# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun May  3 06:09:17 2020
#   Inital geometry file: a 97 line input string
#   Ligand name: (1R)-N,4-dimethyl-N-(4-methylpent-3-en-1-yl)cyclohex-3-en-1-aminium
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: C[NH+](CCC=C(C)C)[C@@H]1CCC(=CC1)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
 SAZ  SAZ  (1R)-N,4-dimethyl-N-(4-methylpent-3-en-1-yl)cyclohex-3-en-1-aminium  ligand  41  15  .  2022-07-22  2022-07-26
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

data_comp_SAZ
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
 SAZ  C01   C  CH1   0  -0.089  -1.3015   0.5410   0.2269
 SAZ  C02   C  CH2   0  -0.496  -2.5795   1.3546   0.0799
 SAZ  C03   C  CH2   0  -0.475  -1.3133  -0.6014  -0.7793
 SAZ  C05   C  C1    0  -0.282  -3.7819   0.4558   0.0488
 SAZ  C07   C  CH2   0  -0.482  -2.4481  -1.5619  -0.4492
 SAZ  C08   C  C1    0  -0.273   3.6324   0.4909   0.3829
 SAZ  C09   C  CH2   0  -0.551   2.4217   1.1381  -0.2253
 SAZ  C13   C  C     0   0.102   4.1599  -0.6847   0.0343
 SAZ  C16   C  CH3   0  -0.721   3.6241  -1.5623  -1.0566
 SAZ  C17   C  CH3   0  -0.705   5.3689  -1.2282   0.7359
 SAZ  C25   C  C     0   0.108  -3.7439  -0.8577  -0.1693
 SAZ  C26   C  CH3   0  -0.714  -4.9698  -1.7158  -0.1374
 SAZ  N35   N  NT1   1  -0.543  -0.0649   1.3911   0.0387
 SAZ  C36   C  CH3   0  -0.559  -0.1617   2.7255   0.6861
 SAZ  H01   H  HCH1  0   0.305  -1.2277   0.1544   1.2472
 SAZ  H021  H  HCH2  0   0.273  -2.6920   2.0541   0.9099
 SAZ  H022  H  HCH2  0   0.262  -2.5424   1.9614  -0.8328
 SAZ  H031  H  HCH2  0   0.256  -1.4555  -0.1883  -1.7826
 SAZ  H032  H  HCH2  0   0.262  -0.3744  -1.1563  -0.7935
 SAZ  H05   H  H     0   0.241  -4.7344   0.9389   0.2396
 SAZ  H071  H  HCH2  0   0.256  -2.5802  -2.2593  -1.2807
 SAZ  H072  H  HCH2  0   0.251  -2.1787  -2.1820   0.4128
 SAZ  H08   H  H     0   0.239   4.0890   1.0388   1.2014
 SAZ  H091  H  HCH2  0   0.268   2.3211   0.8935  -1.2848
 SAZ  H092  H  HCH2  0   0.272   2.5323   2.2226  -0.1636
 SAZ  H101  H  HCH2  0   0.307   1.2448   0.8688   1.5869
 SAZ  H102  H  HCH2  0   0.291   1.0327  -0.3861   0.3759
 SAZ  H161  H  HCH3  0   0.236   2.7315  -1.1698  -1.5413
 SAZ  H162  H  HCH3  0   0.244   4.3803  -1.7194  -1.8296
 SAZ  H163  H  HCH3  0   0.243   3.3771  -2.5497  -0.6599
 SAZ  H171  H  HCH3  0   0.240   5.7188  -0.5669   1.5281
 SAZ  H172  H  HCH3  0   0.236   5.1566  -2.2048   1.1777
 SAZ  H173  H  HCH3  0   0.236   6.1914  -1.3773   0.0318
 SAZ  H261  H  HCH3  0   0.237  -4.8760  -2.4970   0.6210
 SAZ  H262  H  HCH3  0   0.241  -5.8678  -1.1391   0.0815
 SAZ  H263  H  HCH3  0   0.237  -5.1146  -2.2253  -1.0931
 SAZ  H35   H  HNT1  0   0.457   0.0350   1.5523  -0.9663
 SAZ  H361  H  HCH3  0   0.299   0.7972   3.2278   0.6080
 SAZ  H362  H  HCH3  0   0.300  -0.9117   3.3274   0.1855
 SAZ  H363  H  HCH3  0   0.295  -0.4204   2.5906   1.7325
 SAZ  C10   C  CH2   0  -0.304   1.1730   0.6830   0.5158

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
 SAZ  C01  C02   single  1.522  0.020  1.522
 SAZ  C01  C03   single  1.522  0.020  1.522
 SAZ  C01  N35   single  1.512  0.020  1.512
 SAZ  C01  H01   single  0.970  0.020  1.090
 SAZ  C02  C05   single  1.501  0.020  1.501
