# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Mar 20 19:33:09 2020
#   Inital geometry file: a 112 line input string
#   Ligand name: 11-cyclohexylundecanoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OC(=O)CCCCCCCCCCC1CCCCC1
#
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
 11Z  11Z  '11-cyclohexylundecanoic acid'  ligand  50  19  .  2021-08-03  2021-08-03  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_11Z
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
 11Z  C4   C  CH2    0  -0.397   4.2863   0.7409  -0.3337
 11Z  C5   C  CH2    0  -0.431   8.0793   0.8039   0.4885
 11Z  C6   C  CH2    0  -0.428   7.3857  -1.5869   0.1282
 11Z  C7   C  CH2    0  -0.428   8.4760  -0.5456  -0.1012
 11Z  C8   C  CH2    0  -0.422   3.0917  -0.1627  -0.0410
 11Z  C9   C  CH2    0  -0.411   1.7610   0.5518  -0.2455
 11Z  C10  C  CH2    0  -0.411   0.5435  -0.3315  -0.0056
 11Z  C11  C  CH2    0  -0.411  -0.7726   0.4248  -0.1375
 11Z  C12  C  CH2    0  -0.410  -2.0036  -0.4440   0.0870
 11Z  C13  C  CH2    0  -0.409  -3.3099   0.3328  -0.0199
 11Z  C14  C  CH2    0  -0.409  -4.5496  -0.5260   0.1943
 11Z  C15  C  CH2    0  -0.401  -5.8498   0.2633   0.0959
 11Z  O2   O  O      0  -0.610  -8.4391   1.3460  -0.0179
 11Z  C17  C  C      0   0.410  -8.4397   0.1239   0.2301
 11Z  O1   O  OC    -1  -0.635  -9.4494  -0.5862   0.4278
 11Z  C16  C  CH2    0  -0.581  -7.0835  -0.5994   0.3033
 11Z  C1   C  CH1    0  -0.224   5.6274   0.2330   0.1900
 11Z  C3   C  CH2    0  -0.420   6.0361  -1.1144  -0.4059
 11Z  C2   C  CH2    0  -0.412   6.7287   1.2666  -0.0469
 11Z  H1   H  HCH2   0   0.204   4.3571   0.9122  -1.4143
 11Z  H2   H  HCH2   0   0.209   4.0987   1.7250   0.1116
 11Z  H3   H  HCH2   0   0.205   8.0248   0.7188   1.5794
 11Z  H4   H  HCH2   0   0.223   8.8470   1.5524   0.2756
 11Z  H5   H  HCH2   0   0.223   7.6640  -2.5350  -0.3391
 11Z  H6   H  HCH2   0   0.206   7.2990  -1.7863   1.2020
 11Z  H7   H  HCH2   0   0.206   8.6478  -0.4335  -1.1775
 11Z  H8   H  HCH2   0   0.223   9.4217  -0.8847   0.3291
 11Z  H9   H  HCH2   0   0.211   3.1264  -1.0519  -0.6781
 11Z  H10  H  HCH2   0   0.205   3.1499  -0.5270   0.9912
 11Z  H11  H  HCH2   0   0.205   1.7173   1.4158   0.4270
 11Z  H12  H  HCH2   0   0.206   1.7192   0.9594  -1.2619
 11Z  H13  H  HCH2   0   0.206   0.5556  -1.1702  -0.7108
 11Z  H14  H  HCH2   0   0.205   0.6059  -0.7759   0.9942
 11Z  H15  H  HCH2   0   0.205  -0.7818   1.2552   0.5777
 11Z  H16  H  HCH2   0   0.205  -0.8286   0.8835  -1.1312
 11Z  H17  H  HCH2   0   0.205  -2.0075  -1.2648  -0.6390
 11Z  H18  H  HCH2   0   0.205  -1.9425  -0.9149   1.0747
 11Z  H19  H  HCH2   0   0.204  -3.3044   1.1490   0.7115
 11Z  H20  H  HCH2   0   0.204  -3.3658   0.8116  -1.0042
 11Z  H21  H  HCH2   0   0.201  -4.5585  -1.3392  -0.5410
 11Z  H22  H  HCH2   0   0.201  -4.4906  -1.0108   1.1758
 11Z  H23  H  HCH2   0   0.199  -5.8351   1.0714   0.8337
 11Z  H24  H  HCH2   0   0.199  -5.8992   0.7528  -0.8815
 11Z  H26  H  HCH2   0   0.216  -7.0925  -1.4113  -0.4343
 11Z  H27  H  HCH2   0   0.214  -7.0202  -1.1060   1.2740
 11Z  H28  H  HCH1   0   0.198   5.5254   0.0989   1.2766
 11Z  H29  H  HCH2   0   0.200   6.0922  -1.0192  -1.4976
 11Z  H30  H  HCH2   0   0.228   5.2716  -1.8688  -0.2010
 11Z  H31  H  HCH2   0   0.219   6.4463   2.2186   0.4126
 11Z  H32  H  HCH2   0   0.201   6.8115   1.4566  -1.1241

