# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun Jul 31 23:36:33 2022
#   Inital geometry file: a 110 line input string
#   Ligand name: methyl 3,7,11-trimethyldodeca-2,6,10-trienoate
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COC(=O)\C=C(\C)CC\C=C(/C)CCC=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
 J10  J10  "Methyl farnesoate"  ligand  44  18  .  2022-08-10  2022-09-22
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_J10
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
 J10  C1   C  CH3   0  -0.420  28.4632   -3.7702  49.0613
 J10  O1   O  O2    0  -0.464  29.3465   -4.5115  48.2265
 J10  C2   C  C     0   0.570  30.2458   -5.2949  48.8248
 J10  O2   O  O     0  -0.454  30.3212   -5.3950  50.0287
 J10  C3   C  C1    0  -0.435  31.0798   -5.9667  47.8213
 J10  C4   C  C     0   0.178  32.0067   -6.9076  48.0639
 J10  C5   C  CH3   0  -0.719  32.7879   -7.4836  46.9253
 J10  C6   C  CH2   0  -0.496  32.3835   -7.4412  49.4151
 J10  C7   C  CH2   0  -0.490  33.4993   -6.5975  50.0587
 J10  C8   C  C1    0  -0.266  33.9691   -7.2102  51.3416
 J10  C9   C  C     0   0.083  33.7223   -6.7922  52.5853
 J10  C10  C  CH3   0  -0.723  32.9215   -5.5669  52.9200
 J10  C11  C  CH2   0  -0.442  34.2543   -7.4965  53.8088
 J10  C12  C  CH2   0  -0.526  34.8380   -8.9005  53.6340
 J10  C13  C  C1    0  -0.256  33.8203   -9.9315  53.2370
 J10  C14  C  C     0   0.088  33.0998  -10.6995  54.0592
 J10  C15  C  CH3   0  -0.703  32.0981  -11.6829  53.5264
 J10  C16  C  CH3   0  -0.719  33.1960  -10.6668  55.5560
 J10  H3   H  HCH3  0   0.247  27.8261   -3.1995  48.3916
 J10  H1   H  HCH3  0   0.234  27.8438   -4.4254  49.6742
 J10  H2   H  HCH3  0   0.234  29.0054   -3.0838  49.7125
 J10  H4   H  H     0   0.256  30.9104   -5.6628  46.7948
 J10  H7   H  HCH3  0   0.253  32.5943   -8.5555  46.8412
 J10  H5   H  HCH3  0   0.249  32.5541   -7.0134  45.9719
 J10  H6   H  HCH3  0   0.251  33.8601   -7.3788  47.1084
 J10  H8   H  HCH2  0   0.255  31.5302   -7.4742  50.0883
 J10  H9   H  HCH2  0   0.243  32.7430   -8.4674  49.2963
 J10  H10  H  HCH2  0   0.237  34.3425   -6.5359  49.3641
 J10  H11  H  HCH2  0   0.246  33.1390   -5.5788  50.1974
 J10  H12  H  H     0   0.225  34.5541   -8.1155  51.2085
 J10  H15  H  HCH3  0   0.233  33.5012   -4.8897  53.5524
 J10  H13  H  HCH3  0   0.239  32.5903   -5.0060  52.0493
 J10  H14  H  HCH3  0   0.235  32.0334   -5.8402  53.4952
 J10  H16  H  HCH2  0   0.237  35.0130   -6.8481  54.2637
 J10  H17  H  HCH2  0   0.226  33.4496   -7.5524  54.5506
 J10  H19  H  HCH2  0   0.245  35.3118   -9.1775  54.5776
 J10  H18  H  HCH2  0   0.234  35.6460   -8.8802  52.8977
 J10  H20  H  H     0   0.219  33.6436  -10.0445  52.1713
 J10  H23  H  HCH3  0   0.229  31.0955  -11.4636  53.9029
 J10  H21  H  HCH3  0   0.234  32.0576  -11.6797  52.4373
 J10  H22  H  HCH3  0   0.228  32.3344  -12.6989  53.8534
 J10  H25  H  HCH3  0   0.233  33.4489  -11.6555  55.9476
 J10  H26  H  HCH3  0   0.238  33.9338   -9.9604  55.9307
 J10  H24  H  HCH3  0   0.234  32.2310  -10.4012  55.9952

