# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu May  7 03:28:02 2020
#   Inital geometry file: a 49 line input string
#   Ligand name: 1-hydroxy-3-(1-methylethyl)guanidine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(C)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
 IHG  IHG  1-hydroxy-3-(1-methylethyl)guanidine  ligand  19  8  .  2021-08-11  2022-09-16
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

data_comp_IHG
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
 IHG  C1    C  CH3   0  -0.663  -0.9923   0.4617   2.7736
 IHG  C2    C  CH1   0  -0.077   0.0585   0.2597   1.6917
 IHG  C3    C  CH3   0  -0.653   1.0461  -0.8395   2.0723
 IHG  NE    N  NH1   0  -0.650  -0.6137  -0.0160   0.4337
 IHG  CZ    C  C     0   0.576   0.0286   0.1163  -0.7616
 IHG  NH1   N  NH1   0  -0.422  -0.7373  -0.3951  -1.8204
 IHG  NH2   N  N     0  -0.702   1.1408   0.7299  -0.8743
 IHG  OH    O  OH1   0  -0.562  -0.0181  -0.5649  -2.9902
 IHG  H11   H  HCH3  0   0.233  -0.5186   0.6940   3.7271
 IHG  H12   H  HCH3  0   0.235  -1.6691   1.2796   2.5247
 IHG  H13   H  HCH3  0   0.220  -1.5902  -0.4422   2.9147
 IHG  H21   H  HCH1  0   0.235   0.6099   1.1920   1.5589
 IHG  H31   H  HCH3  0   0.214   0.5311  -1.7936   2.2038
 IHG  H32   H  HCH3  0   0.234   1.8087  -0.9638   1.3036
 IHG  H33   H  HCH3  0   0.222   1.5497  -0.5993   3.0099
 IHG  HE1   H  HNH1  0   0.375  -1.3510  -0.7028   0.4858
 IHG  HH11  H  HNH1  0   0.387  -1.2023  -1.2688  -1.6024
 IHG  HH21  H  H     0   0.323   1.4333   0.7518  -1.8434
 IHG  HH1   H  HOH1  0   0.474  -0.4063   0.0609  -3.6112

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
 IHG  C1   C2    single  1.522  0.020  1.522
 IHG  C1   H11   single  0.970  0.020  1.090
 IHG  C1   H12   single  0.970  0.020  1.090
 IHG  C1   H13   single  0.970  0.020  1.090
 IHG  C2   C3    single  1.526  0.020  1.526
 IHG  C2   NE    single  1.453  0.020  1.453
 IHG  C2   H21   single  0.970  0.020  1.090
 IHG  C3   H31   single  0.970  0.020  1.090
 IHG  C3   H32   single  0.970  0.020  1.090
 IHG  C3   H33   single  0.970  0.020  1.090
 IHG  NE   CZ    single  1.363  0.020  1.363
 IHG  NE   HE1   single  0.890  0.020  1.040
 IHG  CZ   NH1   single  1.403  0.020  1.403
 IHG  CZ   NH2   double  1.275  0.020  1.275
 IHG  NH1  OH    single  1.384  0.020  1.384
 IHG  NH1  HH11  single  0.890  0.020  1.040
 IHG  NH2  HH21  single  0.890  0.020  1.040
 IHG  OH   HH1   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
 IHG  H13   C1   H12  108.07  3.000
 IHG  H13   C1   H11  107.53  3.000
 IHG  H12   C1   H11  108.04  3.000
 IHG  H13   C1   C2   111.09  3.000
 IHG  H12   C1   C2   111.47  3.000
 IHG  H11   C1   C2   110.50  3.000
 IHG  H21   C2   NE   106.89  3.000
 IHG  H21   C2   C3   108.59  3.000
 IHG  NE    C2   C3   112.25  3.000
 IHG  H21   C2   C1   108.79  3.000
 IHG  NE    C2   C1   108.74  3.000
 IHG  C3    C2   C1   111.42  3.000
 IHG  H33   C3   H32  107.95  3.000
 IHG  H33   C3   H31  107.85  3.000
 IHG  H32   C3   H31  108.38  3.000
 IHG  H33   C3   C2   110.76  3.000
 IHG  H32   C3   C2   111.04  3.000
 IHG  H31   C3   C2   110.74  3.000
 IHG  HE1   NE   CZ   117.11  3.000
 IHG  HE1   NE   C2   115.00  3.000
 IHG  CZ    NE   C2   121.52  3.000
 IHG  NH2   CZ   NH1  125.78  3.000
 IHG  NH2   CZ   NE   122.35  3.000
 IHG  NH1   CZ   NE   111.65  3.000
 IHG  HH11  NH1  OH   108.33  3.000
 IHG  HH11  NH1  CZ   113.73  3.000
 IHG  OH    NH1  CZ   113.51  3.000
 IHG  HH21  NH2  CZ   110.30  3.000
 IHG  HH1   OH   NH1  104.82  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
 IHG  CONST_01  NH1   CZ   NE  C2  180.00   0.0  0
 IHG  CONST_02  NH2   CZ   NE  C2    0.00   0.0  0
 IHG  CONST_03  OH    NH1  CZ  NE  180.00   0.0  0
 IHG  CONST_06  HH21  NH2  CZ  NE  180.00   0.0  0
 IHG  Var_01    CZ    NE   C2  C1  162.01  30.0  3
 IHG  Var_02    H31   C3   C2  C1   60.81  30.0  3
 IHG  Var_03    H11   C1   C2  C3   57.08  30.0  3

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
 IHG  plan-1  C2    0.020
 IHG  plan-1  NE    0.020
 IHG  plan-1  CZ    0.020
 IHG  plan-1  NH1   0.020
 IHG  plan-1  NH2   0.020
 IHG  plan-1  OH    0.020
 IHG  plan-1  HE1   0.020
 IHG  plan-1  HH11  0.020
 IHG  plan-1  HH21  0.020

