# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Apr  3 13:53:55 2020
#   Inital geometry file: a 61 line input string
#   Ligand name: (1R,2S)-cyclohexane-1,2-dicarboxylic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OC(=O)[C@@H]1CCCC[C@@H]1C(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
 4FU  4FU  '(1R,2S)-cyclohexane-1,2-dicarboxylic acid'  ligand  22  12  .  2021-08-04  2021-08-04  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_4FU
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
 4FU  C7    C  C      0   0.419   0.6292   1.4810  -0.2306
 4FU  O7    O  O      0  -0.599  -0.1982   1.5785  -1.1588
 4FU  C8    C  CH1    0  -0.361   0.4620   0.3338   0.7906
 4FU  C9    C  CH2    0  -0.409   1.7988  -0.3601   1.0696
 4FU  C11   C  CH2    0  -0.430   2.2565  -1.2090  -0.1117
 4FU  C12   C  CH2    0  -0.426   1.1903  -2.2297  -0.4939
 4FU  C13   C  CH2    0  -0.405  -0.1569  -1.5646  -0.7640
 4FU  C14   C  CH1    0  -0.356  -0.6019  -0.6988   0.4107
 4FU  C15   C  C      0   0.437  -2.0072  -0.0921   0.2595
 4FU  OAB   O  O      0  -0.635  -2.3354   0.7806   1.0938
 4FU  O1    O  OC    -1  -0.631   1.5870   2.2621  -0.0321
 4FU  H8    H  HCH1   0   0.214   0.1364   0.8105   1.7225
 4FU  H9    H  HCH2   0   0.211   2.5568   0.3831   1.3222
 4FU  HAI   H  HCH2   0   0.193   1.6909  -1.0099   1.9465
 4FU  H112  H  HCH2   0   0.202   2.4649  -0.5603  -0.9702
 4FU  H111  H  HCH2   0   0.211   3.1974  -1.7139   0.1262
 4FU  HAG   H  HCH2   0   0.210   1.5113  -2.8054  -1.3670
 4FU  H12   H  HCH2   0   0.193   1.0780  -2.9497   0.3257
 4FU  HAL   H  HCH2   0   0.197  -0.0897  -0.9494  -1.6645
 4FU  HAK   H  HCH2   0   0.198  -0.9102  -2.3289  -0.9644
 4FU  H14   H  HCH1   0   0.193  -0.6834  -1.3760   1.2790
 4FU  O2    O  OC    -1  -0.624  -2.7561  -0.5591  -0.6254

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
 4FU  C11  C9    single  1.525  0.020  1.525
 4FU  C11  C12   single  1.525  0.020  1.525
 4FU  C9   C8    single  1.532  0.020  1.532
 4FU  C12  C13   single  1.527  0.020  1.527
 4FU  OAB  C15   deloc   1.251  0.020  1.251
 4FU  C8   C7    single  1.545  0.020  1.545
 4FU  C8   C14   single  1.531  0.020  1.531
 4FU  C7   O7    deloc   1.247  0.020  1.247
 4FU  C15  C14   single  1.538  0.020  1.538
 4FU  C13  C14   single  1.526  0.020  1.526
 4FU  C7   O1    deloc   1.252  0.020  1.252
 4FU  C8   H8    single  0.970  0.020  1.090
 4FU  C9   H9    single  0.970  0.020  1.090
 4FU  C9   HAI   single  0.970  0.020  1.090
 4FU  C11  H112  single  0.970  0.020  1.090
 4FU  C11  H111  single  0.970  0.020  1.090
 4FU  C12  HAG   single  0.970  0.020  1.090
 4FU  C12  H12   single  0.970  0.020  1.090
 4FU  C13  HAL   single  0.970  0.020  1.090
 4FU  C13  HAK   single  0.970  0.020  1.090
 4FU  C14  H14   single  0.970  0.020  1.090
 4FU  C15  O2    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
 4FU  O1    C7   C8    116.19  3.000
 4FU  O1    C7   O7    125.23  3.000
 4FU  C8    C7   O7    118.57  3.000
 4FU  H8    C8   C14   107.33  3.000
 4FU  H8    C8   C9    107.54  3.000
 4FU  C14   C8   C9    110.26  3.000
 4FU  H8    C8   C7    105.73  3.000
 4FU  C14   C8   C7    114.34  3.000
 4FU  C9    C8   C7    111.24  3.000
 4FU  HAI   C9   H9    106.67  3.000
 4FU  HAI   C9   C11   108.61  3.000
 4FU  H9    C9   C11   110.49  3.000
 4FU  HAI   C9   C8    109.16  3.000
 4FU  H9    C9   C8    109.87  3.000
 4FU  C11   C9   C8    111.90  3.000
 4FU  H111  C11  H112  106.25  3.000
 4FU  H111  C11  C12   110.30  3.000
 4FU  H112  C11  C12   109.44  3.000
 4FU  H111  C11  C9    110.28  3.000
 4FU  H112  C11  C9    109.54  3.000
 4FU  C12   C11  C9    110.92  3.000
 4FU  H12   C12  HAG   106.32  3.000
 4FU  H12   C12  C13   109.14  3.000
 4FU  HAG   C12  C13   110.30  3.000
 4FU  H12   C12  C11   108.89  3.000
 4FU  HAG   C12  C11   110.32  3.000
 4FU  C13   C12  C11   111.70  3.000
 4FU  HAK   C13  HAL   106.58  3.000
 4FU  HAK   C13  C14   109.72  3.000
 4FU  HAL   C13  C14   109.45  3.000
 4FU  HAK   C13  C12   109.66  3.000
 4FU  HAL   C13  C12   109.69  3.000
 4FU  C14   C13  C12   111.62  3.000
 4FU  H14   C14  C15   104.58  3.000
 4FU  H14   C14  C13   106.20  3.000
 4FU  C15   C14  C13   114.50  3.000
 4FU  H14   C14  C8    105.66  3.000
 4FU  C13   C14  C8    111.79  3.000
 4FU  C15   C14  C8    113.16  3.000
 4FU  O2    C15  OAB   125.13  3.000
 4FU  O2    C15  C14   118.01  3.000
 4FU  OAB   C15  C14   116.70  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
 4FU  Var_01  C12  C11  C9   C8   -55.91  30.0  1
 4FU  Var_02  C13  C12  C11  C9    54.63  30.0  1
 4FU  Var_03  C14  C13  C12  C11  -54.21  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
 4FU  chir_01  C8   C9  C7   C14  negativ
 4FU  chir_02  C14  C8  C15  C13  negativ

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
 4FU  plan-1  C7   0.020
 4FU  plan-1  O7   0.020
 4FU  plan-1  C8   0.020
 4FU  plan-1  O1   0.020
 4FU  plan-2  C14  0.020
 4FU  plan-2  C15  0.020
 4FU  plan-2  OAB  0.020
 4FU  plan-2  O2   0.020

