# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Mar  9 09:08:46 2022
#   Inital geometry file: a 127 line input string
#   Ligand name: (6E)-6-[(2E,4E,6E)-3,7-dimethylnona-2,4,6,8-tetraen-1-ylidene]-1,5,5-trimethylcyclohexene
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(/C=C)=C\C=C\C(C)=C\C=C/1C(=CCCC/1(C)C)C
#
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
 ANR  ANR  (6E)-6-[(2E,4E,6E)-3,7-dimethylnona-2,4,6,8-tetraen-1-ylidene]-1,5,5-trimethylcyclohexene  ligand  48  20  .  2022-09-16  2022-09-16
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

data_comp_ANR
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
 ANR  C15   C  C2    0  -0.553   8.0122   0.8940  -0.1973
 ANR  C14   C  C1    0  -0.212   6.6894   1.0728  -0.2634
 ANR  C13   C  C     0   0.090   5.6794   0.0409  -0.0651
 ANR  C20   C  CH3   0  -0.752   6.1527  -1.3496   0.2279
 ANR  C12   C  C1    0  -0.290   4.3767   0.3994  -0.1543
 ANR  C11   C  C1    0  -0.264   3.2266  -0.4514  -0.0023
 ANR  C10   C  C1    0  -0.287   1.9614   0.0156  -0.0804
 ANR  C9    C  C     0   0.127   0.7586  -0.7779   0.0549
 ANR  C19   C  CH3   0  -0.764   0.9177  -2.2507   0.2884
 ANR  C8    C  C1    0  -0.292  -0.4376  -0.1369  -0.0278
 ANR  C7    C  C1    0  -0.343  -1.7319  -0.7604   0.0422
 ANR  C6    C  C     0   0.152  -2.9694  -0.2033   0.0793
 ANR  C1    C  CT    0  -0.179  -3.2402   1.3021   0.1423
 ANR  C17   C  CH3   0  -0.643  -3.0232   1.9086  -1.2516
 ANR  C18   C  CH3   0  -0.653  -2.3583   2.0276   1.1719
 ANR  C2    C  CH2   0  -0.424  -4.6869   1.5663   0.5913
 ANR  C3    C  CH2   0  -0.480  -5.7249   0.8000  -0.2014
 ANR  C4    C  C1    0  -0.292  -5.3713  -0.6452  -0.2221
 ANR  C5    C  C     0   0.109  -4.1245  -1.1111  -0.0436
 ANR  C16   C  CH3   0  -0.763  -3.9053  -2.6015  -0.0437
 ANR  H151  H  H     0   0.245   8.6920   1.7183  -0.3647
 ANR  H152  H  H     0   0.241   8.4626  -0.0656   0.0227
 ANR  H14   H  H     0   0.242   6.3124   2.0665  -0.4875
 ANR  H201  H  HCH3  0   0.246   6.7519  -1.3694   1.1410
 ANR  H202  H  HCH3  0   0.252   5.3404  -2.0605   0.3527
 ANR  H203  H  HCH3  0   0.245   6.7943  -1.7203  -0.5746
 ANR  H12   H  H     0   0.241   4.1627   1.4444  -0.3655
 ANR  H11   H  H     0   0.253   3.3894  -1.5070   0.1813
 ANR  H10   H  H     0   0.239   1.8166   1.0786  -0.2573
 ANR  H191  H  HCH3  0   0.248   1.4557  -2.4397   1.2201
 ANR  H192  H  HCH3  0   0.257  -0.0270  -2.7834   0.3512
 ANR  H193  H  HCH3  0   0.246   1.5022  -2.7098  -0.5114
 ANR  H8    H  H     0   0.234  -0.3881   0.9303  -0.1963
 ANR  H7    H  H     0   0.239  -1.6994  -1.8406   0.0169
 ANR  H171  H  HCH3  0   0.233  -3.6529   1.4322  -2.0045
