# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon Mar 23 11:28:53 2020
#   Inital geometry file: a 87 line input string
#   Ligand name: (4aS,7S)-4a-methyl-7-(prop-1-en-2-yl)-2,3,4,4a,5,6,7,8-octahydroquinolinium
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(=C)[C@H]1CC[C@@]2(C)CCC[NH+]=C2C1
#
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
 1SV  1SV  (4aS,7S)-4a-methyl-7-(prop-1-en-2-yl)-2,3,4,4a,5,6,7,8-octahydroquinolinium  ligand  36  14  .  2021-08-03  2022-09-22
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_1SV
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
 1SV  C2   C  CH2   0  -0.488   3.1688  -0.3633   0.3911
 1SV  C1   C  CH2   0  -0.291   2.5395  -1.5963  -0.2166
 1SV  N1   N  NC1   1  -0.540   1.2607  -1.2847  -0.8543
 1SV  C9   C  C     0   0.524   0.5503  -0.2266  -0.7079
 1SV  C4   C  CT    0  -0.210   0.9929   0.8997   0.1810
 1SV  C3   C  CH2   0  -0.430   2.1101   0.4426   1.1237
 1SV  C8   C  CH2   0  -0.564  -0.7179  -0.0938  -1.4789
 1SV  C7   C  CH1   0  -0.335  -1.9004   0.4120  -0.6348
 1SV  C6   C  CH2   0  -0.438  -1.4647   1.6416   0.1732
 1SV  C5   C  CH2   0  -0.429  -0.2131   1.4008   1.0020
 1SV  C10  C  CH3   0  -0.654   1.5014   2.0264  -0.7413
 1SV  C11  C  C     0   0.194  -2.5510  -0.6631   0.2155
 1SV  C12  C  CH3   0  -0.755  -1.7142  -1.7517   0.8243
 1SV  C13  C  C2    0  -0.582  -3.8679  -0.6271   0.4100
 1SV  H1   H  HCH2  0   0.278   3.9564  -0.6785   1.0749
 1SV  H2   H  HCH2  0   0.257   3.6481   0.2364  -0.3840
 1SV  H3   H  HCH2  0   0.297   3.1686  -2.0481  -0.9811
 1SV  H4   H  HCH2  0   0.287   2.3385  -2.3590   0.5379
 1SV  H5   H  HCH2  0   0.252   1.6833  -0.1628   1.9294
 1SV  H6   H  HCH2  0   0.269   2.5496   1.3231   1.5948
 1SV  H7   H  HCH2  0   0.320  -0.5229   0.6472  -2.2614
 1SV  H8   H  HCH2  0   0.301  -0.9602  -1.0259  -1.9919
 1SV  H9   H  HCH1  0   0.280  -2.6540   0.7508  -1.3479
 1SV  H10  H  HCH2  0   0.244  -1.2964   2.4675  -0.5233
 1SV  H11  H  HCH2  0   0.261  -2.2813   1.9551   0.8247
 1SV  H12  H  HCH2  0   0.251  -0.4222   0.6887   1.8038
 1SV  H13  H  HCH2  0   0.265   0.0923   2.3262   1.4959
 1SV  H14  H  HCH3  0   0.256   0.7141   2.4465  -1.3643
 1SV  H15  H  HCH3  0   0.261   1.8918   2.8289  -0.1148
 1SV  H16  H  HCH3  0   0.257   2.3041   1.6939  -1.3987
 1SV  H17  H  HCH3  0   0.234  -0.8895  -1.3692   1.4302
 1SV  H18  H  HCH3  0   0.264  -2.3176  -2.3905   1.4678
 1SV  H19  H  HCH3  0   0.244  -1.2754  -2.3963   0.0589
 1SV  H20  H  H     0   0.237  -4.4902   0.1352  -0.0439
 1SV  H21  H  H     0   0.235  -4.3717  -1.3547   1.0339
 1SV  H22  H  HNC1  0   0.446   0.9041  -2.0057  -1.4731

