# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Apr 16 17:34:27 2020
#   Inital geometry file: a 58 line input string
#   Ligand name: (1~{R},2~{S})-2-methylcyclohexane-1-carboxylic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: C[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
 8EZ  8EZ  '(1~{R},2~{S})-2-methylcyclohexane-1-carboxylic acid'  ligand  23  10  .  2021-08-06  2021-08-06  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_8EZ
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
 8EZ  C01   C  CH3    0  -0.668   0.3256   1.7340   0.9571
 8EZ  C02   C  CH1    0  -0.222   0.4533   1.0117  -0.3830
 8EZ  C03   C  CH2    0  -0.419   1.9197   0.7670  -0.7501
 8EZ  C04   C  CH2    0  -0.432   2.5744  -0.3020   0.1201
 8EZ  C05   C  CH2    0  -0.429   1.7810  -1.6027   0.0632
 8EZ  C06   C  CH2    0  -0.414   0.3182  -1.3841   0.4400
 8EZ  C07   C  CH1    0  -0.354  -0.3311  -0.3137  -0.4320
 8EZ  C08   C  C      0   0.420  -1.8266  -0.0793  -0.1431
 8EZ  O09   O  O      0  -0.628  -2.4133   0.7248  -0.9006
 8EZ  O10   O  OC    -1  -0.604  -2.3474  -0.6933   0.8100
 8EZ  H013  H  HCH3   0   0.218   0.8829   2.6734   0.9366
 8EZ  H011  H  HCH3   0   0.225  -0.7128   1.9796   1.1841
 8EZ  H012  H  HCH3   0   0.215   0.7152   1.1489   1.7912
 8EZ  H021  H  HCH1   0   0.210   0.0225   1.6694  -1.1432
 8EZ  H031  H  HCH2   0   0.209   1.9740   0.4462  -1.7969
 8EZ  H032  H  HCH2   0   0.214   2.4820   1.7040  -0.6879
 8EZ  H042  H  HCH2   0   0.220   3.6038  -0.4700  -0.2079
 8EZ  H041  H  HCH2   0   0.208   2.6383   0.0445   1.1568
 8EZ  H052  H  HCH2   0   0.199   1.8337  -2.0047  -0.9556
 8EZ  H051  H  HCH2   0   0.217   2.2335  -2.3553   0.7149
 8EZ  H061  H  HCH2   0   0.212  -0.2331  -2.3223   0.3429
 8EZ  H062  H  HCH2   0   0.200   0.2483  -1.1070   1.4962
 8EZ  H071  H  HCH1   0   0.205  -0.2662  -0.6621  -1.4738

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
 8EZ  C01  C02   single  1.528  0.020  1.528
 8EZ  C02  C03   single  1.531  0.020  1.531
 8EZ  C02  C07   single  1.541  0.020  1.541
 8EZ  C03  C04   single  1.526  0.020  1.526
 8EZ  C07  C06   single  1.526  0.020  1.526
 8EZ  C07  C08   single  1.541  0.020  1.541
 8EZ  C04  C05   single  1.525  0.020  1.525
 8EZ  C06  C05   single  1.526  0.020  1.526
 8EZ  C08  O09   deloc   1.251  0.020  1.251
 8EZ  C08  O10   deloc   1.248  0.020  1.248
 8EZ  C01  H013  single  0.970  0.020  1.090
 8EZ  C01  H011  single  0.970  0.020  1.090
 8EZ  C01  H012  single  0.970  0.020  1.090
 8EZ  C02  H021  single  0.970  0.020  1.090
 8EZ  C03  H031  single  0.970  0.020  1.090
 8EZ  C03  H032  single  0.970  0.020  1.090
 8EZ  C04  H042  single  0.970  0.020  1.090
 8EZ  C04  H041  single  0.970  0.020  1.090
 8EZ  C05  H052  single  0.970  0.020  1.090
 8EZ  C05  H051  single  0.970  0.020  1.090
 8EZ  C06  H061  single  0.970  0.020  1.090
 8EZ  C06  H062  single  0.970  0.020  1.090
 8EZ  C07  H071  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
 8EZ  H012  C01  H011  107.55  3.000
 8EZ  H012  C01  H013  107.06  3.000
 8EZ  H011  C01  H013  107.21  3.000
 8EZ  H012  C01  C02   112.79  3.000
 8EZ  H011  C01  C02   111.62  3.000
 8EZ  H013  C01  C02   110.33  3.000
 8EZ  H021  C02  C07   107.14  3.000
 8EZ  H021  C02  C03   107.85  3.000
 8EZ  C07   C02  C03   110.02  3.000
 8EZ  H021  C02  C01   107.01  3.000
 8EZ  C07   C02  C01   113.08  3.000
 8EZ  C03   C02  C01   111.46  3.000
 8EZ  H032  C03  H031  106.22  3.000
 8EZ  H032  C03  C04   110.29  3.000
 8EZ  H031  C03  C04   108.56  3.000
 8EZ  H032  C03  C02   109.97  3.000
 8EZ  H031  C03  C02   108.85  3.000
 8EZ  C04   C03  C02   112.71  3.000
 8EZ  H041  C04  H042  106.12  3.000
 8EZ  H041  C04  C05   109.61  3.000
 8EZ  H042  C04  C05   110.34  3.000
 8EZ  H041  C04  C03   110.08  3.000
 8EZ  H042  C04  C03   109.91  3.000
 8EZ  C05   C04  C03   110.68  3.000
 8EZ  H051  C05  H052  106.35  3.000
 8EZ  H051  C05  C06   110.37  3.000
 8EZ  H052  C05  C06   109.14  3.000
 8EZ  H051  C05  C04   110.47  3.000
 8EZ  H052  C05  C04   108.81  3.000
 8EZ  C06   C05  C04   111.55  3.000
 8EZ  H062  C06  H061  105.72  3.000
 8EZ  H062  C06  C07   110.30  3.000
 8EZ  H061  C06  C07   109.69  3.000
 8EZ  H062  C06  C05   109.62  3.000
 8EZ  H061  C06  C05   109.80  3.000
 8EZ  C07   C06  C05   111.55  3.000
 8EZ  H071  C07  C08   106.43  3.000
 8EZ  H071  C07  C06   107.09  3.000
 8EZ  C08   C07  C06   114.37  3.000
 8EZ  H071  C07  C02   105.81  3.000
 8EZ  C08   C07  C02   110.92  3.000
 8EZ  C06   C07  C02   111.63  3.000
 8EZ  O10   C08  O09   125.67  3.000
 8EZ  O10   C08  C07   118.26  3.000
 8EZ  O09   C08  C07   116.07  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
 8EZ  Var_01  C05  C04  C03  C02   55.46  30.0  1
 8EZ  Var_02  C06  C05  C04  C03  -54.89  30.0  1
 8EZ  Var_03  C07  C06  C05  C04   55.45  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
 8EZ  chir_01  C02  C01  C03  C07  negativ
 8EZ  chir_02  C07  C02  C06  C08  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
 8EZ  plan-1  C07  0.020
 8EZ  plan-1  C08  0.020
 8EZ  plan-1  O09  0.020
 8EZ  plan-1  O10  0.020

