3    120.49  3.000
 PL0  C1    C2  C3    119.02  3.000
 PL0  H3    C3  C4    119.25  3.000
 PL0  H3    C3  C2    120.22  3.000
 PL0  C4    C3  C2    120.53  3.000
 PL0  H4    C4  C5    119.59  3.000
 PL0  H4    C4  C3    119.86  3.000
 PL0  C5    C4  C3    120.55  3.000
 PL0  N1    C5  C6    122.10  3.000
 PL0  N1    C5  C4    118.96  3.000
 PL0  C6    C5  C4    118.88  3.000
 PL0  H6    C6  C1    119.38  3.000
 PL0  H6    C6  C5    120.53  3.000
 PL0  C1    C6  C5    120.07  3.000
 PL0  H1    C1  C6    118.99  3.000
 PL0  H1    C1  C2    120.07  3.000
 PL0  C6    C1  C2    120.93  3.000
 PL0  N3    C7  N2    120.54  3.000
 PL0  N3    C7  N1    127.72  3.000
 PL0  N2    C7  N1    111.69  3.000
 PL0  HN1   N1  C7    115.23  3.000
 PL0  HN1   N1  C5    115.47  3.000
 PL0  C7    N1  C5    126.16  3.000
 PL0  HN22  N2  HN21  112.88  3.000
 PL0  HN22  N2  C7    114.00  3.000
 PL0  HN21  N2  C7    116.94  3.000
 PL0  HN3   N3  C7    112.08  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
 PL0  CONST_01  C5    C4  C3  C2    0.00  0.0  0
 PL0  CONST_02  C5    C6  C1  C2    0.00  0.0  0
 PL0  CONST_03  C6    C1  C2  C3    0.00  0.0  0
 PL0  CONST_04  C6    C5  C4  C3    0.00  0.0  0
 PL0  CONST_05  C1    C2  C3  C4    0.00  0.0  0
 PL0  CONST_06  C1    C6  C5  C4    0.00  0.0  0
 PL0  CONST_07  N1    C5  C4  C3  180.00  0.0  0
 PL0  CONST_08  N1    C5  C6  C1  180.00  0.0  0
 PL0  CONST_09  H4    C4  C3  C2  180.00  0.0  0
 PL0  CONST_10  H6    C6  C1  C2  180.00  0.0  0
 PL0  CONST_11  H1    C1  C2  C3  180.00  0.0  0
 PL0  CONST_12  H2    C2  C3  C4  180.00  0.0  0
 PL0  CONST_13  H3    C3  C4  C5  180.00  0.0  0
 PL0  CONST_17  N2    C7  N1  C5  180.00  0.0  0
 PL0  CONST_18  N3    C7  N1  C5    0.00  0.0  0
 PL0  CONST_20  HN22  N2  C7  N1  180.00  0.0  0
 PL0  CONST_21  HN3   N3  C7  N1    0.00  0.0  0

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
 PL0  plan-1  C2    0.020
 PL0  plan-1  C3    0.020
 PL0  plan-1  C4    0.020
 PL0  plan-1  C5    0.020
 PL0  plan-1  C6    0.020
 PL0  plan-1  C1    0.020
 PL0  plan-1  N1    0.020
 PL0  plan-1  H2    0.020
 PL0  plan-1  H3    0.020
 PL0  plan-1  H4    0.020
 PL0  plan-1  H6    0.020
 PL0  plan-1  H1    0.020
 PL0  plan-2  C5    0.020
 PL0  plan-2  C7    0.020
 PL0  plan-2  N1    0.020
 PL0  plan-2  N2    0.020
 PL0  plan-2  N3    0.020
 PL0  plan-2  HN1   0.020
 PL0  plan-2  HN21  0.020
 PL0  plan-2  HN22  0.020
 PL0  plan-2  HN3   0.020

