# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Mar  9 09:03:07 2022
#   Inital geometry file: a 42 line input string
#   Ligand name: 4-aminobutanoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: NCCCC(O)=O
#
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
 ABU  ABU  '4-aminobutanoic acid     '  ligand  15  7  .  2022-03-11  2022-03-11
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_ABU
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
 ABU  N    N  NH2    0  -0.801   3.3540   0.3207  -0.0933
 ABU  CA   C  CH2    0  -0.269   2.1977  -0.5658  -0.0560
 ABU  CB   C  CH2    0  -0.417   0.8991   0.2267  -0.0602
 ABU  CG   C  CH2    0  -0.584  -0.3261  -0.6709  -0.0107
 ABU  CD   C  C      0   0.412  -1.6897   0.0445  -0.0083
 ABU  OE1  O  O      0  -0.610  -1.6995   1.2827  -0.1531
 ABU  OE2  O  OC    -1  -0.634  -2.6909  -0.6894   0.1352
 ABU  H    H  HNH2   0   0.334   3.3891   0.8503   0.7696
 ABU  HN2  H  HNH2   0   0.342   4.2028  -0.2305  -0.1051
 ABU  HA1  H  HCH2   0   0.206   2.2296  -1.2061  -0.9429
 ABU  HA2  H  HCH2   0   0.181   2.1979  -1.2462   0.8091
 ABU  HB1  H  HCH2   0   0.202   0.8936   0.9072   0.7979
 ABU  HB2  H  HCH2   0   0.205   0.8707   0.8590  -0.9511
 ABU  HG1  H  HCH2   0   0.219  -0.3091  -1.3607  -0.8637
 ABU  HG2  H  HCH2   0   0.215  -0.2773  -1.3165   0.8737

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
 ABU  N   CA   single  1.457  0.020  1.457
 ABU  N   H    single  0.860  0.020  1.020
 ABU  N   HN2  single  0.890  0.020  1.040
 ABU  CA  CB   single  1.521  0.020  1.521
 ABU  CA  HA1  single  0.970  0.020  1.090
 ABU  CA  HA2  single  0.970  0.020  1.090
 ABU  CB  CG   single  1.520  0.020  1.520
 ABU  CB  HB1  single  0.970  0.020  1.090
 ABU  CB  HB2  single  0.970  0.020  1.090
 ABU  CG  CD   single  1.540  0.020  1.540
 ABU  CG  HG1  single  0.970  0.020  1.090
 ABU  CG  HG2  single  0.970  0.020  1.090
 ABU  CD  OE1  deloc   1.247  0.020  1.247
 ABU  CD  OE2  deloc   1.250  0.020  1.250

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
 ABU  HN2  N   H    105.41  3.000
 ABU  HN2  N   CA   109.53  3.000
 ABU  H    N   CA   108.88  3.000
 ABU  HA2  CA  HA1  105.98  3.000
 ABU  HA2  CA  CB   108.92  3.000
 ABU  HA1  CA  CB   109.11  3.000
 ABU  HA2  CA  N    113.33  3.000
 ABU  HA1  CA  N    108.18  3.000
 ABU  CB   CA  N    111.12  3.000
 ABU  HB2  CB  HB1  106.20  3.000
 ABU  HB2  CB  CG   110.32  3.000
 ABU  HB1  CB  CG   109.73  3.000
 ABU  HB2  CB  CA   109.01  3.000
 ABU  HB1  CB  CA   109.02  3.000
 ABU  CG   CB  CA   112.36  3.000
 ABU  HG2  CG  HG1  104.85  3.000
 ABU  HG2  CG  CD   108.17  3.000
 ABU  HG1  CG  CD   107.89  3.000
 ABU  HG2  CG  CB   109.77  3.000
 ABU  HG1  CG  CB   109.49  3.000
 ABU  CD   CG  CB   116.08  3.000
 ABU  OE2  CD  OE1  126.18  3.000
 ABU  OE2  CD  CG   115.90  3.000
 ABU  OE1  CD  CG   117.92  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
 ABU  Var_01  CG   CB  CA  N   -179.55  30.0  3
 ABU  Var_02  CD   CG  CB  CA   179.87  30.0  3
 ABU  Var_03  OE1  CD  CG  CB     5.57  30.0  3
 ABU  Var_04  H    N   CA  CB    66.14  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
 ABU  plan-1  CG   0.020
 ABU  plan-1  CD   0.020
 ABU  plan-1  OE1  0.020
 ABU  plan-1  OE2  0.020

