# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Apr 30 06:57:56 2020
#   Inital geometry file: a 53 line input string
#   Ligand name: (1R,2R,3S)-3-methylcyclohexane-1,2-diol
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: C[C@H]1CCC[C@@H](O)[C@@H]1O
#
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
 Q6Z  Q6Z  (1R,2R,3S)-3-methylcyclohexane-1,2-diol  ligand  23  9  .  2021-08-20  2021-08-20  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_Q6Z
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
 Q6Z  O1    O  OH1   0  -0.685   2.3588  -0.7326   0.2846
 Q6Z  CAR   C  CH1   0   0.036   1.2437  -0.0248  -0.2271
 Q6Z  CAW   C  CH2   0  -0.471   1.2205   1.4253   0.2352
 Q6Z  CAV   C  CH2   0  -0.445  -0.0366   2.1291  -0.2608
 Q6Z  CAU   C  CH2   0  -0.419  -1.2894   1.3757   0.1683
 Q6Z  CAT   C  CH1   0  -0.268  -1.2708  -0.0873  -0.2755
 Q6Z  CAA   C  CH3   0  -0.653  -2.5338  -0.8084   0.1809
 Q6Z  CAS   C  CH1   0   0.085  -0.0047  -0.7693   0.2363
 Q6Z  OAX   O  OH1   0  -0.682   0.0076  -2.1052  -0.2167
 Q6Z  H1    H  HOH1  0   0.453   3.1484  -0.4288  -0.1727
 Q6Z  HAR   H  HCH1  0   0.195   1.2551  -0.0434  -1.3283
 Q6Z  HAW1  H  HCH2  0   0.218   1.2578   1.4564   1.3298
 Q6Z  HAW2  H  HCH2  0   0.234   2.1158   1.9404  -0.1253
 Q6Z  HAS   H  HCH1  0   0.180  -0.0242  -0.7352   1.3408
 Q6Z  HAV1  H  HCH2  0   0.235  -0.0651   3.1551   0.1118
 Q6Z  HAV2  H  HCH2  0   0.216  -0.0102   2.1973  -1.3534
 Q6Z  HAU1  H  HCH2  0   0.211  -1.3869   1.4193   1.2595
 Q6Z  HAU2  H  HCH2  0   0.232  -2.1799   1.8635  -0.2368
 Q6Z  HAT   H  HCH1  0   0.215  -1.2376  -0.1080  -1.3732
 Q6Z  HAA1  H  HCH3  0   0.225  -3.4209  -0.3008  -0.2012
 Q6Z  HAA2  H  HCH3  0   0.232  -2.5688  -1.8398  -0.1672
 Q6Z  HAA3  H  HCH3  0   0.212  -2.6055  -0.8198   1.2714
 Q6Z  HAX   H  HOH1  0   0.443   0.8552  -2.4881   0.0336

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
 Q6Z  O1   CAR   single  1.416  0.020  1.416
 Q6Z  CAR  CAW   single  1.522  0.020  1.522
 Q6Z  CAR  CAS   single  1.526  0.020  1.526
 Q6Z  CAW  CAV   single  1.524  0.020  1.524
 Q6Z  CAV  CAU   single  1.524  0.020  1.524
 Q6Z  CAU  CAT   single  1.529  0.020  1.529
 Q6Z  CAT  CAA   single  1.524  0.020  1.524
 Q6Z  CAT  CAS   single  1.527  0.020  1.527
 Q6Z  CAS  OAX   single  1.411  0.020  1.411
 Q6Z  O1   H1    single  0.850  0.020  0.980
 Q6Z  CAR  HAR   single  0.970  0.020  1.090
 Q6Z  CAW  HAW1  single  0.970  0.020  1.090