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
 11Z  C15  C16  single  1.520  0.020  1.520
 11Z  C15  C14  single  1.524  0.020  1.524
 11Z  C13  C12  single  1.524  0.020  1.524
 11Z  C13  C14  single  1.523  0.020  1.523
 11Z  C16  C17  single  1.539  0.020  1.539
 11Z  C12  C11  single  1.523  0.020  1.523
 11Z  O2   C17  deloc   1.247  0.020  1.247
 11Z  C10  C11  single  1.524  0.020  1.524
 11Z  C10  C9   single  1.523  0.020  1.523
 11Z  C17  O1   deloc   1.250  0.020  1.250
 11Z  C8   C9   single  1.524  0.020  1.524
 11Z  C8   C4   single  1.526  0.020  1.526
 11Z  C6   C3   single  1.526  0.020  1.526
 11Z  C6   C7   single  1.525  0.020  1.525
 11Z  C3   C1   single  1.529  0.020  1.529
 11Z  C1   C4   single  1.527  0.020  1.527
 11Z  C1   C2   single  1.529  0.020  1.529
 11Z  C7   C5   single  1.525  0.020  1.525
 11Z  C2   C5   single  1.525  0.020  1.525
 11Z  C4   H1   single  0.970  0.020  1.090
 11Z  C4   H2   single  0.970  0.020  1.090
 11Z  C5   H3   single  0.970  0.020  1.090
 11Z  C5   H4   single  0.970  0.020  1.090
 11Z  C6   H5   single  0.970  0.020  1.090
 11Z  C6   H6   single  0.970  0.020  1.090
 11Z  C7   H7   single  0.970  0.020  1.090
 11Z  C7   H8   single  0.970  0.020  1.090
 11Z  C8   H9   single  0.970  0.020  1.090
 11Z  C8   H10  single  0.970  0.020  1.090
 11Z  C9   H11  single  0.970  0.020  1.090
 11Z  C9   H12  single  0.970  0.020  1.090
 11Z  C10  H13  single  0.970  0.020  1.090
 11Z  C10  H14  single  0.970  0.020  1.090
 11Z  C11  H15  single  0.970  0.020  1.090
 11Z  C11  H16  single  0.970  0.020  1.090
 11Z  C12  H17  single  0.970  0.020  1.090
 11Z  C12  H18  single  0.970  0.020  1.090
 11Z  C13  H19  single  0.970  0.020  1.090
 11Z  C13  H20  single  0.970  0.020  1.090
 11Z  C14  H21  single  0.970  0.020  1.090
 11Z  C14  H22  single  0.970  0.020  1.090
 11Z  C15  H23  single  0.970  0.020  1.090
 11Z  C15  H24  single  0.970  0.020  1.090
 11Z  C16  H26  single  0.970  0.020  1.090
 11Z  C16  H27  single  0.970  0.020  1.090
 11Z  C1   H28  single  0.970  0.020  1.090
 11Z  C3   H29  single  0.970  0.020  1.090
 11Z  C3   H30  single  0.970  0.020  1.090
 11Z  C2   H31  single  0.970  0.020  1.090
 11Z  C2   H32  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
 11Z  H2   C4   H1   105.73  3.000
 11Z  H2   C4   C1   108.03  3.000
 11Z  H1   C4   C1   109.47  3.000
 11Z  H2   C4   C8   108.64  3.000
 11Z  H1   C4   C8   109.39  3.000
 11Z  C1   C4   C8   115.15  3.000
 11Z  H4   C5   H3   106.38  3.000
 11Z  H4   C5   C2   110.24  3.000
 11Z  H3   C5   C2   109.22  3.000
 11Z  H4   C5   C7   110.36  3.000
 11Z  H3   C5   C7   109.22  3.000
 11Z  C2   C5   C7   111.29  3.000
 11Z  H6   C6   H5   106.34  3.000
 11Z  H6   C6   C3   109.22  3.000
 11Z  H5   C6   C3   110.12  3.000
 11Z  H6   C6   C7   109.17  3.000
 11Z  H5   C6   C7   110.24  3.000
 11Z  C3   C6   C7   111.60  3.000
 11Z  H8   C7   H7   106.43  3.000
 11Z  H8   C7   C6   110.33  3.000
 11Z  H7   C7   C6   109.25  3.000
 11Z  H8   C7   C5   110.32  3.000
 11Z  H7   C7   C5   109.27  3.000
 11Z  C6   C7   C5   111.10  3.000
 11Z  H10  C8   H9   106.05  3.000
 11Z  H10  C8   C9   109.18  3.000
 11Z  H9   C8   C9   109.29  3.000
 11Z  H10  C8   C4   109.62  3.000
 11Z  H9   C8   C4   110.16  3.000
 11Z  C9   C8   C4   112.34  3.000
 11Z  H12  C9   H11  105.93  3.000