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
 J10  C5   C4   single  1.496  0.020  1.496
 J10  C3   C4   double  1.343  0.020  1.343
 J10  C3   C2   single  1.468  0.020  1.468
 J10  O1   C2   single  1.334  0.020  1.334
 J10  O1   C1   single  1.424  0.020  1.424
 J10  C4   C6   single  1.501  0.020  1.501
 J10  C2   O2   double  1.210  0.020  1.210
 J10  C6   C7   single  1.540  0.020  1.540
 J10  C7   C8   single  1.497  0.020  1.497
 J10  C8   C9   double  1.335  0.020  1.335
 J10  C10  C9   single  1.502  0.020  1.502
 J10  C9   C11  single  1.509  0.020  1.509
 J10  C13  C12  single  1.502  0.020  1.502
 J10  C13  C14  double  1.336  0.020  1.336
 J10  C15  C14  single  1.501  0.020  1.501
 J10  C12  C11  single  1.531  0.020  1.531
 J10  C14  C16  single  1.500  0.020  1.500
 J10  C1   H3   single  0.970  0.020  1.090
 J10  C1   H1   single  0.970  0.020  1.090
 J10  C1   H2   single  0.970  0.020  1.090
 J10  C3   H4   single  0.930  0.020  1.080
 J10  C5   H7   single  0.970  0.020  1.090
 J10  C5   H5   single  0.970  0.020  1.090
 J10  C5   H6   single  0.970  0.020  1.090
 J10  C6   H8   single  0.970  0.020  1.090
 J10  C6   H9   single  0.970  0.020  1.090
 J10  C7   H10  single  0.970  0.020  1.090
 J10  C7   H11  single  0.970  0.020  1.090
 J10  C8   H12  single  0.930  0.020  1.080
 J10  C10  H15  single  0.970  0.020  1.090
 J10  C10  H13  single  0.970  0.020  1.090
 J10  C10  H14  single  0.970  0.020  1.090
 J10  C11  H16  single  0.970  0.020  1.090
 J10  C11  H17  single  0.970  0.020  1.090
 J10  C12  H19  single  0.970  0.020  1.090
 J10  C12  H18  single  0.970  0.020  1.090
 J10  C13  H20  single  0.930  0.020  1.080
 J10  C15  H23  single  0.970  0.020  1.090
 J10  C15  H21  single  0.970  0.020  1.090
 J10  C15  H22  single  0.970  0.020  1.090
 J10  C16  H25  single  0.970  0.020  1.090
 J10  C16  H26  single  0.970  0.020  1.090
 J10  C16  H24  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
 J10  H2   C1   H1   108.97  3.000
 J10  H2   C1   H3   109.21  3.000
 J10  H1   C1   H3   109.21  3.000
 J10  H2   C1   O1   111.68  3.000
 J10  H1   C1   O1   111.67  3.000
 J10  H3   C1   O1   106.02  3.000
 J10  C2   O1   C1   117.45  3.000
 J10  C3   C2   O2   127.36  3.000
 J10  O2   C2   O1   122.45  3.000
 J10  C3   C2   O1   110.19  3.000
 J10  H4   C3   C4   118.39  3.000
 J10  H4   C3   C2   115.49  3.000
 J10  C4   C3   C2   126.12  3.000
 J10  C6   C4   C5   114.66  3.000
 J10  C6   C4   C3   125.80  3.000
 J10  C5   C4   C3   119.52  3.000
 J10  H6   C5   H5   108.42  3.000
 J10  H6   C5   H7   106.31  3.000
 J10  H5   C5   H7   108.56  3.000
 J10  H6   C5   C4   110.36  3.000
 J10  H5   C5   C4   112.84  3.000
 J10  H7   C5   C4   110.11  3.000
 J10  H9   C6   H8   107.25  3.000
 J10  H9   C6   C7   108.74  3.000
 J10  H8   C6   C7   109.06  3.000
 J10  H9   C6   C4   108.56  3.000
 J10  H8   C6   C4   111.79  3.000
 J10  C7   C6   C4   111.31  3.000
 J10  H11  C7   H10  106.44  3.000
 J10  H11  C7   C8   112.17  3.000
