# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun May  3 07:11:30 2020
#   Inital geometry file: a 29 line input string
#   Ligand name: guanidine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: NC(N)=N
#
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
 GAI  GAI  'guanidine                '  ligand  9  4  .  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_GAI
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
 GAI  C     C  C     0   0.492   0.1194   0.0055  -0.0113
 GAI  N1    N  N     0  -0.707   1.3829  -0.0228  -0.2227
 GAI  N2    N  NH2   0  -0.808  -0.3715  -0.1610   1.2630
 GAI  N3    N  NH2   0  -0.821  -0.8606   0.2009  -0.9570
 GAI  HN1   H  H     0   0.314   1.5830   0.0222  -1.2152
 GAI  HN21  H  HNH2  0   0.378   0.3245  -0.0546   1.9831
 GAI  HN22  H  HNH2  0   0.381  -1.2249   0.3288   1.4817
 GAI  HN31  H  HNH2  0   0.386  -0.5785   0.0630  -1.9138
 GAI  HN32  H  HNH2  0   0.385  -1.7612  -0.2087  -0.7634

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
 GAI  C   N1    double  1.281  0.020  1.281
 GAI  C   N2    single  1.376  0.020  1.376
 GAI  C   N3    single  1.376  0.020  1.376
 GAI  N1  HN1   single  0.890  0.020  1.040
 GAI  N2  HN21  single  0.890  0.020  1.040
 GAI  N2  HN22  single  0.890  0.020  1.040
 GAI  N3  HN31  single  0.890  0.020  1.040
 GAI  N3  HN32  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
 GAI  N3    C   N2    113.56  3.000
 GAI  N3    C   N1    126.31  3.000
 GAI  N2    C   N1    120.13  3.000
 GAI  HN1   N1  C     110.81  3.000
 GAI  HN22  N2  HN21  112.25  3.000
 GAI  HN22  N2  C     116.38  3.000
 GAI  HN21  N2  C     113.76  3.000
 GAI  HN32  N3  HN31  112.16  3.000
 GAI  HN32  N3  C     116.53  3.000
 GAI  HN31  N3  C     115.73  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
 GAI  CONST_05  HN1  N1  C  N2  180.00  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
 GAI  plan-1  C     0.020
 GAI  plan-1  N1    0.020
 GAI  plan-1  N2    0.020
 GAI  plan-1  N3    0.020
 GAI  plan-1  HN1   0.020
 GAI  plan-1  HN21  0.020
 GAI  plan-1  HN22  0.020
 GAI  plan-1  HN31  0.020
 GAI  plan-1  HN32  0.020

