# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Apr 28 17:28:19 2020
#   Inital geometry file: a 51 line input string
#   Ligand name: amino[(3-hydroxypropyl)amino]methaniminium
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: NC(=[NH2+])NCCCO
#
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
 PG3  PG3  amino[(3-hydroxypropyl)amino]methaniminium  ligand  20  8  .  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_PG3
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
 PG3  OA    O  OH1   0  -0.670   3.8947  -0.3309  -0.0038
 PG3  CB    C  CH2   0  -0.138   2.7485   0.4877   0.0305
 PG3  CG    C  CH2   0  -0.508   1.5217  -0.4052   0.0201
 PG3  CD    C  CH2   0  -0.282   0.2513   0.4271   0.0511
 PG3  NE    N  NH1   0  -0.634  -0.9126  -0.4410   0.0509
 PG3  CZ    C  C     0   0.830  -2.1673  -0.0138   0.0108
 PG3  NH1   N  NC2   1  -0.816  -2.4359   1.2835  -0.0296
 PG3  NH2   N  NH2   0  -0.823  -3.1617  -0.8929   0.0079
 PG3  HA    H  HOH1  0   0.456   4.6694   0.2382  -0.0006
 PG3  HB1   H  HCH2  0   0.198   2.7298   1.1182   0.9291
 PG3  HB2   H  HCH2  0   0.198   2.7106   1.1645  -0.8330
 PG3  HG1   H  HCH2  0   0.250   1.5464  -1.0706   0.8876
 PG3  HG2   H  HCH2  0   0.250   1.5293  -1.0292  -0.8777
 PG3  HD1   H  HCH2  0   0.259   0.2218   1.0827  -0.8235
 PG3  HD2   H  HCH2  0   0.259   0.2465   1.0608   0.9430
 PG3  HE    H  HNH1  0   0.427  -0.7627  -1.4358   0.1172
 PG3  HH11  H  HNC2  0   0.447  -1.7141   1.9819   0.0151
 PG3  HH12  H  HNC2  0   0.434  -3.3843   1.6156  -0.0784
 PG3  HH21  H  HNH2  0   0.431  -4.1227  -0.5979  -0.0152
 PG3  HH22  H  HNH2  0   0.433  -2.9839  -1.8827  -0.0004

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
 PG3  OA   CB    single  1.409  0.020  1.409
 PG3  OA   HA    single  0.850  0.020  0.980
 PG3  CB   CG    single  1.517  0.020  1.517
 PG3  CB   HB1   single  0.970  0.020  1.090
 PG3  CB   HB2   single  0.970  0.020  1.090
 PG3  CG   CD    single  1.519  0.020  1.519
 PG3  CG   HG1   single  0.970  0.020  1.090
 PG3  CG   HG2   single  0.970  0.020  1.090
 PG3  CD   NE    single  1.452  0.020  1.452
 PG3  CD   HD1   single  0.970  0.020  1.090
 PG3  CD   HD2   single  0.970  0.020  1.090
 PG3  NE   CZ    single  1.326  0.020  1.326
 PG3  NE   HE    single  0.860  0.020  1.020
 PG3  CZ   NH1   double  1.325  0.020  1.325
 PG3  CZ   NH2   single  1.327  0.020  1.327
 PG3  NH1  HH11  single  0.860  0.020  1.020
 PG3  NH1  HH12  single  0.860  0.020  1.020
 PG3  NH2  HH21  single  0.860  0.020  1.020
 PG3  NH2  HH22  single  0.860  0.020  1.020

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
 PG3  HA    OA   CB    108.15  3.000
 PG3  HB2   CB   HB1   106.81  3.000
 PG3  HB2   CB   CG    109.24  3.000
 PG3  HB1   CB   CG    109.25  3.000
 PG3  HB2   CB   OA    111.54  3.000
 PG3  HB1   CB   OA    111.56  3.000
 PG3  CG    CB   OA    108.40  3.000
 PG3  HG2   CG   HG1   107.69  3.000
 PG3  HG2   CG   CD    109.59  3.000
 PG3  HG1   CG   CD    109.64  3.000
 PG3  HG2   CG   CB    109.62  3.000
 PG3  HG1   CG   CB    109.53  3.000
 PG3  CD    CG   CB    110.71  3.000
 PG3  HD2   CD   HD1   107.74  3.000
 PG3  HD2   CD   NE    110.05  3.000
 PG3  HD1   CD   NE    109.67  3.000
 PG3  HD2   CD   CG    109.74  3.000
 PG3  HD1   CD   CG    109.56  3.000
 PG3  NE    CD   CG    110.05  3.000
 PG3  HE    NE   CZ    117.43  3.000
 PG3  HE    NE   CD    118.08  3.000
 PG3  CZ    NE   CD    124.46  3.000
 PG3  NH2   CZ   NH1   119.77  3.000
 PG3  NH2   CZ   NE    119.70  3.000
 PG3  NH1   CZ   NE    120.53  3.000
 PG3  HH12  NH1  HH11  116.73  3.000
 PG3  HH12  NH1  CZ    121.03  3.000
 PG3  HH11  NH1  CZ    122.22  3.000
 PG3  HH22  NH2  HH21  117.23  3.000
 PG3  HH22  NH2  CZ    121.29  3.000
 PG3  HH21  NH2  CZ    121.45  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
 PG3  CONST_01  NH1   CZ   NE  CD      0.00   0.0  0
 PG3  CONST_02  NH2   CZ   NE  CD    180.00   0.0  0
 PG3  CONST_03  HH11  NH1  CZ  NE      0.00   0.0  0
 PG3  CONST_04  HH12  NH1  CZ  NE    180.00   0.0  0
 PG3  CONST_05  HH21  NH2  CZ  NE    180.00   0.0  0
 PG3  CONST_06  HH22  NH2  CZ  NE      0.00   0.0  0
 PG3  CONST_07  HE    NE   CZ  NH1   180.00   0.0  0
 PG3  Var_01    CD    CG   CB  OA   -179.80  30.0  3
 PG3  Var_02    NE    CD   CG  CB   -179.57  30.0  3
 PG3  Var_03    CZ    NE   CD  CG   -176.65  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
 PG3  plan-1  CD    0.020
 PG3  plan-1  NE    0.020
 PG3  plan-1  CZ    0.020
 PG3  plan-1  NH1   0.020
 PG3  plan-1  NH2   0.020
 PG3  plan-1  HE    0.020
 PG3  plan-1  HH11  0.020
 PG3  plan-1  HH12  0.020
 PG3  plan-1  HH21  0.020
 PG3  plan-1  HH22  0.020