 J10  H10  C7   C8   108.98  3.000
 J10  H11  C7   C6   109.02  3.000
 J10  H10  C7   C6   108.90  3.000
 J10  C8   C7   C6   111.18  3.000
 J10  H12  C8   C9   118.34  3.000
 J10  H12  C8   C7   113.90  3.000
 J10  C9   C8   C7   127.74  3.000
 J10  C11  C9   C10  112.85  3.000
 J10  C11  C9   C8   122.97  3.000
 J10  C10  C9   C8   124.17  3.000
 J10  H14  C10  H13  107.63  3.000
 J10  H14  C10  H15  106.35  3.000
 J10  H13  C10  H15  107.78  3.000
 J10  H14  C10  C9   110.28  3.000
 J10  H13  C10  C9   113.89  3.000
 J10  H15  C10  C9   110.59  3.000
 J10  H17  C11  H16  104.91  3.000
 J10  H17  C11  C12  108.09  3.000
 J10  H16  C11  C12  109.02  3.000
 J10  H17  C11  C9   108.29  3.000
 J10  H16  C11  C9   107.72  3.000
 J10  C12  C11  C9   118.04  3.000
 J10  H18  C12  H19  105.43  3.000
 J10  H18  C12  C13  109.60  3.000
 J10  H19  C12  C13  110.39  3.000
 J10  H18  C12  C11  109.98  3.000
 J10  H19  C12  C11  107.43  3.000
 J10  C13  C12  C11  113.67  3.000
 J10  H20  C13  C14  117.15  3.000
 J10  H20  C13  C12  116.16  3.000
 J10  C14  C13  C12  126.68  3.000
 J10  C16  C14  C15  114.28  3.000
 J10  C16  C14  C13  124.53  3.000
 J10  C15  C14  C13  121.19  3.000
 J10  H22  C15  H21  108.05  3.000
 J10  H22  C15  H23  106.36  3.000
 J10  H21  C15  H23  108.02  3.000
 J10  H22  C15  C14  111.00  3.000
 J10  H21  C15  C14  112.18  3.000
 J10  H23  C15  C14  110.99  3.000
 J10  H24  C16  H26  107.61  3.000
 J10  H24  C16  H25  106.26  3.000
 J10  H26  C16  H25  107.88  3.000
 J10  H24  C16  C14  110.46  3.000
 J10  H26  C16  C14  113.66  3.000
 J10  H25  C16  C14  110.65  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
 J10  Var_01  C5   C4   C3   C2   -179.22   0.0  2
 J10  Var_02  C6   C4   C3   C2     -0.94   0.0  2
 J10  Var_03  C10  C9   C8   C7     -1.43   0.0  2
 J10  Var_04  C11  C9   C8   C7   -179.98   0.0  2
 J10  Var_05  C15  C14  C13  C12   179.17   0.0  2
 J10  Var_06  C16  C14  C13  C12    -0.47   0.0  2
 J10  Var_07  C3   C2   O1   C1   -179.25  30.0  3
 J10  Var_08  O2   C2   O1   C1      0.49  30.0  3
 J10  Var_09  C4   C3   C2   O1   -174.09  30.0  1
 J10  Var_10  C4   C3   C2   O2      6.19  30.0  1
 J10  Var_11  C7   C6   C4   C3    -88.42  30.0  3
 J10  Var_12  C8   C7   C6   C4   -174.26  30.0  3
 J10  Var_13  C7   C6   C4   C5     89.94  30.0  3
 J10  Var_14  C9   C8   C7   C6   -106.21  30.0  3
 J10  Var_15  C12  C11  C9   C8    -13.55  30.0  3
 J10  Var_16  C13  C12  C11  C9    -66.56  30.0  1
 J10  Var_17  C12  C11  C9   C10   167.76  30.0  3
 J10  Var_18  C14  C13  C12  C11   -90.90  30.0  1
 J10  Var_19  H4   C3   C4   C5      1.14   0.0  2
 J10  Var_20  H4   C3   C4   C6    179.43   0.0  2
 J10  Var_21  H12  C8   C9   C10  -179.53   0.0  2
 J10  Var_22  H12  C8   C9   C11     1.93   0.0  2
 J10  Var_23  H20  C13  C14  C15     0.49   0.0  2
 J10  Var_24  H20  C13  C14  C16  -179.16   0.0  2
 J10  Var_25  H4   C3   C2   O1      5.56  30.0  1
 J10  Var_26  H3   C1   O1   C2    179.55  30.0  3
 J10  Var_27  H1   C1   O1   C2    -61.61  30.0  3
