# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun Apr 26 02:08:42 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  24  12  .  2021-08-05  2021-08-05  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

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   0.561   0.6539   1.4643  -0.2114
 4FU  O7    O  O     0  -0.441   0.2263   1.4331  -1.3393
 4FU  C8    C  CH1   0  -0.370   0.5353   0.3598   0.8125
 4FU  C9    C  CH2   0  -0.438   1.8961  -0.3307   1.0137
 4FU  C11   C  CH2   0  -0.439   2.2843  -1.2068  -0.1696
 4FU  C12   C  CH2   0  -0.435   1.2076  -2.2490  -0.4393
 4FU  C13   C  CH2   0  -0.424  -0.1517  -1.6067  -0.6961
 4FU  C14   C  CH1   0  -0.397  -0.5436  -0.6633   0.4485
 4FU  C15   C  C     0   0.584  -1.8784   0.0209   0.2639
 4FU  OAB   O  O     0  -0.447  -2.1261   1.1431   0.6342
 4FU  O1    O  OH1   0  -0.596   1.3251   2.5051   0.2716
 4FU  H8    H  HCH1  0   0.293   0.2640   0.8317   1.7606
 4FU  H9    H  HCH2  0   0.251   2.6660   0.4152   1.2177
 4FU  HAI   H  HCH2  0   0.241   1.8247  -0.9501   1.9127
 4FU  H112  H  HCH2  0   0.220   2.4381  -0.5943  -1.0643
 4FU  H111  H  HCH2  0   0.239   3.2396  -1.6942   0.0371
 4FU  HAG   H  HCH2  0   0.236   1.4814  -2.8690  -1.2954
 4FU  H12   H  HCH2  0   0.215   1.1347  -2.9210   0.4224
 4FU  HAL   H  HCH2  0   0.235  -0.1295  -1.0655  -1.6431
 4FU  HAK   H  HCH2  0   0.243  -0.9040  -2.3898  -0.7958
 4FU  H14   H  HCH1  0   0.299  -0.6748  -1.2923   1.3415
 4FU  O2    O  OH1   0  -0.590  -2.7848  -0.7611  -0.3070
 4FU  H1    H  HOH1  0   0.478   1.4232   3.1826  -0.4141
 4FU  H2    H  HOH1  0   0.481  -3.6320  -0.2937  -0.3619

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  1.523  0.020  1.523
 4FU  C11  C12   single  1.523  0.020  1.523
 4FU  C9   C8    single  1.539  0.020  1.539
 4FU  C12  C13   single  1.525  0.020  1.525
 4FU  OAB  C15   double  1.207  0.020  1.207
 4FU  C8   C7    single  1.511  0.020  1.511
 4FU  C8   C14   single  1.531  0.020  1.531
 4FU  C7   O7    double  1.207  0.020  1.207
 4FU  C15  C14   single  1.511  0.020  1.511
 4FU  C13  C14   single  1.534  0.020  1.534
 4FU  C7   O1    single  1.329  0.020  1.329
 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    single  1.326  0.020  1.326
 4FU  O1   H1    single  0.850  0.020  0.980
 4FU  O2   H2    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
 4FU  O1    C7   C8    111.46  3.000
 4FU  O1    C7   O7    122.60  3.000
 4FU  C8    C7   O7    125.93  3.000
 4FU  H8    C8   C14   108.65  3.000
 4FU  H8    C8   C9    107.44  3.000
 4FU  C14   C8   C9    110.76  3.000
 4FU  H8    C8   C7    106.96  3.000
 4FU  C14   C8   C7    112.51  3.000
 4FU  C9    C8   C7    110.31  3.000
 4FU  HAI   C9   H9    106.23  3.000
 4FU  HAI   C9   C11   109.24  3.000
 4FU  H9    C9   C11   111.02  3.000
 4FU  HAI   C9   C8    107.67  3.000
 4FU  H9    C9   C8    109.97  3.000
 4FU  C11   C9   C8    112.46  3.000
 4FU  H111  C11  H112  106.35  3.000
 4FU  H111  C11  C12   110.27  3.000
 4FU  H112  C11  C12   109.71  3.000
 4FU  H111  C11  C9    109.44  3.000
 4FU  H112  C11  C9    110.42  3.000
 4FU  C12   C11  C9    110.56  3.000
 4FU  H12   C12  HAG   106.57  3.000
 4FU  H12   C12  C13   109.36  3.000
 4FU  HAG   C12  C13   109.31  3.000
 4FU  H12   C12  C11   109.13  3.000
 4FU  HAG   C12  C11   110.50  3.000
 4FU  C13   C12  C11   111.83  3.000
 4FU  HAK   C13  HAL   106.91  3.000
 4FU  HAK   C13  C14   109.49  3.000
 4FU  HAL   C13  C14   110.35  3.000
 4FU  HAK   C13  C12   109.13  3.000
 4FU  HAL   C13  C12   109.69  3.000
 4FU  C14   C13  C12   111.16  3.000
 4FU  H14   C14  C15   104.64  3.000
 4FU  H14   C14  C13   106.52  3.000
 4FU  C15   C14  C13   114.38  3.000
 4FU  H14   C14  C8    105.86  3.000
 4FU  C13   C14  C8    114.10  3.000
 4FU  C15   C14  C8    110.43  3.000
 4FU  O2    C15  OAB   122.67  3.000
 4FU  O2    C15  C14   112.91  3.000
 4FU  OAB   C15  C14   124.37  3.000
 4FU  H1    O1   C7    109.96  3.000
 4FU  H2    O2   C15   109.72  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  CONST_01  H1   O1   C7   C8   180.00   0.0  0
 4FU  CONST_02  H2   O2   C15  C14  180.00   0.0  0
 4FU  Var_01    C12  C11  C9   C8   -56.67  30.0  1
 4FU  Var_02    C13  C12  C11  C9    57.32  30.0  1
 4FU  Var_03    C14  C13  C12  C11  -54.18  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
 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-1  H1   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
 4FU  plan-2  H2   0.020

