# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Jul 21 16:42:33 2021
#   Inital geometry file: a 71 line input string
#   Ligand name: 7-methyl-3-methylidene-oct-1-ene
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(C)CCCC(=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
 N6Q  N6Q  7-methyl-3-methylidene-oct-1-ene  ligand  28  10  .  2022-03-23  2023-02-15
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_N6Q
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
 N6Q  C1   C  C2    0  -0.521  35.0670  27.9063  79.8937
 N6Q  C2   C  C1    0  -0.220  33.7975  27.6506  80.2024
 N6Q  C3   C  C     0   0.118  32.6186  28.1492  79.4717
 N6Q  C4   C  C2    0  -0.590  32.6154  28.2426  78.1406
 N6Q  C5   C  CH2   0  -0.485  31.4600  28.5475  80.3528
 N6Q  C6   C  CH2   0  -0.455  30.1178  28.7828  79.6697
 N6Q  C7   C  CH2   0  -0.391  29.4589  27.5059  79.1566
 N6Q  C8   C  CH1   0  -0.230  28.0361  27.6967  78.6287
 N6Q  C9   C  CH3   0  -0.658  27.9900  28.6359  77.4265
 N6Q  C10  C  CH3   0  -0.650  27.4187  26.3482  78.2707
 N6Q  H1   H  H     0   0.238  35.3395  28.5371  79.0562
 N6Q  H2   H  H     0   0.243  35.8785  27.4976  80.4811
 N6Q  H3   H  H     0   0.246  33.5871  27.0519  81.0852
 N6Q  H4   H  H     0   0.238  33.4672  27.9264  77.5520
 N6Q  H5   H  H     0   0.236  31.7664  28.6275  77.5903
 N6Q  H6   H  HCH2  0   0.252  31.7542  29.4528  80.8956
 N6Q  H7   H  HCH2  0   0.232  31.3407  27.7821  81.1281
 N6Q  H8   H  HCH2  0   0.221  30.2393  29.5119  78.8637
 N6Q  H9   H  HCH2  0   0.228  29.4480  29.2539  80.3955
 N6Q  H10  H  HCH2  0   0.213  29.4320  26.7800  79.9774
 N6Q  H11  H  HCH2  0   0.209  30.0706  27.0498  78.3712
 N6Q  H12  H  HCH1  0   0.208  27.4368  28.1435  79.4320
 N6Q  H13  H  HCH3  0   0.227  28.3519  29.6357  77.6683
 N6Q  H14  H  HCH3  0   0.211  28.6055  28.2490  76.6096
 N6Q  H15  H  HCH3  0   0.224  26.9715  28.7415  77.0479
 N6Q  H16  H  HCH3  0   0.222  27.4319  25.6644  79.1211
 N6Q  H17  H  HCH3  0   0.223  26.3820  26.4557  77.9467
 N6Q  H18  H  HCH3  0   0.211  27.9719  25.8738  77.4560

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
 N6Q  C10  C8   single  1.526  0.020  1.526
 N6Q  C4   C3   double  1.334  0.020  1.334
 N6Q  C8   C9   single  1.526  0.020  1.526
 N6Q  C8   C7   single  1.529  0.020  1.529
 N6Q  C7   C6   single  1.526  0.020  1.526
 N6Q  C6   C5   single  1.524  0.020  1.524
 N6Q  C3   C5   single  1.509  0.020  1.509
 N6Q  C3   C2   single  1.474  0.020  1.474
 N6Q  C1   C2   double  1.331  0.020  1.331
 N6Q  C1   H1   single  0.930  0.020  1.080
 N6Q  C1   H2   single  0.930  0.020  1.080
 N6Q  C2   H3   single  0.930  0.020  1.080
 N6Q  C4   H4   single  0.930  0.020  1.080
 N6Q  C4   H5   single  0.930  0.020  1.080
 N6Q  C5   H6   single  0.970  0.020  1.090
 N6Q  C5   H7   single  0.970  0.020  1.090
 N6Q  C6   H8   single  0.970  0.020  1.090
 N6Q  C6   H9   single  0.970  0.020  1.090
