# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Aug  4 04:52:00 2022
#   Inital geometry file: a 34 line input string
#   Ligand name: cyclopropanecarboxylic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OC(=O)C1CC1
#
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
 ZPJ  ZPJ  "cyclopropanecarboxylic acid"  ligand  11  6  .  2022-08-11  2022-09-22
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_ZPJ
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
 ZPJ  C01  C  CH2    0  -0.476  11.7502  48.9732  50.3083
 ZPJ  C02  C  CH2    0  -0.477  10.7707  49.9246  49.7146
 ZPJ  C03  C  CH1    0  -0.395  11.3004  48.7860  48.8849
 ZPJ  C04  C  C      0   0.411  12.2602  49.0829  47.7469
 ZPJ  O05  O  O      0  -0.615  12.1375  48.3754  46.7259
 ZPJ  O06  O  OC    -1  -0.612  13.0819  50.0075  47.9200
 ZPJ  H1   H  HCH2   0   0.235  11.3919  48.2694  51.0490
 ZPJ  H2   H  HCH2   0   0.233  12.7631  49.3181  50.4706
 ZPJ  H3   H  HCH2   0   0.234  11.1145  50.9206  49.4672
 ZPJ  H4   H  HCH2   0   0.236   9.7413  49.8745  50.0468
 ZPJ  H5   H  HCH1   0   0.225  10.6084  47.9680  48.7141

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
 ZPJ  O05  C04  deloc   1.248  0.020  1.248
 ZPJ  C04  O06  deloc   1.249  0.020  1.249
 ZPJ  C04  C03  single  1.518  0.020  1.518
 ZPJ  C03  C02  single  1.505  0.020  1.505
 ZPJ  C03  C01  single  1.504  0.020  1.504
 ZPJ  C02  C01  single  1.489  0.020  1.489
 ZPJ  C01  H1   single  0.970  0.020  1.090
 ZPJ  C01  H2   single  0.970  0.020  1.090
 ZPJ  C02  H3   single  0.970  0.020  1.090
 ZPJ  C02  H4   single  0.970  0.020  1.090
 ZPJ  C03  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
 ZPJ  H2   C01  H1   114.47  3.000
 ZPJ  H2   C01  C03  117.48  3.000
 ZPJ  H1   C01  C03  117.86  3.000
 ZPJ  H2   C01  C02  118.16  3.000
 ZPJ  H1   C01  C02  118.06  3.000
 ZPJ  C03  C01  C02   60.37  3.000
 ZPJ  H4   C02  H3   114.50  3.000
 ZPJ  H4   C02  C03  117.95  3.000
 ZPJ  H3   C02  C03  117.28  3.000
 ZPJ  H4   C02  C01  118.26  3.000
 ZPJ  H3   C02  C01  118.04  3.000
 ZPJ  C03  C02  C01   60.32  3.000
 ZPJ  H5   C03  C04  115.64  3.000
 ZPJ  H5   C03  C02  115.64  3.000
 ZPJ  C04  C03  C02  119.19  3.000
 ZPJ  H5   C03  C01  115.69  3.000
 ZPJ  C02  C03  C01   59.30  3.000
 ZPJ  C04  C03  C01  119.73  3.000
 ZPJ  O06  C04  O05  126.70  3.000
 ZPJ  O06  C04  C03  117.18  3.000
 ZPJ  O05  C04  C03  116.11  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
 ZPJ  Var_01  C04  C03  C02  C01  -109.20  30.0  1
 ZPJ  Var_02  H3   C02  C03  C01   108.36  30.0  1
 ZPJ  Var_03  H4   C02  C03  C01  -108.33  30.0  1
 ZPJ  Var_04  H5   C03  C02  C01   105.92  30.0  1
 ZPJ  Var_05  H1   C01  C03  C02   108.15  30.0  1
 ZPJ  Var_06  H2   C01  C03  C02  -108.43  30.0  1
 ZPJ  Var_07  O05  C04  C03  C01   147.22  30.0  2
 ZPJ  Var_08  O06  C04  C03  C01   -33.18  30.0  2
 ZPJ  Var_09  O05  C04  C03  C02  -143.53  30.0  2
 ZPJ  Var_10  O06  C04  C03  C02    36.07  30.0  2
 ZPJ  Var_11  H3   C02  C03  C04    -0.84  30.0  1
 ZPJ  Var_12  H4   C02  C03  C04   142.47  30.0  1
 ZPJ  Var_13  H1   C01  C03  C04  -143.54  30.0  1
 ZPJ  Var_14  H2   C01  C03  C04    -0.12  30.0  1
 ZPJ  Var_15  H5   C03  C04  O05     1.34  30.0  3
 ZPJ  Var_16  H5   C03  C04  O06  -179.05  30.0  3

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
 ZPJ  chir_01  C03  C04  C02  C01  both

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
 ZPJ  plan-1  C03  0.020
 ZPJ  plan-1  C04  0.020
 ZPJ  plan-1  O05  0.020
 ZPJ  plan-1  O06  0.020

