# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Apr 24 10:23:49 2020
#   Inital geometry file: a 103 line input string
#   Ligand name: (2Z,6E)-3,7,11-trimethyldodeca-2,6,10-trien-1-ol
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(C)=CCC\C(C)=C\CC\C(C)=C/CO
#
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
 N1S  N1S  (2Z,6E)-3,7,11-trimethyldodeca-2,6,10-trien-1-ol  ligand  42  16  .  2021-08-15  2023-02-15
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_N1S
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
 N1S  C1    C  CH3   0  -0.719  -4.3511  -2.0019   0.9701
 N1S  C2    C  C     0   0.081  -5.0011  -0.8086   0.3352
 N1S  C3    C  CH3   0  -0.705  -6.4526  -0.9984   0.0008
 N1S  C4    C  C1    0  -0.257  -4.3773   0.3412   0.0661
 N1S  C5    C  CH2   0  -0.488  -2.9402   0.6848   0.3067
 N1S  C6    C  CH2   0  -0.482  -2.1417   0.7333  -1.0060
 N1S  C7    C  C     0   0.112  -0.7129   1.1699  -0.8161
 N1S  C8    C  CH3   0  -0.729  -0.5131   2.6355  -0.5645
 N1S  C9    C  C1    0  -0.271   0.2765   0.2747  -0.8692
 N1S  C10   C  CH2   0  -0.489   1.7400   0.5141  -0.6618
 N1S  C11   C  CH2   0  -0.514   2.1884   0.1115   0.7535
 N1S  C12   C  C     0   0.128   3.6619   0.3539   0.9578
 N1S  C13   C  CH3   0  -0.718   4.0105   1.6970   1.5268
 N1S  C14   C  C1    0  -0.306   4.6144  -0.5185   0.6206
 N1S  C15   C  CH2   0  -0.205   4.4111  -1.8752   0.0300
 N1S  O1    O  OH1   0  -0.675   4.9164  -1.8697  -1.2958
 N1S  H11   H  HCH3  0   0.239  -3.3154  -1.8321   1.2566
 N1S  H21   H  HCH3  0   0.233  -4.8989  -2.3083   1.8646
 N1S  H31   H  HCH3  0   0.235  -4.3713  -2.8562   0.2883
 N1S  H13   H  HCH3  0   0.230  -7.0288  -1.2560   0.8934
 N1S  H33   H  HCH3  0   0.235  -6.8942  -0.1042  -0.4386
 N1S  H23   H  HCH3  0   0.230  -6.5886  -1.8239  -0.7031
 N1S  H4    H  H     0   0.221  -4.9568   1.1257  -0.4163
 N1S  H25   H  HCH2  0   0.231  -2.8889   1.6596   0.8016
 N1S  H15   H  HCH2  0   0.235  -2.4617  -0.0260   0.9827
 N1S  H16   H  HCH2  0   0.234  -2.1698  -0.2587  -1.4637
 N1S  H26   H  HCH2  0   0.226  -2.6451   1.4130  -1.7028
 N1S  H28   H  HCH3  0   0.237  -1.1281   2.9800   0.2697
 N1S  H38   H  HCH3  0   0.238   0.5178   2.8961  -0.3335
 N1S  H18   H  HCH3  0   0.237  -0.8221   3.2199  -1.4352
 N1S  H9    H  H     0   0.221   0.0023  -0.7626  -1.0501
 N1S  H101  H  HCH2  0   0.240   2.3100  -0.0781  -1.3832
 N1S  H102  H  HCH2  0   0.235   2.0059   1.5571  -0.8476
 N1S  H111  H  HCH2  0   0.242   1.6178   0.6951   1.4809
 N1S  H112  H  HCH2  0   0.243   1.9229  -0.9329   0.9284
 N1S  H133  H  HCH3  0   0.239   3.6387   1.7953   2.5498
 N1S  H132  H  HCH3  0   0.238   5.0857   1.8734   1.5409
 N1S  H131  H  HCH3  0   0.234   3.5427   2.4999   0.9513
 N1S  H14   H  H     0   0.228   5.6518  -0.2295   0.7713
 N1S  H151  H  HCH2  0   0.206   4.9435  -2.6150   0.6421
 N1S  H152  H  HCH2  0   0.198   3.3532  -2.1580   0.0475
 N1S  HO1   H  HOH1  0   0.451   4.9220  -2.7789  -1.6097