 ANR  H172  H  HCH3  0   0.226  -3.2596   2.9754  -1.2448
 ANR  H173  H  HCH3  0   0.232  -1.9886   1.7998  -1.5796
 ANR  H181  H  HCH3  0   0.230  -1.3394   2.2009   0.8356
 ANR  H182  H  HCH3  0   0.230  -2.7852   3.0099   1.3839
 ANR  H183  H  HCH3  0   0.230  -2.3142   1.4763   2.1123
 ANR  H21   H  HCH2  0   0.229  -4.7834   1.2887   1.6461
 ANR  H22   H  HCH2  0   0.230  -4.8749   2.6417   0.5335
 ANR  H31   H  HCH2  0   0.245  -6.7137   0.9341   0.2443
 ANR  H32   H  HCH2  0   0.240  -5.8127   1.1872  -1.2234
 ANR  H4    H  H     0   0.235  -6.1746  -1.3573  -0.3807
 ANR  H161  H  HCH3  0   0.237  -3.3872  -2.9379   0.8570
 ANR  H162  H  HCH3  0   0.251  -4.8583  -3.1266  -0.0884
 ANR  H163  H  HCH3  0   0.237  -3.3099  -2.9343  -0.8970

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
 ANR  C15  C14   double  1.337  0.020  1.337
 ANR  C15  H151  single  0.930  0.020  1.080
 ANR  C15  H152  single  0.930  0.020  1.080
 ANR  C14  C13   single  1.457  0.020  1.457
 ANR  C14  H14   single  0.930  0.020  1.080
 ANR  C13  C20   single  1.498  0.020  1.498
 ANR  C13  C12   double  1.354  0.020  1.354
 ANR  C20  H201  single  0.970  0.020  1.090
 ANR  C20  H202  single  0.970  0.020  1.090
 ANR  C20  H203  single  0.970  0.020  1.090
 ANR  C12  C11   single  1.439  0.020  1.439
 ANR  C12  H12   single  0.930  0.020  1.080
 ANR  C11  C10   double  1.351  0.020  1.351
 ANR  C11  H11   single  0.930  0.020  1.080
 ANR  C10  C9    single  1.447  0.020  1.447
 ANR  C10  H10   single  0.930  0.020  1.080
 ANR  C9   C19   single  1.500  0.020  1.500
 ANR  C9   C8    double  1.360  0.020  1.360
 ANR  C19  H191  single  0.970  0.020  1.090
 ANR  C19  H192  single  0.970  0.020  1.090
 ANR  C19  H193  single  0.970  0.020  1.090
 ANR  C8   C7    single  1.438  0.020  1.438
 ANR  C8   H8    single  0.930  0.020  1.080
 ANR  C7   C6    double  1.358  0.020  1.358
 ANR  C7   H7    single  0.930  0.020  1.080
 ANR  C6   C1    single  1.531  0.020  1.531
 ANR  C6   C5    single  1.474  0.020  1.474
 ANR  C1   C17   single  1.535  0.020  1.535
 ANR  C1   C18   single  1.538  0.020  1.538
 ANR  C1   C2    single  1.538  0.020  1.538
 ANR  C17  H171  single  0.970  0.020  1.090
 ANR  C17  H172  single  0.970  0.020  1.090
 ANR  C17  H173  single  0.970  0.020  1.090
 ANR  C18  H181  single  0.970  0.020  1.090
 ANR  C18  H182  single  0.970  0.020  1.090
 ANR  C18  H183  single  0.970  0.020  1.090
 ANR  C2   C3    single  1.514  0.020  1.514
 ANR  C2   H21   single  0.970  0.020  1.090
 ANR  C2   H22   single  0.970  0.020  1.090
 ANR  C3   C4    single  1.488  0.020  1.488
 ANR  C3   H31   single  0.970  0.020  1.090
