# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Apr  3 15:40:06 2020
#   Inital geometry file: a 43 line input string
#   Ligand name: 4-hydroxybutan-1-aminium
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: [NH3+]CCCCO
#
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
 4HA  4HA  '4-hydroxybutan-1-aminium '  ligand  18  6  .  2021-08-04  2021-08-04  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_4HA
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
 4HA  OA   O  OH1   0  -0.673  -3.0474   0.2492   0.0113
 4HA  CB   C  CH2   0  -0.136  -1.8755  -0.5354   0.0070
 4HA  CG   C  CH2   0  -0.463  -0.6703   0.3850  -0.0105
 4HA  CD   C  CH2   0  -0.459   0.6319  -0.4064  -0.0180
 4HA  CE   C  CH2   0  -0.300   1.8274   0.5236  -0.0257
 4HA  NZ   N  NT3   1  -0.776   3.1016  -0.2427  -0.0427
 4HA  HA   H  HOH1  0   0.454  -3.8047  -0.3426   0.0256
 4HA  HB2  H  HCH2  0   0.193  -1.8368  -1.1958  -0.8694
 4HA  HB3  H  HCH2  0   0.193  -1.8213  -1.1820   0.8928
 4HA  HG2  H  HCH2  0   0.234  -0.6990   1.0401   0.8655
 4HA  HG3  H  HCH2  0   0.235  -0.7152   1.0285  -0.8942
 4HA  HD2  H  HCH2  0   0.250   0.6671  -1.0570  -0.8966
 4HA  HD3  H  HCH2  0   0.249   0.6787  -1.0542   0.8623
 4HA  HE2  H  HCH2  0   0.292   1.8524   1.1538   0.8606
 4HA  HE3  H  HCH2  0   0.292   1.8353   1.1625  -0.9061
 4HA  HZ1  H  HNT3  0   0.469   3.1901  -0.8510   0.7711
 4HA  HZ2  H  HNT3  0   0.478   3.9119   0.3756  -0.0405
 4HA  HZ3  H  HNT3  0   0.469   3.1792  -0.8319  -0.8711

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
 4HA  OA  CB   single  1.410  0.020  1.410
 4HA  OA  HA   single  0.850  0.020  0.980
 4HA  CB  CG   single  1.517  0.020  1.517
 4HA  CB  HB2  single  0.970  0.020  1.090
 4HA  CB  HB3  single  0.970  0.020  1.090
 4HA  CG  CD   single  1.524  0.020  1.524
 4HA  CG  HG2  single  0.970  0.020  1.090
 4HA  CG  HG3  single  0.970  0.020  1.090
 4HA  CD  CE   single  1.515  0.020  1.515
 4HA  CD  HD2  single  0.970  0.020  1.090
 4HA  CD  HD3  single  0.970  0.020  1.090
 4HA  CE  NZ   single  1.487  0.020  1.487
 4HA  CE  HE2  single  0.970  0.020  1.090
 4HA  CE  HE3  single  0.970  0.020  1.090
 4HA  NZ  HZ1  single  0.890  0.020  1.040
 4HA  NZ  HZ2  single  0.890  0.020  1.040
 4HA  NZ  HZ3  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
 4HA  HA   OA  CB   108.19  3.000
 4HA  HB3  CB  HB2  106.73  3.000
 4HA  HB3  CB  CG   109.11  3.000
 4HA  HB2  CB  CG   109.13  3.000
 4HA  HB3  CB  OA   111.48  3.000
 4HA  HB2  CB  OA   111.49  3.000
 4HA  CG   CB  OA   108.83  3.000
 4HA  HG3  CG  HG2  107.07  3.000
 4HA  HG3  CG  CD   109.67  3.000
 4HA  HG2  CG  CD   109.71  3.000
 4HA  HG3  CG  CB   109.49  3.000
 4HA  HG2  CG  CB   109.46  3.000
 4HA  CD   CG  CB   111.35  3.000
 4HA  HD3  CD  HD2  107.02  3.000
 4HA  HD3  CD  CE   109.51  3.000
 4HA  HD2  CD  CE   109.61  3.000
 4HA  HD3  CD  CG   109.88  3.000
 4HA  HD2  CD  CG   109.89  3.000
 4HA  CE   CD  CG   110.84  3.000
 4HA  HE3  CE  HE2  108.60  3.000
 4HA  HE3  CE  NZ   106.69  3.000
 4HA  HE2  CE  NZ   106.75  3.000
 4HA  HE3  CE  CD   111.74  3.000
 4HA  HE2  CE  CD   111.69  3.000
 4HA  NZ   CE  CD   111.10  3.000
 4HA  HZ3  NZ  HZ2  106.96  3.000
 4HA  HZ3  NZ  HZ1  107.28  3.000
 4HA  HZ2  NZ  HZ1  106.93  3.000
 4HA  HZ3  NZ  CE   111.86  3.000
 4HA  HZ2  NZ  CE   111.63  3.000
 4HA  HZ1  NZ  CE   111.88  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
 4HA  Var_01  CD   CG  CB  OA  -179.92  30.0  3
 4HA  Var_02  CE   CD  CG  CB  -179.60  30.0  3
 4HA  Var_03  NZ   CE  CD  CG  -179.60  30.0  3
 4HA  Var_04  HZ1  NZ  CE  CD   -59.76  30.0  3