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
 N1S  C3   C2    single  1.502  0.020  1.502
 N1S  C1   C2    single  1.500  0.020  1.500
 N1S  C2   C4    double  1.336  0.020  1.336
 N1S  C4   C5    single  1.497  0.020  1.497
 N1S  C5   C6    single  1.537  0.020  1.537
 N1S  C6   C7    single  1.506  0.020  1.506
 N1S  C7   C9    double  1.335  0.020  1.335
 N1S  C7   C8    single  1.500  0.020  1.500
 N1S  C9   C10   single  1.497  0.020  1.497
 N1S  C11  C10   single  1.538  0.020  1.538
 N1S  C11  C12   single  1.507  0.020  1.507
 N1S  C13  C12   single  1.500  0.020  1.500
 N1S  C12  C14   double  1.335  0.020  1.335
 N1S  C14  C15   single  1.494  0.020  1.494
 N1S  C15  O1    single  1.419  0.020  1.419
 N1S  C1   H11   single  0.970  0.020  1.090
 N1S  C1   H21   single  0.970  0.020  1.090
 N1S  C1   H31   single  0.970  0.020  1.090
 N1S  C3   H13   single  0.970  0.020  1.090
 N1S  C3   H33   single  0.970  0.020  1.090
 N1S  C3   H23   single  0.970  0.020  1.090
 N1S  C4   H4    single  0.930  0.020  1.080
 N1S  C5   H25   single  0.970  0.020  1.090
 N1S  C5   H15   single  0.970  0.020  1.090
 N1S  C6   H16   single  0.970  0.020  1.090
 N1S  C6   H26   single  0.970  0.020  1.090
 N1S  C8   H28   single  0.970  0.020  1.090
 N1S  C8   H38   single  0.970  0.020  1.090
 N1S  C8   H18   single  0.970  0.020  1.090
 N1S  C9   H9    single  0.930  0.020  1.080
 N1S  C10  H101  single  0.970  0.020  1.090
 N1S  C10  H102  single  0.970  0.020  1.090
 N1S  C11  H111  single  0.970  0.020  1.090
 N1S  C11  H112  single  0.970  0.020  1.090
 N1S  C13  H133  single  0.970  0.020  1.090
 N1S  C13  H132  single  0.970  0.020  1.090
 N1S  C13  H131  single  0.970  0.020  1.090
 N1S  C14  H14   single  0.930  0.020  1.080
 N1S  C15  H151  single  0.970  0.020  1.090
 N1S  C15  H152  single  0.970  0.020  1.090
 N1S  O1   HO1   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
 N1S  H31   C1   H21   106.39  3.000
 N1S  H31   C1   H11   107.68  3.000
 N1S  H21   C1   H11   107.79  3.000
 N1S  H31   C1   C2    110.47  3.000
 N1S  H21   C1   C2    110.63  3.000
 N1S  H11   C1   C2    113.57  3.000
 N1S  C4    C2   C3    121.03  3.000
 N1S  C4    C2   C1    124.60  3.000
 N1S  C3    C2   C1    114.37  3.000
 N1S  H23   C3   H33   108.03  3.000
 N1S  H23   C3   H13   106.39  3.000
 N1S  H33   C3   H13   108.00  3.000
 N1S  H23   C3   C2    111.04  3.000
 N1S  H33   C3   C2    112.20  3.000
 N1S  H13   C3   C2    110.94  3.000
 N1S  H4    C4   C5    114.64  3.000
 N1S  H4    C4   C2    117.47  3.000
 N1S  C5    C4   C2    127.85  3.000
 N1S  H15   C5   H25   106.23  3.000
 N1S  H15   C5   C6    108.76  3.000
 N1S  H25   C5   C6    109.50  3.000
 N1S  H15   C5   C4    111.78  3.000
 N1S  H25   C5   C4    108.79  3.000
 N1S  C6    C5   C4    111.63  3.000
 N1S  H26   C6   H16   106.56  3.000
 N1S  H26   C6   C7    109.64  3.000
 N1S  H16   C6   C7    109.90  3.000