 ANR  C3   H32   single  0.970  0.020  1.090
 ANR  C4   C5    double  1.343  0.020  1.343
 ANR  C4   H4    single  0.930  0.020  1.080
 ANR  C5   C16   single  1.506  0.020  1.506
 ANR  C16  H161  single  0.970  0.020  1.090
 ANR  C16  H162  single  0.970  0.020  1.090
 ANR  C16  H163  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
 ANR  H152  C15  H151  116.46  3.000
 ANR  H152  C15  C14   122.71  3.000
 ANR  H151  C15  C14   120.83  3.000
 ANR  H14   C14  C13   115.80  3.000
 ANR  H14   C14  C15   118.43  3.000
 ANR  C13   C14  C15   125.76  3.000
 ANR  C12   C13  C20   124.24  3.000
 ANR  C12   C13  C14   118.06  3.000
 ANR  C20   C13  C14   117.70  3.000
 ANR  H203  C20  H202  107.54  3.000
 ANR  H203  C20  H201  106.61  3.000
 ANR  H202  C20  H201  107.59  3.000
 ANR  H203  C20  C13   110.91  3.000
 ANR  H202  C20  C13   113.18  3.000
 ANR  H201  C20  C13   110.71  3.000
 ANR  H12   C12  C11   115.56  3.000
 ANR  H12   C12  C13   117.16  3.000
 ANR  C11   C12  C13   127.28  3.000
 ANR  H11   C11  C10   119.16  3.000
 ANR  H11   C11  C12   118.28  3.000
 ANR  C10   C11  C12   122.56  3.000
 ANR  H10   C10  C9    116.14  3.000
 ANR  H10   C10  C11   118.17  3.000
 ANR  C9    C10  C11   125.69  3.000
 ANR  C8    C9   C19   124.46  3.000
 ANR  C8    C9   C10   117.84  3.000
 ANR  C19   C9   C10   117.70  3.000
 ANR  H193  C19  H192  107.55  3.000
 ANR  H193  C19  H191  106.76  3.000
 ANR  H192  C19  H191  107.11  3.000
 ANR  H193  C19  C9    110.83  3.000
 ANR  H192  C19  C9    113.48  3.000
 ANR  H191  C19  C9    110.79  3.000
 ANR  H8    C8   C7    118.46  3.000
 ANR  H8    C8   C9    115.75  3.000
 ANR  C7    C8   C9    125.76  3.000
 ANR  H7    C7   C6    115.98  3.000
 ANR  H7    C7   C8    113.89  3.000
 ANR  C6    C7   C8    130.06  3.000
 ANR  C5    C6   C1    118.06  3.000
 ANR  C5    C6   C7    117.34  3.000
 ANR  C1    C6   C7    124.47  3.000
 ANR  C2    C1   C18   105.25  3.000
 ANR  C2    C1   C17   109.28  3.000
 ANR  C18   C1   C17   109.90  3.000
 ANR  C2    C1   C6    110.33  3.000
 ANR  C18   C1   C6    112.96  3.000
 ANR  C17   C1   C6    109.03  3.000
 ANR  H173  C17  H172  107.72  3.000
 ANR  H173  C17  H171  107.24  3.000
 ANR  H172  C17  H171  107.80  3.000
 ANR  H173  C17  C1    111.57  3.000
 ANR  H172  C17  C1    110.45  3.000
 ANR  H171  C17  C1    111.86  3.000
 ANR  H183  C18  H182  107.64  3.000
 ANR  H183  C18  H181  108.02  3.000
 ANR  H182  C18  H181  106.45  3.000
 ANR  H183  C18  C1    111.22  3.000
 ANR  H182  C18  C1    109.28  3.000
 ANR  H181  C18  C1    113.94  3.000
 ANR  H22   C2   H21   106.57  3.000
 ANR  H22   C2   C3    110.63  3.000
 ANR  H21   C2   C3    108.40  3.000
