# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon Jun  8 15:13:10 2020
#   Inital geometry file: a 81 line input string
#   Ligand name: 6-cyclohexylhexan-1-ol
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OCCCCCCC1CCCCC1
#
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
 ZE7  ZE7  '6-cyclohexylhexan-1-ol   '  ligand  37  13  .  2021-08-25  2021-08-25  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_ZE7
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
 ZE7  O1    O  OH1   0  -0.676   6.6188  -0.1260  -0.0794
 ZE7  C1    C  CH2   0  -0.138   5.4125   0.4104   0.4231
 ZE7  C2    C  CH2   0  -0.453   4.2413  -0.3142  -0.2100
 ZE7  C3    C  CH2   0  -0.424   2.9028   0.2221   0.2811
 ZE7  C4    C  CH2   0  -0.409   1.7080  -0.5150  -0.3106
 ZE7  C5    C  CH2   0  -0.419   0.3721   0.0350   0.1722
 ZE7  C6    C  CH2   0  -0.404  -0.8233  -0.7823  -0.3042
 ZE7  C7    C  CH1   0  -0.218  -2.1741  -0.2559   0.1805
 ZE7  C8    C  CH2   0  -0.415  -3.2723  -1.3073   0.0214
 ZE7  C9    C  CH2   0  -0.431  -4.6239  -0.8042   0.5167
 ZE7  C10   C  CH2   0  -0.428  -5.0244   0.4917  -0.1806
 ZE7  C11   C  CH2   0  -0.428  -3.9378   1.5525  -0.0387
 ZE7  C12   C  CH2   0  -0.420  -2.5856   1.0386  -0.5241
 ZE7  H1O   H  HOH1  0   0.451   7.3489   0.3496   0.3263
 ZE7  H11   H  HCH2  0   0.186   5.3529   0.3055   1.5150
 ZE7  H12   H  HCH2  0   0.187   5.3320   1.4846   0.2074
 ZE7  H21   H  HCH2  0   0.217   4.2977  -0.2172  -1.2991
 ZE7  H22   H  HCH2  0   0.217   4.3119  -1.3834   0.0150
 ZE7  H31   H  HCH2  0   0.211   2.8598   0.1521   1.3736
 ZE7  H32   H  HCH2  0   0.212   2.8258   1.2889   0.0445
 ZE7  H41   H  HCH2  0   0.209   1.7517  -0.4650  -1.4041
 ZE7  H42   H  HCH2  0   0.208   1.7784  -1.5780  -0.0545
 ZE7  H51   H  HCH2  0   0.206   0.3669   0.0586   1.2678
 ZE7  H52   H  HCH2  0   0.213   0.2732   1.0760  -0.1507
 ZE7  H61   H  HCH2  0   0.203  -0.8256  -0.8353  -1.3995
 ZE7  H62   H  HCH2  0   0.211  -0.6965  -1.8135   0.0455
 ZE7  H71   H  HCH1  0   0.198  -2.0810  -0.0393   1.2544
 ZE7  H81   H  HCH2  0   0.202  -3.3511  -1.5876  -1.0363
 ZE7  H82   H  HCH2  0   0.220  -2.9886  -2.2169   0.5594
 ZE7  H91   H  HCH2  0   0.223  -5.3905  -1.5689   0.3673
 ZE7  H92   H  HCH2  0   0.206  -4.5689  -0.6300   1.5971
 ZE7  H101  H  HCH2  0   0.206  -5.1958   0.2904  -1.2439
 ZE7  H102  H  HCH2  0   0.223  -5.9712   0.8621   0.2208
 ZE7  H111  H  HCH2  0   0.223  -4.2168   2.4536  -0.5914
 ZE7  H112  H  HCH2  0   0.206  -3.8570   1.8501   1.0126
 ZE7  H121  H  HCH2  0   0.225  -1.8236   1.8105  -0.3854
 ZE7  H122  H  HCH2  0   0.201  -2.6388   0.8500  -1.6038

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
 ZE7  O1   C1    single  1.413  0.020  1.413
 ZE7  C1   C2    single  1.516  0.020  1.516
 ZE7  C1   H11   single  0.970  0.020  1.090
 ZE7  C1   H12   single  0.970  0.020  1.090
 ZE7  C2   C3    single  1.523  0.020  1.523
 ZE7  C2   H21   single  0.970  0.020  1.090
 ZE7  C2   H22   single  0.970  0.020  1.090
 ZE7  C3   C4    single  1.523  0.020  1.523
 ZE7  C3   H31   single  0.970  0.020  1.090
 ZE7  C3   H32   single  0.970  0.020  1.090
 ZE7  C4   C5    single  1.523  0.020  1.523
 ZE7  C4   H41   single  0.970  0.020  1.090
 ZE7  C4   H42   single  0.970  0.020  1.090
 ZE7  C5   C6    single  1.524  0.020  1.524
 ZE7  C5   H51   single  0.970  0.020  1.090
 ZE7  C5   H52   single  0.970  0.020  1.090
 ZE7  C6   C7    single  1.529  0.020  1.529
 ZE7  C6   H61   single  0.970  0.020  1.090
 ZE7  C6   H62   single  0.970  0.020  1.090
 ZE7  C7   C8    single  1.529  0.020  1.529
 ZE7  C7   C12   single  1.530  0.020  1.530
 ZE7  C7   H71   single  0.970  0.020  1.090
 ZE7  C8   C9    single  1.525  0.020  1.525
 ZE7  C8   H81   single  0.970  0.020  1.090
 ZE7  C8   H82   single  0.970  0.020  1.090
