# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Jul 30 06:46:30 2022
#   Inital geometry file: a 36 line input string
#   Ligand name: (2S)-oxetane-2-carboxylic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OC(=O)[C@@H]1CCO1
#
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
 A8G  A8G  "(2S)-oxetane-2-carboxylic acid"  ligand  12  7  .  2022-09-16  2022-09-22
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_A8G
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
 A8G  C01  C  C    0  -0.561  10.5610  49.6108  49.1798
 A8G  C02  C  C    0  -0.135  11.4208  49.5471  50.4429
 A8G  C04  C  C    0  -0.042  11.3489  48.3589  48.7611
 A8G  C05  C  C    0   0.368  12.1953  48.5096  47.4914
 A8G  O03  O  O    0  -0.521  12.0685  48.3506  50.0060
 A8G  O06  O  O    0  -0.617  11.5111  48.6202  46.4527
 A8G  O07  O  OC  -1  -0.595  13.4328  48.5137  47.5967
 A8G  H1   H  H    0   0.242  10.7017  50.4888  48.5509
 A8G  H2   H  H    0   0.244   9.4943  49.4591  49.3383
 A8G  H3   H  H    0   0.202  12.1209  50.3798  50.5705
 A8G  H4   H  H    0   0.204  10.8742  49.4124  51.3811
 A8G  H5   H  H    0   0.212  10.7252  47.4607  48.6642

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
 A8G  O06  C05  deloc   1.249  0.020  1.249
 A8G  C05  O07  deloc   1.242  0.020  1.242
 A8G  C05  C04  single  1.533  0.020  1.533
 A8G  C04  C01  single  1.537  0.020  1.537
 A8G  C04  O03  single  1.438  0.020  1.438
 A8G  C01  C02  single  1.529  0.020  1.529
 A8G  O03  C02  single  1.429  0.020  1.429
 A8G  C01  H1   single  0.970  0.020  1.090
 A8G  C01  H2   single  0.970  0.020  1.090
 A8G  C02  H3   single  0.970  0.020  1.090
 A8G  C02  H4   single  0.970  0.020  1.090
 A8G  C04  H5   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
 A8G  H2   C01  H1   108.84  3.000
 A8G  H2   C01  C04  115.35  3.000
 A8G  H1   C01  C04  115.65  3.000
 A8G  H2   C01  C02  115.13  3.000
 A8G  H1   C01  C02  115.97  3.000
 A8G  C04  C01  C02   84.43  3.000
 A8G  H4   C02  H3   108.24  3.000
 A8G  H4   C02  O03  112.68  3.000
 A8G  H3   C02  O03  112.48  3.000
 A8G  H4   C02  C01  115.63  3.000
 A8G  H3   C02  C01  115.08  3.000
 A8G  O03  C02  C01   92.13  3.000
 A8G  H5   C04  O03  110.86  3.000
 A8G  H5   C04  C05  108.72  3.000
 A8G  O03  C04  C05  116.18  3.000
 A8G  H5   C04  C01  113.52  3.000
 A8G  O03  C04  C01   91.45  3.000
 A8G  C05  C04  C01  115.37  3.000
 A8G  O07  C05  O06  128.04  3.000
 A8G  O07  C05  C04  118.69  3.000
 A8G  O06  C05  C04  113.27  3.000
 A8G  C04  O03  C02   91.89  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
 A8G  Var_01  C04  O03  C02  C01     2.40  30.0  1
 A8G  Var_02  H3   C02  C01  C04   113.84  30.0  1
 A8G  Var_03  H4   C02  C01  C04  -118.73  30.0  1
 A8G  Var_04  H3   C02  O03  C04  -115.92  30.0  1
 A8G  Var_05  H4   C02  O03  C04   121.39  30.0  1
 A8G  Var_06  H1   C01  C02  O03  -118.13  30.0  1
 A8G  Var_07  H2   C01  C02  O03   113.18  30.0  1

loop_
_chem_comp_chir.comp_id
_chem_comp_chir.id
_chem_comp_chir.atom_id_centre
_chem_comp_chir.atom_id_1
_chem_comp_chir.atom_id_2
_chem_comp_chir.atom_id_3
_chem_comp_chir.volume_sign
 A8G  chir_01  C04  C05  C01  O03  positiv

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
 A8G  plan-1  C04  0.020
 A8G  plan-1  C05  0.020
 A8G  plan-1  O06  0.020
 A8G  plan-1  O07  0.020

