# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon May  4 09:44:47 2020
#   Inital geometry file: a 48 line input string
#   Ligand name: methyl 4-aminobutanoate
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COC(=O)CCCN
#
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
 GVE  GVE  'methyl 4-aminobutanoate  '  peptide  19  8  .  2022-03-18  2022-07-25
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_GVE
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
 GVE  N     N  NH2   0  -0.800   3.8474   0.2943  -0.0146
 GVE  CA    C  CH2   0  -0.272   2.6737  -0.5663   0.0042
 GVE  CB    C  CH2   0  -0.430   1.3994   0.2646  -0.0280
 GVE  CG    C  CH2   0  -0.584   0.1616  -0.6160   0.0083
 GVE  CD    C  C     0   0.602  -1.1310   0.1531  -0.0384
 GVE  OE1   O  O2    0  -0.457  -2.1799  -0.6566   0.0548
 GVE  OE2   O  O     0  -0.453  -1.2277   1.3500  -0.1487
 GVE  CH3   C  CH3   0  -0.424  -3.4780  -0.0652   0.0130
 GVE  HN1   H  HNH2  0   0.338   3.8947   0.8072   0.8578
 GVE  HN2   H  HNH2  0   0.347   4.6832  -0.2755  -0.0384
 GVE  HA1   H  HCH2  0   0.216   2.7042  -1.2076  -0.8813
 GVE  HA2   H  HCH2  0   0.191   2.6389  -1.2426   0.8711
 GVE  HB1   H  HCH2  0   0.226   1.3926   0.9479   0.8264
 GVE  HB2   H  HCH2  0   0.229   1.4002   0.8844  -0.9275
 GVE  HG1   H  HCH2  0   0.275   0.1666  -1.3187  -0.8317
 GVE  HG2   H  HCH2  0   0.273   0.1575  -1.2388   0.9085
 GVE  HH31  H  HCH3  0   0.237  -3.6188   0.6513   0.8220
 GVE  HH32  H  HCH3  0   0.237  -3.6597   0.4311  -0.9403
 GVE  HH33  H  HCH3  0   0.251  -4.1829  -0.8827   0.1320

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
 GVE  N    CA    single  1.458  0.019  1.458
 GVE  N    HN1   single  0.890  0.020  1.040
 GVE  N    HN2   single  0.890  0.020  1.040
 GVE  CA   CB    single  1.521  0.033  1.521
 GVE  CA   HA1   single  0.970  0.020  1.090
 GVE  CA   HA2   single  0.970  0.020  1.090
 GVE  CB   CG    single  1.520  0.020  1.520
 GVE  CB   HB1   single  0.970  0.020  1.090
 GVE  CB   HB2   single  0.970  0.020  1.090
 GVE  CG   CD    single  1.505  0.020  1.505
 GVE  CG   HG1   single  0.970  0.020  1.090
 GVE  CG   HG2   single  0.970  0.020  1.090
 GVE  CD   OE1   single  1.328  0.020  1.328
 GVE  CD   OE2   double  1.206  0.020  1.206
 GVE  OE1  CH3   single  1.427  0.020  1.427
 GVE  CH3  HH31  single  0.970  0.020  1.090
 GVE  CH3  HH32  single  0.970  0.020  1.090
 GVE  CH3  HH33  single  0.970  0.020  1.090

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
 GVE  HN2   N    HN1   105.47  3.000
 GVE  HN2   N    CA    109.48  3.000
 GVE  HN1   N    CA    109.02  3.000
 GVE  HA2   CA   HA1   106.16  3.000
 GVE  HA2   CA   CB    109.02  3.000
 GVE  HA1   CA   CB    109.06  3.000
 GVE  HA2   CA   N     113.52  3.000
 GVE  HA1   CA   N     108.28  3.000
 GVE  CB    CA   N     110.40  1.500
 GVE  HB2   CB   HB1   106.78  3.000
 GVE  HB2   CB   CG    110.43  3.000
 GVE  HB1   CB   CG    109.77  3.000
 GVE  HB2   CB   CA    109.06  3.000
 GVE  HB1   CB   CA    109.26  3.000
 GVE  CG    CB   CA    111.42  3.000
 GVE  HG2   CG   HG1   105.41  3.000
 GVE  HG2   CG   CD    108.25  3.000
 GVE  HG1   CG   CD    107.94  3.000
 GVE  HG2   CG   CB    110.64  3.000
 GVE  HG1   CG   CB    110.48  3.000
 GVE  CD    CG   CB    113.76  3.000
 GVE  OE2   CD   OE1   123.24  3.000
 GVE  OE2   CD   CG    125.38  3.000
 GVE  OE1   CD   CG    111.39  3.000
 GVE  CH3   OE1  CD    117.62  3.000
 GVE  HH33  CH3  HH32  109.30  3.000
 GVE  HH33  CH3  HH31  109.25  3.000
 GVE  HH32  CH3  HH31  109.17  3.000
 GVE  HH33  CH3  OE1   105.98  3.000
 GVE  HH32  CH3  OE1   111.47  3.000
 GVE  HH31  CH3  OE1   111.60  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
 GVE  Var_01  CG    CB   CA   N   -179.30  30.0  3
 GVE  Var_02  CD    CG   CB   CA  -179.29  30.0  3
 GVE  Var_03  OE1   CD   CG   CB  -177.26  30.0  3
 GVE  Var_04  HN1   N    CA   CB    67.83  30.0  3
 GVE  Var_05  HH31  CH3  OE1  CD   -59.56  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
 GVE  plan-1  CG   0.020
 GVE  plan-1  CD   0.020
 GVE  plan-1  OE1  0.020
 GVE  plan-1  OE2  0.020