 ZE7  C9   C10   single  1.525  0.020  1.525
 ZE7  C9   H91   single  0.970  0.020  1.090
 ZE7  C9   H92   single  0.970  0.020  1.090
 ZE7  C10  C11   single  1.525  0.020  1.525
 ZE7  C10  H101  single  0.970  0.020  1.090
 ZE7  C10  H102  single  0.970  0.020  1.090
 ZE7  C11  C12   single  1.526  0.020  1.526
 ZE7  C11  H111  single  0.970  0.020  1.090
 ZE7  C11  H112  single  0.970  0.020  1.090
 ZE7  C12  H121  single  0.970  0.020  1.090
 ZE7  C12  H122  single  0.970  0.020  1.090
 ZE7  H1O  O1    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
 ZE7  H1O   O1   C1    108.09  3.000
 ZE7  H12   C1   H11   106.53  3.000
 ZE7  H12   C1   C2    109.20  3.000
 ZE7  H11   C1   C2    109.13  3.000
 ZE7  H12   C1   O1    111.35  3.000
 ZE7  H11   C1   O1    111.32  3.000
 ZE7  C2    C1   O1    109.25  3.000
 ZE7  H22   C2   H21   106.72  3.000
 ZE7  H22   C2   C3    109.53  3.000
 ZE7  H21   C2   C3    109.56  3.000
 ZE7  H22   C2   C1    109.34  3.000
 ZE7  H21   C2   C1    109.47  3.000
 ZE7  C3    C2   C1    112.09  3.000
 ZE7  H32   C3   H31   105.95  3.000
 ZE7  H32   C3   C4    109.40  3.000
 ZE7  H31   C3   C4    109.00  3.000
 ZE7  H32   C3   C2    109.58  3.000
 ZE7  H31   C3   C2    109.48  3.000
 ZE7  C4    C3   C2    113.18  3.000
 ZE7  H42   C4   H41   105.97  3.000
 ZE7  H42   C4   C5    109.42  3.000
 ZE7  H41   C4   C5    109.56  3.000
 ZE7  H42   C4   C3    109.16  3.000
 ZE7  H41   C4   C3    109.53  3.000
 ZE7  C5    C4   C3    112.96  3.000
 ZE7  H52   C5   H51   105.91  3.000
 ZE7  H52   C5   C6    110.30  3.000
 ZE7  H51   C5   C6    108.68  3.000
 ZE7  H52   C5   C4    109.22  3.000
 ZE7  H51   C5   C4    109.20  3.000
 ZE7  C6    C5   C4    113.27  3.000
 ZE7  H62   C6   H61   105.87  3.000
 ZE7  H62   C6   C7    108.97  3.000
 ZE7  H61   C6   C7    109.37  3.000
 ZE7  H62   C6   C5    108.29  3.000
 ZE7  H61   C6   C5    109.86  3.000
 ZE7  C7    C6   C5    114.15  3.000
 ZE7  H71   C7   C12   107.81  3.000
 ZE7  H71   C7   C8    107.33  3.000
 ZE7  C12   C7   C8    109.92  3.000
 ZE7  H71   C7   C6    107.62  3.000
 ZE7  C12   C7   C6    112.52  3.000
 ZE7  C8    C7   C6    111.41  3.000
 ZE7  H82   C8   H81   106.27  3.000
 ZE7  H82   C8   C9    110.14  3.000
 ZE7  H81   C8   C9    109.50  3.000
 ZE7  H82   C8   C7    109.53  3.000
 ZE7  H81   C8   C7    109.12  3.000
 ZE7  C9    C8   C7    112.09  3.000
 ZE7  H92   C9   H91   106.33  3.000
 ZE7  H92   C9   C10   109.20  3.000
 ZE7  H91   C9   C10   110.35  3.000
 ZE7  H92   C9   C8    109.16  3.000
 ZE7  H91   C9   C8    110.27  3.000
 ZE7  C10   C9   C8    111.38  3.000
 ZE7  H102  C10  H101  106.45  3.000
 ZE7  H102  C10  C11   110.32  3.000
 ZE7  H101  C10  C11   109.24  3.000
 ZE7  H102  C10  C9    110.33  3.000
 ZE7  H101  C10  C9    109.18  3.000
 ZE7  C11   C10  C9    111.18  3.000
 ZE7  H112  C11  H111  106.26  3.000
 ZE7  H112  C11  C12   109.35  3.000
 ZE7  H111  C11  C12   110.06  3.000
 ZE7  H112  C11  C10   109.31  3.000
 ZE7  H111  C11  C10   110.14  3.000
 ZE7  C12   C11  C10   111.56  3.000
 ZE7  H122  C12  H121  106.25  3.000
 ZE7  H122  C12  C11   109.14  3.000
 ZE7  H121  C12  C11   109.84  3.000
 ZE7  H122  C12  C7    108.71  3.000
 ZE7  H121  C12  C7    110.57  3.000
 ZE7  C11   C12  C7    112.14  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
 ZE7  Var_01  C10  C9   C8   C7    55.77  30.0  1
 ZE7  Var_02  C10  C11  C12  C7   -55.14  30.0  1
 ZE7  Var_03  C11  C10  C9   C8   -54.55  30.0  1
 ZE7  Var_04  C12  C11  C10  C9    54.28  30.0  1
 ZE7  Var_05  C7   C6   C5   C4   179.43  30.0  3
 ZE7  Var_06  C3   C2   C1   O1  -179.59  30.0  3
 ZE7  Var_07  C4   C3   C2   C1  -178.40  30.0  3
 ZE7  Var_08  C5   C4   C3   C2  -179.39  30.0  3
 ZE7  Var_09  C6   C5   C4   C3  -174.27  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
 ZE7  chir_01  C7  C6  C8  C12  positiv