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
 1SV  C5   C6   single  1.520  0.020  1.520
 1SV  C5   C4   single  1.543  0.020  1.543
 1SV  C3   C4   single  1.532  0.020  1.532
 1SV  C3   C2   single  1.519  0.020  1.519
 1SV  C13  C11  double  1.332  0.020  1.332
 1SV  C6   C7   single  1.535  0.020  1.535
 1SV  C4   C10  single  1.542  0.020  1.542
 1SV  C4   C9   single  1.502  0.020  1.502
 1SV  C2   C1   single  1.512  0.020  1.512
 1SV  C11  C7   single  1.517  0.020  1.517
 1SV  C11  C12  single  1.502  0.020  1.502
 1SV  C1   N1   single  1.463  0.020  1.463
 1SV  C7   C8   single  1.538  0.020  1.538
 1SV  C9   N1   double  1.283  0.020  1.283
 1SV  C9   C8   single  1.490  0.020  1.490
 1SV  C2   H1   single  0.970  0.020  1.090
 1SV  C2   H2   single  0.970  0.020  1.090
 1SV  C1   H3   single  0.970  0.020  1.090
 1SV  C1   H4   single  0.970  0.020  1.090
 1SV  C3   H5   single  0.970  0.020  1.090
 1SV  C3   H6   single  0.970  0.020  1.090
 1SV  C8   H7   single  0.970  0.020  1.090
 1SV  C8   H8   single  0.970  0.020  1.090
 1SV  C7   H9   single  0.970  0.020  1.090
 1SV  C6   H10  single  0.970  0.020  1.090
 1SV  C6   H11  single  0.970  0.020  1.090
 1SV  C5   H12  single  0.970  0.020  1.090
 1SV  C5   H13  single  0.970  0.020  1.090
 1SV  C10  H14  single  0.970  0.020  1.090
 1SV  C10  H15  single  0.970  0.020  1.090
 1SV  C10  H16  single  0.970  0.020  1.090
 1SV  C12  H17  single  0.970  0.020  1.090
 1SV  C12  H18  single  0.970  0.020  1.090
 1SV  C12  H19  single  0.970  0.020  1.090
 1SV  C13  H20  single  0.930  0.020  1.080
 1SV  C13  H21  single  0.930  0.020  1.080
 1SV  N1   H22  single  0.860  0.020  1.020

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
 1SV  H2   C2   H1   106.70  3.000
 1SV  H2   C2   C3   110.93  3.000
 1SV  H1   C2   C3   110.77  3.000
 1SV  H2   C2   C1   110.22  3.000
 1SV  H1   C2   C1   108.49  3.000
 1SV  C3   C2   C1   109.66  3.000
 1SV  H4   C1   H3   107.57  3.000
 1SV  H4   C1   N1   106.82  3.000
 1SV  H3   C1   N1   106.72  3.000
 1SV  H4   C1   C2   111.63  3.000
 1SV  H3   C1   C2   112.35  3.000
 1SV  N1   C1   C2   111.44  3.000
 1SV  H22  N1   C9   117.45  3.000
 1SV  H22  N1   C1   114.94  3.000
 1SV  C9   N1   C1   127.60  3.000
 1SV  C8   C9   C4   119.36  3.000
 1SV  C8   C9   N1   119.06  3.000
 1SV  C4   C9   N1   121.54  3.000
 1SV  C10  C4   C5   109.80  3.000
 1SV  C10  C4   C3   110.22  3.000
 1SV  C5   C4   C3   109.85  3.000
 1SV  C10  C4   C9   106.93  3.000
 1SV  C3   C4   C9   110.83  3.000
 1SV  C5   C4   C9   109.16  3.000
 1SV  H6   C3   H5   106.60  3.000
