# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Sep 21 04:24:52 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  13  7  .  2022-09-16  2022-11-17
;
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  -0.564  10.5400  49.6327  49.2329
 A8G  C02  C  C     0  -0.139  11.4607  49.5377  50.4513
 A8G  C04  C  C     0  -0.038  11.2715  48.3543  48.7810
 A8G  C05  C  C     0   0.509  12.0912  48.5368  47.5269
 A8G  O03  O  O     0  -0.502  12.0177  48.2980  49.9859
 A8G  O06  O  O     0  -0.440  11.5989  48.4741  46.4283
 A8G  O07  O  OH1   0  -0.576  13.3640  48.8046  47.7619
 A8G  H1   H  H     0   0.270  10.6563  50.5117  48.6018
 A8G  H2   H  H     0   0.273   9.4837  49.4797  49.4419
 A8G  H3   H  H     0   0.223  12.2140  50.3265  50.5254
 A8G  H4   H  H     0   0.228  10.9635  49.4329  51.4177
 A8G  H5   H  H     0   0.274  10.6269  47.4806  48.6398
 A8G  H6   H  HOH1  0   0.481  13.8313  48.9421  46.9231

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  double  1.205  0.020  1.205
 A8G  C05  O07  single  1.322  0.020  1.322
 A8G  C05  C04  single  1.509  0.020  1.509
 A8G  C04  C01  single  1.541  0.020  1.541
 A8G  C04  O03  single  1.418  0.020  1.418
 A8G  C01  C02  single  1.530  0.020  1.530
 A8G  O03  C02  single  1.437  0.020  1.437
 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
 A8G  O07  H6   single  0.850  0.020  0.980

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   109.20  3.000
 A8G  H2   C01  C04  113.62  3.000
 A8G  H1   C01  C04  116.70  3.000
 A8G  H2   C01  C02  115.00  3.000
 A8G  H1   C01  C02  116.59  3.000
 A8G  C04  C01  C02   84.05  3.000
 A8G  H4   C02  H3   108.84  3.000
 A8G  H4   C02  O03  112.36  3.000
 A8G  H3   C02  O03  112.17  3.000
 A8G  H4   C02  C01  115.90  3.000
 A8G  H3   C02  C01  115.08  3.000
 A8G  O03  C02  C01   91.66  3.000
 A8G  H5   C04  O03  112.80  3.000
 A8G  H5   C04  C05  108.00  3.000
 A8G  O03  C04  C05  115.14  3.000
 A8G  H5   C04  C01  114.86  3.000
 A8G  O03  C04  C01   91.92  3.000
 A8G  C05  C04  C01  113.66  3.000
 A8G  O07  C05  O06  124.46  3.000
 A8G  O07  C05  C04  113.56  3.000
 A8G  O06  C05  C04  121.95  3.000
 A8G  C04  O03  C02   92.12  3.000
 A8G  H6   O07  C05  109.81  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  CONST_01  H6   O07  C05  C04   180.00   0.0  0
 A8G  CONST_02  H6   O07  C05  O06     0.00   0.0  0
 A8G  Var_01    C04  O03  C02  C01     3.94  30.0  1
 A8G  Var_02    H3   C02  C01  C04   111.85  30.0  1
 A8G  Var_03    H4   C02  C01  C04  -119.57  30.0  1
 A8G  Var_04    H3   C02  O03  C04  -114.08  30.0  1
 A8G  Var_05    H4   C02  O03  C04   122.91  30.0  1
 A8G  Var_06    H1   C01  C02  O03  -120.58  30.0  1
 A8G  Var_07    H2   C01  C02  O03   109.69  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
 A8G  plan-1  H6   0.020

