# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Jul 21 20:34:21 2021
#   Inital geometry file: a 73 line input string
#   Ligand name: (2Z)-3,7-dimethylocta-2,6-dien-1-ol
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(C)=CCC\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
 NZZ  NZZ  (2Z)-3,7-dimethylocta-2,6-dien-1-ol  ligand  29  11  .  2022-03-23  2022-03-23
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_NZZ
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
 NZZ  CAA  C  CH3   0  -0.706  8.3696  51.2648  33.0292
 NZZ  CAB  C  C     0   0.089  7.5100  50.0643  33.2989
 NZZ  CAE  C  CH3   0  -0.718  6.2536  50.3511  34.0667
 NZZ  CAC  C  C1    0  -0.265  7.8685  48.8486  32.8783
 NZZ  CAF  C  CH2   0  -0.493  7.1205  47.5668  33.0882
 NZZ  CAG  C  CH2   0  -0.511  7.5919  46.8167  34.3462
 NZZ  CAH  C  C     0   0.122  6.8178  45.5415  34.5556
 NZZ  CAD  C  CH3   0  -0.715  5.5256  45.7057  35.3006
 NZZ  CAI  C  C1    0  -0.309  7.1986  44.3492  34.0925
 NZZ  CAJ  C  CH2   0  -0.200  8.4478  44.0355  33.3352
 NZZ  OAK  O  OH1   0  -0.677  8.0846  43.3920  32.1256
 NZZ  H1   H  HCH3  0   0.236  9.2546  51.0111  32.4459
 NZZ  H2   H  HCH3  0   0.231  7.8125  52.0300  32.4826
 NZZ  H3   H  HCH3  0   0.231  8.6994  51.7295  33.9621
 NZZ  H4   H  HCH3  0   0.235  5.6840  49.4563  34.3117
 NZZ  H5   H  HCH3  0   0.236  6.4895  50.8590  35.0052
 NZZ  H6   H  HCH3  0   0.236  5.5997  51.0248  33.5067
 NZZ  H7   H  H     0   0.222  8.8153  48.7569  32.3514
 NZZ  H8   H  HCH2  0   0.236  6.0443  47.7438  33.1536
 NZZ  H9   H  HCH2  0   0.240  7.2672  46.9149  32.2230
 NZZ  H10  H  HCH2  0   0.242  8.6653  46.6339  34.2732
 NZZ  H11  H  HCH2  0   0.241  7.4557  47.4703  35.2128
 NZZ  H12  H  HCH3  0   0.234  4.8983  46.4700  34.8338
 NZZ  H13  H  HCH3  0   0.239  4.9523  44.7800  35.3422
 NZZ  H14  H  HCH3  0   0.238  5.7071  46.0402  36.3251
 NZZ  H15  H  H     0   0.228  6.5538  43.4939  34.2826
 NZZ  H16  H  HCH2  0   0.205  9.0827  43.3798  33.9466
 NZZ  H17  H  HCH2  0   0.200  9.0285  44.9434  33.1405
 NZZ  H18  H  HOH1  0   0.452  8.8924  43.0928  31.6982

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
 NZZ  OAK  CAJ  single  1.417  0.020  1.417
 NZZ  CAJ  CAI  single  1.494  0.020  1.494
 NZZ  CAA  CAB  single  1.501  0.020  1.501
 NZZ  CAB  CAE  single  1.500  0.020  1.500
 NZZ  CAB  CAC  double  1.335  0.020  1.335
 NZZ  CAC  CAF  single  1.499  0.020  1.499
 NZZ  CAF  CAG  single  1.539  0.020  1.539
 NZZ  CAI  CAH  double  1.335  0.020  1.335
 NZZ  CAG  CAH  single  1.506  0.020  1.506
 NZZ  CAH  CAD  single  1.501  0.020  1.501
 NZZ  CAA  H1   single  0.970  0.020  1.090
 NZZ  CAA  H2   single  0.970  0.020  1.090
 NZZ  CAA  H3   single  0.970  0.020  1.090
 NZZ  CAE  H4   single  0.970  0.020  1.090
 NZZ  CAE  H5   single  0.970  0.020  1.090
 NZZ  CAE  H6   single  0.970  0.020  1.090
 NZZ  CAC  H7   single  0.930  0.020  1.080
 NZZ  CAF  H8   single  0.970  0.020  1.090
 NZZ  CAF  H9   single  0.970  0.020  1.090
