# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon Jun  8 14:10:43 2020
#   Inital geometry file: a 75 line input string
#   Ligand name: 5-cyclohexylpentan-1-ol
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OCCCCCC1CCCCC1
#
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
 ZAZ  ZAZ  '5-cyclohexylpentan-1-ol  '  ligand  34  12  .  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_ZAZ
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
 ZAZ  C1    C  CH2   0  -0.415  -2.7025  -1.2796   0.0393
 ZAZ  C2    C  CH2   0  -0.431  -4.0545  -0.7951  -0.4737
 ZAZ  C3    C  CH2   0  -0.428  -4.4560   0.5244   0.1773
 ZAZ  C4    C  CH2   0  -0.428  -3.3704   1.5798  -0.0043
 ZAZ  C5    C  CH2   0  -0.420  -2.0189   1.0846   0.5019
 ZAZ  C6    C  CH1   0  -0.218  -1.6056  -0.2332  -0.1572
 ZAZ  C7    C  CH2   0  -0.404  -0.2531  -0.7408   0.3421
 ZAZ  C8    C  CH2   0  -0.417   0.9380   0.0648  -0.1636
 ZAZ  C9    C  CH2   0  -0.423   2.2767  -0.4704   0.3281
 ZAZ  C10   C  CH2   0  -0.454   3.4665   0.2645  -0.2764
 ZAZ  C11   C  CH2   0  -0.137   4.7891  -0.2819   0.2223
 ZAZ  O1    O  OH1   0  -0.676   5.8467   0.4296  -0.3864
 ZAZ  H1O   H  HOH1  0   0.451   6.6768   0.0663  -0.0655
 ZAZ  H11   H  HCH2  0   0.202  -2.7810  -1.5201   1.1066
 ZAZ  H12   H  HCH2  0   0.220  -2.4186  -2.2078  -0.4654
 ZAZ  H21   H  HCH2  0   0.206  -3.9980  -0.6584  -1.5593
 ZAZ  H22   H  HCH2  0   0.223  -4.8206  -1.5547  -0.2985
 ZAZ  H31   H  HCH2  0   0.223  -5.4040   0.8792  -0.2350
 ZAZ  H32   H  HCH2  0   0.206  -4.6257   0.3615   1.2475
 ZAZ  H41   H  HCH2  0   0.206  -3.2885   1.8351  -1.0666
 ZAZ  H42   H  HCH2  0   0.223  -3.6493   2.5020   0.5122
 ZAZ  H51   H  HCH2  0   0.225  -1.2566   1.8515   0.3391
 ZAZ  H52   H  HCH2  0   0.201  -2.0747   0.9318   1.5869
 ZAZ  H61   H  HCH1  0   0.198  -1.5138  -0.0540  -1.2383
 ZAZ  H71   H  HCH2  0   0.204  -0.2518  -0.7580   1.4385
 ZAZ  H72   H  HCH2  0   0.212  -0.1246  -1.7822   0.0252
 ZAZ  H81   H  HCH2  0   0.207   0.9280   0.0568  -1.2594
 ZAZ  H82   H  HCH2  0   0.214   0.8391   1.1144   0.1302
 ZAZ  H91   H  HCH2  0   0.212   2.3176  -0.4029   1.4207
 ZAZ  H92   H  HCH2  0   0.211   2.3500  -1.5371   0.0887
 ZAZ  H101  H  HCH2  0   0.217   3.4272   0.1806  -1.3673
 ZAZ  H102  H  HCH2  0   0.218   3.3992   1.3314  -0.0403
 ZAZ  H111  H  HCH2  0   0.186   4.8269  -0.1950   1.3167
 ZAZ  H112  H  HCH2  0   0.186   4.8453  -1.3546  -0.0086

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
 ZAZ  C1   C2    single  1.525  0.020  1.525
 ZAZ  C1   C6    single  1.529  0.020  1.529
 ZAZ  C1   H11   single  0.970  0.020  1.090
 ZAZ  C1   H12   single  0.970  0.020  1.090
 ZAZ  C2   C3    single  1.525  0.020  1.525
 ZAZ  C2   H21   single  0.970  0.020  1.090
 ZAZ  C2   H22   single  0.970  0.020  1.090
 ZAZ  C3   C4    single  1.525  0.020  1.525
 ZAZ  C3   H31   single  0.970  0.020  1.090
 ZAZ  C3   H32   single  0.970  0.020  1.090
 ZAZ  C4   C5    single  1.526  0.020  1.526
 ZAZ  C4   H41   single  0.970  0.020  1.090
 ZAZ  C4   H42   single  0.970  0.020  1.090
 ZAZ  C5   C6    single  1.530  0.020  1.530
 ZAZ  C5   H51   single  0.970  0.020  1.090
 ZAZ  C5   H52   single  0.970  0.020  1.090
 ZAZ  C6   C7    single  1.528  0.020  1.528
 ZAZ  C6   H61   single  0.970  0.020  1.090
 ZAZ  C7   C8    single  1.524  0.020  1.524
 ZAZ  C7   H71   single  0.970  0.020  1.090
 ZAZ  C7   H72   single  0.970  0.020  1.090
 ZAZ  C8   C9    single  1.523  0.020  1.523
 ZAZ  C8   H81   single  0.970  0.020  1.090