 ANR  H22   C2   C1    108.38  3.000
 ANR  H21   C2   C1    108.70  3.000
 ANR  C3    C2   C1    113.90  3.000
 ANR  H32   C3   H31   105.33  3.000
 ANR  H32   C3   C4    110.43  3.000
 ANR  H31   C3   C4    109.87  3.000
 ANR  H32   C3   C2    111.35  3.000
 ANR  H31   C3   C2    110.15  3.000
 ANR  C4    C3   C2    109.63  3.000
 ANR  H4    C4   C5    118.62  3.000
 ANR  H4    C4   C3    117.61  3.000
 ANR  C5    C4   C3    123.76  3.000
 ANR  C16   C5   C4    118.58  3.000
 ANR  C16   C5   C6    119.68  3.000
 ANR  C4    C5   C6    121.66  3.000
 ANR  H163  C16  H162  107.33  3.000
 ANR  H163  C16  H161  106.97  3.000
 ANR  H162  C16  H161  107.48  3.000
 ANR  H163  C16  C5    112.38  3.000
 ANR  H162  C16  C5    110.47  3.000
 ANR  H161  C16  C5    111.95  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
 ANR  Var_01  C3    C2   C1   C6   -51.07  30.0  1
 ANR  Var_02  C3    C4   C5   C6    -5.19  30.0  1
 ANR  Var_03  C4    C5   C6   C1     6.16  30.0  1
 ANR  Var_04  C4    C3   C2   C1    51.96  30.0  1
 ANR  Var_05  C5    C6   C1   C2    21.40  30.0  1
 ANR  Var_06  C5    C4   C3   C2   -23.69  30.0  1
 ANR  Var_07  C1    C6   C7   C8    -4.12   0.0  2
 ANR  Var_08  H171  C17  C1   C6    57.06  30.0  3
 ANR  Var_09  H181  C18  C1   C6    77.64  30.0  3
 ANR  Var_10  H161  C16  C5   C6    57.27  30.0  3
 ANR  Var_11  C6    C7   C8   C9   173.98  30.0  2
 ANR  Var_12  C11   C12  C13  C14  179.63   0.0  2
 ANR  Var_13  C9    C10  C11  C12  179.67   0.0  2
 ANR  Var_14  C7    C8   C9   C10  178.03   0.0  2
 ANR  Var_15  C20   C13  C14  C15   -0.55  30.0  2
 ANR  Var_16  C10   C11  C12  C13  178.42  30.0  2
 ANR  Var_17  C19   C9   C10  C11   -0.67  30.0  2
 ANR  Var_18  H151  C15  C14  C13  179.62   0.0  2
 ANR  Var_19  H201  C20  C13  C14   59.68  30.0  3
 ANR  Var_20  H191  C19  C9   C10   61.12  30.0  3

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
 ANR  plan-1  C15   0.020
 ANR  plan-1  C14   0.020
 ANR  plan-1  C13   0.020
 ANR  plan-1  H151  0.020
 ANR  plan-1  H152  0.020
 ANR  plan-1  H14   0.020
 ANR  plan-2  C14   0.020
 ANR  plan-2  C13   0.020
 ANR  plan-2  C20   0.020
 ANR  plan-2  C12   0.020
 ANR  plan-2  C11   0.020
 ANR  plan-2  H12   0.020
 ANR  plan-3  C12   0.020
 ANR  plan-3  C11   0.020
 ANR  plan-3  C10   0.020
 ANR  plan-3  C9    0.020
 ANR  plan-3  H11   0.020
 ANR  plan-3  H10   0.020
 ANR  plan-4  C10   0.020
 ANR  plan-4  C9    0.020
 ANR  plan-4  C19   0.020
 ANR  plan-4  C8    0.020
 ANR  plan-4  C7    0.020
 ANR  plan-4  H8    0.020
 ANR  plan-5  C8    0.020
 ANR  plan-5  C7    0.020
 ANR  plan-5  C6    0.020
 ANR  plan-5  C1    0.020
 ANR  plan-5  C5    0.020
 ANR  plan-5  H7    0.020