 1SV  H6   C3   C4   108.59  3.000
 1SV  H5   C3   C4   109.50  3.000
 1SV  H6   C3   C2   110.83  3.000
 1SV  H5   C3   C2   109.48  3.000
 1SV  C4   C3   C2   111.71  3.000
 1SV  H8   C8   H7   106.35  3.000
 1SV  H8   C8   C7   111.60  3.000
 1SV  H7   C8   C7   107.84  3.000
 1SV  H8   C8   C9   110.86  3.000
 1SV  H7   C8   C9   106.17  3.000
 1SV  C7   C8   C9   113.56  3.000
 1SV  H9   C7   C11  106.86  3.000
 1SV  H9   C7   C6   106.94  3.000
 1SV  C11  C7   C6   113.23  3.000
 1SV  H9   C7   C8   105.92  3.000
 1SV  C11  C7   C8   113.84  3.000
 1SV  C6   C7   C8   109.52  3.000
 1SV  H11  C6   H10  106.18  3.000
 1SV  H11  C6   C5   109.65  3.000
 1SV  H10  C6   C5   109.89  3.000
 1SV  H11  C6   C7   109.41  3.000
 1SV  H10  C6   C7   108.27  3.000
 1SV  C5   C6   C7   113.20  3.000
 1SV  H13  C5   H12  105.89  3.000
 1SV  H13  C5   C6   110.02  3.000
 1SV  H12  C5   C6   110.23  3.000
 1SV  H13  C5   C4   107.29  3.000
 1SV  H12  C5   C4   109.18  3.000
 1SV  C6   C5   C4   113.89  3.000
 1SV  H16  C10  H15  107.91  3.000
 1SV  H16  C10  H14  107.78  3.000
 1SV  H15  C10  H14  107.68  3.000
 1SV  H16  C10  C4   112.38  3.000
 1SV  H15  C10  C4   108.19  3.000
 1SV  H14  C10  C4   112.70  3.000
 1SV  C13  C11  C12  120.76  3.000
 1SV  C12  C11  C7   120.11  3.000
 1SV  C13  C11  C7   119.13  3.000
 1SV  H19  C12  H18  106.88  3.000
 1SV  H19  C12  H17  106.97  3.000
 1SV  H18  C12  H17  107.21  3.000
 1SV  H19  C12  C11  111.55  3.000
 1SV  H18  C12  C11  110.85  3.000
 1SV  H17  C12  C11  113.06  3.000
 1SV  H21  C13  H20  116.54  3.000
 1SV  H21  C13  C11  121.74  3.000
 1SV  H20  C13  C11  121.72  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
 1SV  Var_01  C9   N1   C1   C2  -15.39  30.0  1
 1SV  Var_02  C4   C3   C2   C1  -60.40  30.0  1
 1SV  Var_03  C4   C9   N1   C1    1.02  30.0  1
 1SV  Var_04  C3   C2   C1   N1   43.56  30.0  1
 1SV  Var_05  C7   C8   C9   N1  134.87  30.0  1
 1SV  Var_06  C7   C6   C5   C4   55.33  30.0  1
 1SV  Var_07  H20  C13  C11  C7    1.60   0.0  2
 1SV  Var_08  H17  C12  C11  C7   54.92  30.0  3

loop_
_chem_comp_chir.comp_id
_chem_comp_chir.id
_chem_comp_chir.atom_id_centre
_chem_comp_chir.atom_id_1
_chem_comp_chir.atom_id_2
_chem_comp_chir.atom_id_3
_chem_comp_chir.volume_sign
 1SV  chir_01  C4  C3  C5   C9  positiv
 1SV  chir_02  C7  C8  C11  C6  negativ

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
 1SV  plan-1  C1   0.020
 1SV  plan-1  N1   0.020
 1SV  plan-1  C9   0.020
 1SV  plan-1  H22  0.020
 1SV  plan-2  C7   0.020
 1SV  plan-2  C11  0.020
 1SV  plan-2  C12  0.020
 1SV  plan-2  C13  0.020
 1SV  plan-2  H20  0.020
 1SV  plan-2  H21  0.020