 ZAZ  C8   H82   single  0.970  0.020  1.090
 ZAZ  C9   C10   single  1.524  0.020  1.524
 ZAZ  C9   H91   single  0.970  0.020  1.090
 ZAZ  C9   H92   single  0.970  0.020  1.090
 ZAZ  C10  C11   single  1.515  0.020  1.515
 ZAZ  C10  H101  single  0.970  0.020  1.090
 ZAZ  C10  H102  single  0.970  0.020  1.090
 ZAZ  C11  O1    single  1.413  0.020  1.413
 ZAZ  C11  H111  single  0.970  0.020  1.090
 ZAZ  C11  H112  single  0.970  0.020  1.090
 ZAZ  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
 ZAZ  H12   C1   H11   106.34  3.000
 ZAZ  H12   C1   C6    109.59  3.000
 ZAZ  H11   C1   C6    109.06  3.000
 ZAZ  H12   C1   C2    110.15  3.000
 ZAZ  H11   C1   C2    109.48  3.000
 ZAZ  C6    C1   C2    112.05  3.000
 ZAZ  H22   C2   H21   106.36  3.000
 ZAZ  H22   C2   C3    110.38  3.000
 ZAZ  H21   C2   C3    109.18  3.000
 ZAZ  H22   C2   C1    110.29  3.000
 ZAZ  H21   C2   C1    109.10  3.000
 ZAZ  C3    C2   C1    111.38  3.000
 ZAZ  H32   C3   H31   106.40  3.000
 ZAZ  H32   C3   C4    109.24  3.000
 ZAZ  H31   C3   C4    110.36  3.000
 ZAZ  H32   C3   C2    109.21  3.000
 ZAZ  H31   C3   C2    110.38  3.000
 ZAZ  C4    C3   C2    111.13  3.000
 ZAZ  H42   C4   H41   106.30  3.000
 ZAZ  H42   C4   C5    110.06  3.000
 ZAZ  H41   C4   C5    109.33  3.000
 ZAZ  H42   C4   C3    110.24  3.000
 ZAZ  H41   C4   C3    109.27  3.000
 ZAZ  C5    C4   C3    111.49  3.000
 ZAZ  H52   C5   H51   106.28  3.000
 ZAZ  H52   C5   C6    108.65  3.000
 ZAZ  H51   C5   C6    110.58  3.000
 ZAZ  H52   C5   C4    109.16  3.000
 ZAZ  H51   C5   C4    109.90  3.000
 ZAZ  C6    C5   C4    112.08  3.000
 ZAZ  H61   C6   C7    107.54  3.000
 ZAZ  H61   C6   C5    107.80  3.000
 ZAZ  C7    C6   C5    112.60  3.000
 ZAZ  H61   C6   C1    107.33  3.000
 ZAZ  C7    C6   C1    111.45  3.000
 ZAZ  C5    C6   C1    109.89  3.000
 ZAZ  H72   C7   H71   105.91  3.000
 ZAZ  H72   C7   C8    108.34  3.000
 ZAZ  H71   C7   C8    109.82  3.000
 ZAZ  H72   C7   C6    108.95  3.000
 ZAZ  H71   C7   C6    109.45  3.000
 ZAZ  C8    C7   C6    114.05  3.000
 ZAZ  H82   C8   H81   105.94  3.000
 ZAZ  H82   C8   C9    109.26  3.000
 ZAZ  H81   C8   C9    109.16  3.000
 ZAZ  H82   C8   C7    110.31  3.000
 ZAZ  H81   C8   C7    108.71  3.000
 ZAZ  C9    C8   C7    113.20  3.000
 ZAZ  H92   C9   H91   105.99  3.000
 ZAZ  H92   C9   C10   109.31  3.000
 ZAZ  H91   C9   C10   109.68  3.000
 ZAZ  H92   C9   C8    109.29  3.000
 ZAZ  H91   C9   C8    109.46  3.000
 ZAZ  C10   C9   C8    112.87  3.000
 ZAZ  H102  C10  H101  106.70  3.000
 ZAZ  H102  C10  C11   109.52  3.000
 ZAZ  H101  C10  C11   109.36  3.000
 ZAZ  H102  C10  C9    109.66  3.000
 ZAZ  H101  C10  C9    109.29  3.000
 ZAZ  C11   C10  C9    112.15  3.000
 ZAZ  H112  C11  H111  106.54  3.000
 ZAZ  H112  C11  O1    111.28  3.000
 ZAZ  H111  C11  O1    111.33  3.000
 ZAZ  H112  C11  C10   109.12  3.000
 ZAZ  H111  C11  C10   109.23  3.000
 ZAZ  O1    C11  C10   109.27  3.000
 ZAZ  H1O   O1   C11   108.20  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
 ZAZ  Var_01  C4   C3   C2   C1    54.64  30.0  1
 ZAZ  Var_02  C5   C4   C3   C2   -54.46  30.0  1
 ZAZ  Var_03  C6   C1   C2   C3   -55.78  30.0  1
 ZAZ  Var_04  C6   C5   C4   C3    55.36  30.0  1
 ZAZ  Var_05  C9   C8   C7   C6  -179.11  30.0  3
 ZAZ  Var_06  C10  C9   C8   C7   175.05  30.0  3
 ZAZ  Var_07  C11  C10  C9   C8  -179.93  30.0  3
 ZAZ  Var_08  O1   C11  C10  C9   179.30  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
 ZAZ  chir_01  C6  C1  C5  C7  negativ