 N6Q  C7   H10  single  0.970  0.020  1.090
 N6Q  C7   H11  single  0.970  0.020  1.090
 N6Q  C8   H12  single  0.970  0.020  1.090
 N6Q  C9   H13  single  0.970  0.020  1.090
 N6Q  C9   H14  single  0.970  0.020  1.090
 N6Q  C9   H15  single  0.970  0.020  1.090
 N6Q  C10  H16  single  0.970  0.020  1.090
 N6Q  C10  H17  single  0.970  0.020  1.090
 N6Q  C10  H18  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
 N6Q  H2   C1   H1   116.81  3.000
 N6Q  H2   C1   C2   121.12  3.000
 N6Q  H1   C1   C2   122.07  3.000
 N6Q  H3   C2   C3   115.72  3.000
 N6Q  H3   C2   C1   118.60  3.000
 N6Q  C3   C2   C1   125.65  3.000
 N6Q  C5   C3   C4   124.20  3.000
 N6Q  C5   C3   C2   114.45  3.000
 N6Q  C4   C3   C2   121.34  3.000
 N6Q  H5   C4   H4   116.40  3.000
 N6Q  H5   C4   C3   122.27  3.000
 N6Q  H4   C4   C3   121.33  3.000
 N6Q  H7   C5   H6   104.82  3.000
 N6Q  H7   C5   C6   109.21  3.000
 N6Q  H6   C5   C6   109.32  3.000
 N6Q  H7   C5   C3   108.20  3.000
 N6Q  H6   C5   C3   107.52  3.000
 N6Q  C6   C5   C3   117.07  3.000
 N6Q  H9   C6   H8   105.65  3.000
 N6Q  H9   C6   C7   108.61  3.000
 N6Q  H8   C6   C7   110.98  3.000
 N6Q  H9   C6   C5   107.96  3.000
 N6Q  H8   C6   C5   109.59  3.000
 N6Q  C7   C6   C5   113.69  3.000
 N6Q  H11  C7   H10  105.97  3.000
 N6Q  H11  C7   C8   108.91  3.000
 N6Q  H10  C7   C8   108.56  3.000
 N6Q  H11  C7   C6   110.40  3.000
 N6Q  H10  C7   C6   108.23  3.000
 N6Q  C8   C7   C6   114.42  3.000
 N6Q  H12  C8   C10  108.10  3.000
 N6Q  H12  C8   C9   108.03  3.000
 N6Q  C10  C8   C9   110.29  3.000
 N6Q  H12  C8   C7   107.83  3.000
 N6Q  C9   C8   C7   112.13  3.000
 N6Q  C10  C8   C7   110.31  3.000
 N6Q  H15  C9   H14  107.47  3.000
 N6Q  H15  C9   H13  107.33  3.000
 N6Q  H14  C9   H13  107.65  3.000
 N6Q  H15  C9   C8   111.15  3.000
 N6Q  H14  C9   C8   110.71  3.000
 N6Q  H13  C9   C8   112.30  3.000
 N6Q  H18  C10  H17  107.59  3.000
 N6Q  H18  C10  H16  107.62  3.000
 N6Q  H17  C10  H16  107.73  3.000
 N6Q  H18  C10  C8   110.71  3.000
 N6Q  H17  C10  C8   111.53  3.000
 N6Q  H16  C10  C8   111.47  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
 N6Q  Var_01  C4   C3   C2  C1    38.17  30.0  1
 N6Q  Var_02  C6   C5   C3  C2  -167.16  30.0  3
 N6Q  Var_03  C7   C6   C5  C3    70.77  30.0  2
 N6Q  Var_04  C8   C7   C6  C5   172.63  30.0  2
 N6Q  Var_05  C10  C8   C7  C6  -174.40  30.0  2
 N6Q  Var_06  H4   C4   C3  C2     1.93   0.0  2
 N6Q  Var_07  H1   C1   C2  C3     0.91   0.0  2
 N6Q  Var_08  H16  C10  C8  C7    56.20  30.0  3
 N6Q  Var_09  H13  C9   C8  C7   -61.13  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
 N6Q  plan-1  C2  0.020
 N6Q  plan-1  C3  0.020
 N6Q  plan-1  C4  0.020
 N6Q  plan-1  C5  0.020
 N6Q  plan-1  H4  0.020
 N6Q  plan-1  H5  0.020
 N6Q  plan-2  C1  0.020
 N6Q  plan-2  C2  0.020
 N6Q  plan-2  C3  0.020
 N6Q  plan-2  H1  0.020
 N6Q  plan-2  H2  0.020
 N6Q  plan-2  H3  0.020