 N1S  H26   C6   C5    108.90  3.000
 N1S  H16   C6   C5    108.40  3.000
 N1S  C7    C6   C5    113.22  3.000
 N1S  C9    C7   C8    124.26  3.000
 N1S  C8    C7   C6    115.51  3.000
 N1S  C9    C7   C6    120.23  3.000
 N1S  H18   C8   H38   107.98  3.000
 N1S  H18   C8   H28   106.29  3.000
 N1S  H38   C8   H28   107.20  3.000
 N1S  H18   C8   C7    110.55  3.000
 N1S  H38   C8   C7    113.31  3.000
 N1S  H28   C8   C7    111.18  3.000
 N1S  H9    C9   C10   114.95  3.000
 N1S  H9    C9   C7    117.32  3.000
 N1S  C10   C9   C7    127.69  3.000
 N1S  H102  C10  H101  106.14  3.000
 N1S  H102  C10  C11   109.59  3.000
 N1S  H101  C10  C11   108.26  3.000
 N1S  H102  C10  C9    111.53  3.000
 N1S  H101  C10  C9    109.36  3.000
 N1S  C11   C10  C9    111.75  3.000
 N1S  H112  C11  H111  106.09  3.000
 N1S  H112  C11  C12   111.71  3.000
 N1S  H111  C11  C12   109.52  3.000
 N1S  H112  C11  C10   109.08  3.000
 N1S  H111  C11  C10   108.68  3.000
 N1S  C12   C11  C10   111.57  3.000
 N1S  C14   C12  C13   121.01  3.000
 N1S  C14   C12  C11   123.93  3.000
 N1S  C13   C12  C11   115.01  3.000
 N1S  H131  C13  H132  108.07  3.000
 N1S  H131  C13  H133  106.33  3.000
 N1S  H132  C13  H133  108.00  3.000
 N1S  H131  C13  C12   111.01  3.000
 N1S  H132  C13  C12   112.29  3.000
 N1S  H133  C13  C12   110.89  3.000
 N1S  H14   C14  C15   115.22  3.000
 N1S  H14   C14  C12   118.16  3.000
 N1S  C15   C14  C12   126.61  3.000
 N1S  H152  C15  H151  106.58  3.000
 N1S  H152  C15  O1    111.10  3.000
 N1S  H151  C15  O1    110.54  3.000
 N1S  H152  C15  C14   111.08  3.000
 N1S  H151  C15  C14   109.00  3.000
 N1S  O1    C15  C14   108.52  3.000
 N1S  HO1   O1   C15   107.66  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
 N1S  Var_01  C5    C4   C2   C1      0.95   0.0  2
 N1S  Var_02  C10   C9   C7   C6   -177.86   0.0  2
 N1S  Var_03  C15   C14  C12  C11    -1.78   0.0  2
 N1S  Var_04  C6    C5   C4   C2    107.09  30.0  3
 N1S  Var_05  C7    C6   C5   C4    175.98  30.0  3
 N1S  Var_06  C9    C7   C6   C5    104.53  30.0  3
 N1S  Var_07  C11   C10  C9   C7    100.05  30.0  3
 N1S  Var_08  C12   C11  C10  C9    179.99  30.0  2
 N1S  Var_09  C13   C12  C11  C10    91.85  30.0  3
 N1S  Var_10  O1    C15  C14  C12   113.07  30.0  3
 N1S  Var_11  H13   C3   C2   C1     57.89  30.0  3
 N1S  Var_12  H11   C1   C2   C3   -176.84  30.0  3
 N1S  Var_13  H28   C8   C7   C6     53.38  30.0  3
 N1S  Var_14  H133  C13  C12  C11    66.17  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
 N1S  plan-1  C1   0.020
 N1S  plan-1  C2   0.020
 N1S  plan-1  C3   0.020
 N1S  plan-1  C4   0.020
 N1S  plan-1  C5   0.020
 N1S  plan-1  H4   0.020
 N1S  plan-2  C6   0.020
 N1S  plan-2  C7   0.020
 N1S  plan-2  C8   0.020
 N1S  plan-2  C9   0.020
 N1S  plan-2  C10  0.020
 N1S  plan-2  H9   0.020
 N1S  plan-3  C11  0.020
 N1S  plan-3  C12  0.020
 N1S  plan-3  C13  0.020
 N1S  plan-3  C14  0.020
 N1S  plan-3  C15  0.020
 N1S  plan-3  H14  0.020