 NZZ  CAG  H10  single  0.970  0.020  1.090
 NZZ  CAG  H11  single  0.970  0.020  1.090
 NZZ  CAD  H12  single  0.970  0.020  1.090
 NZZ  CAD  H13  single  0.970  0.020  1.090
 NZZ  CAD  H14  single  0.970  0.020  1.090
 NZZ  CAI  H15  single  0.930  0.020  1.080
 NZZ  CAJ  H16  single  0.970  0.020  1.090
 NZZ  CAJ  H17  single  0.970  0.020  1.090
 NZZ  OAK  H18  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
 NZZ  H3   CAA  H2   106.43  3.000
 NZZ  H3   CAA  H1   108.11  3.000
 NZZ  H2   CAA  H1   108.01  3.000
 NZZ  H3   CAA  CAB  111.07  3.000
 NZZ  H2   CAA  CAB  110.97  3.000
 NZZ  H1   CAA  CAB  112.03  3.000
 NZZ  CAC  CAB  CAE  124.06  3.000
 NZZ  CAC  CAB  CAA  121.19  3.000
 NZZ  CAE  CAB  CAA  114.75  3.000
 NZZ  H6   CAE  H5   106.42  3.000
 NZZ  H6   CAE  H4   108.00  3.000
 NZZ  H5   CAE  H4   107.56  3.000
 NZZ  H6   CAE  CAB  110.89  3.000
 NZZ  H5   CAE  CAB  110.34  3.000
 NZZ  H4   CAE  CAB  113.34  3.000
 NZZ  H7   CAC  CAF  115.48  3.000
 NZZ  H7   CAC  CAB  117.59  3.000
 NZZ  CAF  CAC  CAB  126.90  3.000
 NZZ  H9   CAF  H8   106.03  3.000
 NZZ  H9   CAF  CAG  108.38  3.000
 NZZ  H8   CAF  CAG  109.38  3.000
 NZZ  H9   CAF  CAC  109.40  3.000
 NZZ  H8   CAF  CAC  111.18  3.000
 NZZ  CAG  CAF  CAC  112.24  3.000
 NZZ  H11  CAG  H10  106.00  3.000
 NZZ  H11  CAG  CAH  109.37  3.000
 NZZ  H10  CAG  CAH  111.89  3.000
 NZZ  H11  CAG  CAF  108.56  3.000
 NZZ  H10  CAG  CAF  109.17  3.000
 NZZ  CAH  CAG  CAF  111.65  3.000
 NZZ  CAI  CAH  CAD  121.04  3.000
 NZZ  CAD  CAH  CAG  114.77  3.000
 NZZ  CAI  CAH  CAG  124.16  3.000
 NZZ  H14  CAD  H13  108.16  3.000
 NZZ  H14  CAD  H12  106.36  3.000
 NZZ  H13  CAD  H12  107.95  3.000
 NZZ  H14  CAD  CAH  110.84  3.000
 NZZ  H13  CAD  CAH  112.28  3.000
 NZZ  H12  CAD  CAH  111.01  3.000
 NZZ  H15  CAI  CAJ  114.78  3.000
 NZZ  H15  CAI  CAH  118.21  3.000
 NZZ  CAJ  CAI  CAH  127.01  3.000
 NZZ  H17  CAJ  H16  106.70  3.000
 NZZ  H17  CAJ  OAK  111.13  3.000
 NZZ  H16  CAJ  OAK  110.61  3.000
 NZZ  H17  CAJ  CAI  111.06  3.000
 NZZ  H16  CAJ  CAI  109.05  3.000
 NZZ  OAK  CAJ  CAI  108.28  3.000
 NZZ  H18  OAK  CAJ  107.78  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
 NZZ  Var_01  CAF  CAC  CAB  CAA   179.26   0.0  2
 NZZ  Var_02  CAJ  CAI  CAH  CAG     2.03   0.0  2
 NZZ  Var_03  CAG  CAF  CAC  CAB   -93.20  30.0  3
 NZZ  Var_04  CAH  CAG  CAF  CAC   179.15  30.0  3
 NZZ  Var_05  CAI  CAH  CAG  CAF    92.40  30.0  3
 NZZ  Var_06  OAK  CAJ  CAI  CAH  -125.45  30.0  1
 NZZ  Var_07  H4   CAE  CAB  CAA  -175.84  30.0  3
 NZZ  Var_08  H1   CAA  CAB  CAE  -178.39  30.0  3
 NZZ  Var_09  H12  CAD  CAH  CAG    53.31  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
 NZZ  plan-1  CAA  0.020
 NZZ  plan-1  CAB  0.020
 NZZ  plan-1  CAE  0.020
 NZZ  plan-1  CAC  0.020
 NZZ  plan-1  CAF  0.020
 NZZ  plan-1  H7   0.020
 NZZ  plan-2  CAG  0.020
 NZZ  plan-2  CAH  0.020
 NZZ  plan-2  CAD  0.020
 NZZ  plan-2  CAI  0.020
 NZZ  plan-2  CAJ  0.020
 NZZ  plan-2  H15  0.020