 Q6Z  CAW  HAW2  single  0.970  0.020  1.090
 Q6Z  CAS  HAS   single  0.970  0.020  1.090
 Q6Z  CAV  HAV1  single  0.970  0.020  1.090
 Q6Z  CAV  HAV2  single  0.970  0.020  1.090
 Q6Z  CAU  HAU1  single  0.970  0.020  1.090
 Q6Z  CAU  HAU2  single  0.970  0.020  1.090
 Q6Z  CAT  HAT   single  0.970  0.020  1.090
 Q6Z  CAA  HAA1  single  0.970  0.020  1.090
 Q6Z  CAA  HAA2  single  0.970  0.020  1.090
 Q6Z  CAA  HAA3  single  0.970  0.020  1.090
 Q6Z  OAX  HAX   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
 Q6Z  H1    O1   CAR   108.46  3.000
 Q6Z  HAR   CAR  CAS   107.69  3.000
 Q6Z  HAR   CAR  CAW   108.66  3.000
 Q6Z  CAS   CAR  CAW   111.11  3.000
 Q6Z  HAR   CAR  O1    110.16  3.000
 Q6Z  CAS   CAR  O1    106.89  3.000
 Q6Z  CAW   CAR  O1    112.23  3.000
 Q6Z  HAW2  CAW  HAW1  106.74  3.000
 Q6Z  HAW2  CAW  CAV   110.51  3.000
 Q6Z  HAW1  CAW  CAV   109.89  3.000
 Q6Z  HAW2  CAW  CAR   109.64  3.000
 Q6Z  HAW1  CAW  CAR   109.27  3.000
 Q6Z  CAV   CAW  CAR   110.72  3.000
 Q6Z  HAV2  CAV  HAV1  106.41  3.000
 Q6Z  HAV2  CAV  CAU   109.36  3.000
 Q6Z  HAV1  CAV  CAU   110.31  3.000
 Q6Z  HAV2  CAV  CAW   109.50  3.000
 Q6Z  HAV1  CAV  CAW   110.15  3.000
 Q6Z  CAU   CAV  CAW   111.00  3.000
 Q6Z  HAU2  CAU  HAU1  106.18  3.000
 Q6Z  HAU2  CAU  CAT   109.23  3.000
 Q6Z  HAU1  CAU  CAT   109.15  3.000
 Q6Z  HAU2  CAU  CAV   110.17  3.000
 Q6Z  HAU1  CAU  CAV   109.49  3.000
 Q6Z  CAT   CAU  CAV   112.43  3.000
 Q6Z  HAT   CAT  CAS   107.55  3.000
 Q6Z  HAT   CAT  CAA   108.39  3.000
 Q6Z  CAS   CAT  CAA   112.06  3.000
 Q6Z  HAT   CAT  CAU   107.96  3.000
 Q6Z  CAS   CAT  CAU   109.89  3.000
 Q6Z  CAA   CAT  CAU   110.84  3.000
 Q6Z  HAA3  CAA  HAA2  107.88  3.000
 Q6Z  HAA3  CAA  HAA1  107.52  3.000
 Q6Z  HAA2  CAA  HAA1  107.60  3.000
 Q6Z  HAA3  CAA  CAT   110.98  3.000
 Q6Z  HAA2  CAA  CAT   112.27  3.000
 Q6Z  HAA1  CAA  CAT   110.41  3.000
 Q6Z  HAS   CAS  OAX   110.51  3.000
 Q6Z  HAS   CAS  CAT   107.86  3.000
 Q6Z  OAX   CAS  CAT   108.82  3.000
 Q6Z  HAS   CAS  CAR   107.64  3.000
 Q6Z  OAX   CAS  CAR   110.94  3.000
 Q6Z  CAT   CAS  CAR   111.03  3.000
 Q6Z  HAX   OAX  CAS   107.50  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
 Q6Z  Var_01  CAU  CAV  CAW  CAR   55.09  30.0  1
 Q6Z  Var_02  CAT  CAU  CAV  CAW  -55.06  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
 Q6Z  chir_01  CAR  O1   CAW  CAS  positiv
 Q6Z  chir_02  CAT  CAS  CAA  CAU  negativ
 Q6Z  chir_03  CAS  OAX  CAT  CAR  positiv