 J10  Var_28  H2   C1   O1   C2     60.70  30.0  3
 J10  Var_29  H4   C3   C2   O2   -174.17  30.0  1
 J10  Var_30  H7   C5   C4   C3   -117.86  30.0  3
 J10  Var_31  H5   C5   C4   C3      3.61  30.0  3
 J10  Var_32  H6   C5   C4   C3    125.08  30.0  3
 J10  Var_33  H8   C6   C4   C3     33.81  30.0  3
 J10  Var_34  H9   C6   C4   C3    151.93  30.0  3
 J10  Var_35  H10  C7   C6   C4    -54.18  30.0  3
 J10  Var_36  H11  C7   C6   C4     61.57  30.0  3
 J10  Var_37  H8   C6   C4   C5   -147.83  30.0  3
 J10  Var_38  H9   C6   C4   C5    -29.71  30.0  3
 J10  Var_39  H7   C5   C4   C6     63.67  30.0  3
 J10  Var_40  H5   C5   C4   C6   -174.86  30.0  3
 J10  Var_41  H6   C5   C4   C6    -53.39  30.0  3
 J10  Var_42  H12  C8   C7   C6     71.96  30.0  3
 J10  Var_43  H8   C6   C7   C8     61.93  30.0  2
 J10  Var_44  H9   C6   C7   C8    -54.72  30.0  2
 J10  Var_45  H15  C10  C9   C8   -124.39  30.0  3
 J10  Var_46  H13  C10  C9   C8     -2.85  30.0  3
 J10  Var_47  H14  C10  C9   C8    118.27  30.0  3
 J10  Var_48  H16  C11  C9   C8    110.36  30.0  3
 J10  Var_49  H17  C11  C9   C8   -136.68  30.0  3
 J10  Var_50  H10  C7   C8   C9    133.75  30.0  2
 J10  Var_51  H11  C7   C8   C9     16.15  30.0  2
 J10  Var_52  H19  C12  C11  C9    171.01  30.0  1
 J10  Var_53  H18  C12  C11  C9     56.75  30.0  1
 J10  Var_54  H16  C11  C9   C10   -68.33  30.0  3
 J10  Var_55  H17  C11  C9   C10    44.63  30.0  3
 J10  Var_56  H15  C10  C9   C11    54.28  30.0  3
 J10  Var_57  H13  C10  C9   C11   175.82  30.0  3
 J10  Var_58  H14  C10  C9   C11   -63.06  30.0  3
 J10  Var_59  H20  C13  C12  C11    87.80  30.0  1
 J10  Var_60  H16  C11  C12  C13   170.19  30.0  3
 J10  Var_61  H17  C11  C12  C13    56.68  30.0  3
 J10  Var_62  H23  C15  C14  C13  -120.53  30.0  3
 J10  Var_63  H21  C15  C14  C13     0.42  30.0  3
 J10  Var_64  H22  C15  C14  C13   121.41  30.0  3
 J10  Var_65  H25  C16  C14  C13  -122.64  30.0  3
 J10  Var_66  H26  C16  C14  C13    -1.09  30.0  3
 J10  Var_67  H24  C16  C14  C13   119.97  30.0  3
 J10  Var_68  H19  C12  C13  C14    29.89  30.0  3
 J10  Var_69  H18  C12  C13  C14   145.58  30.0  3
 J10  Var_70  H25  C16  C14  C15    57.69  30.0  3
 J10  Var_71  H26  C16  C14  C15   179.24  30.0  3
 J10  Var_72  H24  C16  C14  C15   -59.69  30.0  3
 J10  Var_73  H23  C15  C14  C16    59.15  30.0  3
 J10  Var_74  H21  C15  C14  C16  -179.90  30.0  3
 J10  Var_75  H22  C15  C14  C16   -58.91  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
 J10  plan-1  C2   0.020
 J10  plan-1  C3   0.020
 J10  plan-1  C4   0.020
 J10  plan-1  C5   0.020
 J10  plan-1  C6   0.020
 J10  plan-1  H4   0.020
 J10  plan-2  O1   0.020
 J10  plan-2  C2   0.020
 J10  plan-2  O2   0.020
 J10  plan-2  C3   0.020
 J10  plan-3  C7   0.020
 J10  plan-3  C8   0.020
 J10  plan-3  C9   0.020
 J10  plan-3  C10  0.020
 J10  plan-3  C11  0.020
 J10  plan-3  H12  0.020
 J10  plan-4  C12  0.020
 J10  plan-4  C13  0.020
 J10  plan-4  C14  0.020
 J10  plan-4  C15  0.020
 J10  plan-4  C16  0.020
 J10  plan-4  H20  0.020