 11Z  H12  C9   C10  109.35  3.000
 11Z  H11  C9   C10  109.19  3.000
 11Z  H12  C9   C8   109.40  3.000
 11Z  H11  C9   C8   108.79  3.000
 11Z  C10  C9   C8   113.88  3.000
 11Z  H14  C10  H13  106.03  3.000
 11Z  H14  C10  C11  109.24  3.000
 11Z  H13  C10  C11  109.50  3.000
 11Z  H14  C10  C9   109.47  3.000
 11Z  H13  C10  C9   109.49  3.000
 11Z  C11  C10  C9   112.88  3.000
 11Z  H16  C11  H15  105.92  3.000
 11Z  H16  C11  C12  109.33  3.000
 11Z  H15  C11  C12  109.22  3.000
 11Z  H16  C11  C10  109.30  3.000
 11Z  H15  C11  C10  109.08  3.000
 11Z  C12  C11  C10  113.71  3.000
 11Z  H18  C12  H17  105.99  3.000
 11Z  H18  C12  C13  109.28  3.000
 11Z  H17  C12  C13  109.41  3.000
 11Z  H18  C12  C11  109.44  3.000
 11Z  H17  C12  C11  109.42  3.000
 11Z  C13  C12  C11  113.06  3.000
 11Z  H20  C13  H19  105.91  3.000
 11Z  H20  C13  C14  109.33  3.000
 11Z  H19  C13  C14  109.28  3.000
 11Z  H20  C13  C12  109.24  3.000
 11Z  H19  C13  C12  109.18  3.000
 11Z  C14  C13  C12  113.61  3.000
 11Z  H22  C14  H21  105.84  3.000
 11Z  H22  C14  C15  109.43  3.000
 11Z  H21  C14  C15  109.51  3.000
 11Z  H22  C14  C13  109.35  3.000
 11Z  H21  C14  C13  109.29  3.000
 11Z  C15  C14  C13  113.15  3.000
 11Z  H24  C15  H23  105.81  3.000
 11Z  H24  C15  C16  109.83  3.000
 11Z  H23  C15  C16  109.76  3.000
 11Z  H24  C15  C14  109.14  3.000
 11Z  H23  C15  C14  109.12  3.000
 11Z  C16  C15  C14  112.93  3.000
 11Z  C16  C17  O1   115.93  3.000
 11Z  O1   C17  O2   126.05  3.000
 11Z  C16  C17  O2   118.01  3.000
 11Z  H27  C16  H26  104.70  3.000
 11Z  H27  C16  C17  108.06  3.000
 11Z  H26  C16  C17  107.98  3.000
 11Z  H27  C16  C15  109.64  3.000
 11Z  H26  C16  C15  109.58  3.000
 11Z  C17  C16  C15  116.24  3.000
 11Z  H28  C1   C2   107.60  3.000
 11Z  H28  C1   C3   107.60  3.000
 11Z  C2   C1   C3   110.05  3.000
 11Z  H28  C1   C4   107.34  3.000
 11Z  C2   C1   C4   110.78  3.000
 11Z  C3   C1   C4   113.22  3.000
 11Z  H30  C3   H29  106.38  3.000
 11Z  H30  C3   C1   110.37  3.000
 11Z  H29  C3   C1   108.96  3.000
 11Z  H30  C3   C6   109.82  3.000
 11Z  H29  C3   C6   109.26  3.000
 11Z  C1   C3   C6   111.89  3.000
 11Z  H32  C2   H31  106.33  3.000
 11Z  H32  C2   C1   108.88  3.000
 11Z  H31  C2   C1   109.71  3.000
 11Z  H32  C2   C5   109.30  3.000
 11Z  H31  C2   C5   110.20  3.000
 11Z  C1   C2   C5   112.24  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
 11Z  Var_01  C3   C6   C7   C5    54.71  30.0  1
 11Z  Var_02  C2   C5   C7   C6   -54.57  30.0  1
 11Z  Var_03  C1   C3   C6   C7   -55.45  30.0  1
 11Z  Var_04  C1   C2   C5   C7    55.51  30.0  1
 11Z  Var_05  C1   C4   C8   C9   164.65  30.0  3
 11Z  Var_06  C10  C9   C8   C4   178.16  30.0  3
 11Z  Var_07  C11  C10  C9   C8   176.69  30.0  1
 11Z  Var_08  C12  C11  C10  C9   179.50  30.0  3
 11Z  Var_09  C13  C12  C11  C10  178.81  30.0  2
 11Z  Var_10  C14  C13  C12  C11  179.65  30.0  1
 11Z  Var_11  C15  C14  C13  C12  179.55  30.0  3
 11Z  Var_12  C16  C15  C14  C13  179.70  30.0  1
 11Z  Var_13  C17  C16  C15  C14  179.56  30.0  3
 11Z  Var_14  O2   C17  C16  C15    1.43  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
 11Z  chir_01  C1  C3  C4  C2  positiv

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
 11Z  plan-1  O2   0.020
 11Z  plan-1  C17  0.020
 11Z  plan-1  O1   0.020
 11Z  plan-1  C16  0.020

