# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue May  5 13:41:22 2020
#   Inital geometry file: a 31 line input string
#   Ligand name: 1-hydroxyguanidine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: NC(=N)NO
#
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
 HGU  HGU  '1-hydroxyguanidine       '  ligand  10  5  .  2021-08-11  2022-09-22
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_HGU
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
 HGU  O     O  OH1   0  -0.560  -0.2021   0.2710  -1.8327
 HGU  N     N  NH1   0  -0.385  -0.7392   0.4875  -0.5858
 HGU  C     C  C     0   0.506   0.0660   0.1282   0.4930
 HGU  NH1   N  N     0  -0.692   1.3219  -0.0888   0.4517
 HGU  NH2   N  NH2   0  -0.819  -0.6185   0.1487   1.6803
 HGU  HO    H  HOH1  0   0.463  -0.1637  -0.6859  -1.9775
 HGU  HN    H  HNH1  0   0.391  -1.7028   0.1785  -0.5388
 HGU  HN1   H  H     0   0.323   1.6754   0.0167  -0.4914
 HGU  HN21  H  HNH2  0   0.387  -0.1239  -0.2797   2.4454
 HGU  HN22  H  HNH2  0   0.386  -1.5969  -0.0916   1.6635

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
 HGU  O    N     single  1.375  0.020  1.375
 HGU  O    HO    single  0.850  0.020  0.980
 HGU  N    C     single  1.393  0.020  1.393
 HGU  N    HN    single  0.890  0.020  1.040
 HGU  C    NH1   double  1.275  0.020  1.275
 HGU  C    NH2   single  1.371  0.020  1.371
 HGU  NH1  HN1   single  0.890  0.020  1.040
 HGU  NH2  HN21  single  0.890  0.020  1.040
 HGU  NH2  HN22  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
 HGU  HO    O    N     107.86  3.000
 HGU  HN    N    C     115.79  3.000
 HGU  HN    N    O     111.45  3.000
 HGU  C     N    O     115.84  3.000
 HGU  NH2   C    NH1   121.50  3.000
 HGU  NH2   C    N     112.23  3.000
 HGU  NH1   C    N     126.01  3.000
 HGU  HN1   NH1  C     110.87  3.000
 HGU  HN22  NH2  HN21  112.84  3.000
 HGU  HN22  NH2  C     117.83  3.000
 HGU  HN21  NH2  C     113.99  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
 HGU  CONST_02  NH2   C    N  O  180.00  0.0  0
 HGU  CONST_03  HN1   NH1  C  N    0.00  0.0  0
 HGU  CONST_04  HN21  NH2  C  N  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
 HGU  plan-1  O     0.020
 HGU  plan-1  N     0.020
 HGU  plan-1  C     0.020
 HGU  plan-1  NH1   0.020
 HGU  plan-1  NH2   0.020
 HGU  plan-1  HN    0.020
 HGU  plan-1  HN1   0.020
 HGU  plan-1  HN21  0.020
 HGU  plan-1  HN22  0.020