 SAZ  C02  H021  single  0.970  0.020  1.090
 SAZ  C02  H022  single  0.970  0.020  1.090
 SAZ  C03  C07   single  1.523  0.020  1.523
 SAZ  C03  H031  single  0.970  0.020  1.090
 SAZ  C03  H032  single  0.970  0.020  1.090
 SAZ  C05  C25   double  1.332  0.020  1.332
 SAZ  C05  H05   single  0.930  0.020  1.080
 SAZ  C07  C25   single  1.501  0.020  1.501
 SAZ  C07  H071  single  0.970  0.020  1.090
 SAZ  C07  H072  single  0.970  0.020  1.090
 SAZ  C08  C09   single  1.502  0.020  1.502
 SAZ  C08  C13   double  1.335  0.020  1.335
 SAZ  C08  H08   single  0.930  0.020  1.080
 SAZ  C09  C10   single  1.522  0.020  1.522
 SAZ  C09  H091  single  0.970  0.020  1.090
 SAZ  C09  H092  single  0.970  0.020  1.090
 SAZ  C10  N35   single  1.504  0.020  1.504
 SAZ  C10  H101  single  0.970  0.020  1.090
 SAZ  C10  H102  single  0.970  0.020  1.090
 SAZ  C13  C16   single  1.499  0.020  1.499
 SAZ  C13  C17   single  1.500  0.020  1.500
 SAZ  C16  H161  single  0.970  0.020  1.090
 SAZ  C16  H162  single  0.970  0.020  1.090
 SAZ  C16  H163  single  0.970  0.020  1.090
 SAZ  C17  H171  single  0.970  0.020  1.090
 SAZ  C17  H172  single  0.970  0.020  1.090
 SAZ  C17  H173  single  0.970  0.020  1.090
 SAZ  C25  C26   single  1.497  0.020  1.497
 SAZ  C26  H261  single  0.970  0.020  1.090
 SAZ  C26  H262  single  0.970  0.020  1.090
 SAZ  C26  H263  single  0.970  0.020  1.090
 SAZ  N35  C36   single  1.486  0.020  1.486
 SAZ  N35  H35   single  0.890  0.020  1.040
 SAZ  C36  H361  single  0.970  0.020  1.090
 SAZ  C36  H362  single  0.970  0.020  1.090
 SAZ  C36  H363  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
 SAZ  H01   C01  N35   105.05  3.000
 SAZ  H01   C01  C03   110.60  3.000
 SAZ  N35   C01  C03   110.24  3.000
 SAZ  H01   C01  C02   109.62  3.000
 SAZ  N35   C01  C02   111.96  3.000
 SAZ  C03   C01  C02   109.31  3.000
 SAZ  H022  C02  H021  106.37  3.000
 SAZ  H022  C02  C05   109.95  3.000
 SAZ  H021  C02  C05   108.47  3.000
 SAZ  H022  C02  C01   110.35  3.000
 SAZ  H021  C02  C01   110.84  3.000
 SAZ  C05   C02  C01   110.76  3.000
 SAZ  H032  C03  H031  106.97  3.000
 SAZ  H032  C03  C07   108.87  3.000
 SAZ  H031  C03  C07   109.88  3.000
 SAZ  H032  C03  C01   112.56  3.000
 SAZ  H031  C03  C01   108.89  3.000
 SAZ  C07   C03  C01   109.62  3.000
 SAZ  H05   C05  C25   119.53  3.000
 SAZ  H05   C05  C02   115.65  3.000
 SAZ  C25   C05  C02   124.81  3.000
 SAZ  H072  C07  H071  105.49  3.000
 SAZ  H072  C07  C25   109.33  3.000
 SAZ  H071  C07  C25   109.68  3.000
 SAZ  H072  C07  C03   110.14  3.000
 SAZ  H071  C07  C03   109.12  3.000
 SAZ  C25   C07  C03   112.81  3.000
 SAZ  H08   C08  C13   118.37  3.000
 SAZ  H08   C08  C09   115.27  3.000
 SAZ  C13   C08  C09   126.33  3.000
 SAZ  H092  C09  H091  106.66  3.000
 SAZ  H092  C09  C10   110.65  3.000
 SAZ  H091  C09  C10   109.27  3.000
 SAZ  H092  C09  C08   108.88  3.000
 SAZ  H091  C09  C08   111.76  3.000
 SAZ  C10   C09  C08   109.60  3.000
 SAZ  C17   C13  C16   114.61  3.000
 SAZ  C17   C13  C08   121.03  3.000
 SAZ  C16   C13  C08   124.36  3.000
 SAZ  H163  C16  H162  106.46  3.000
 SAZ  H163  C16  H161  107.59  3.000
 SAZ  H162  C16  H161  107.71  3.000
 SAZ  H163  C16  C13   110.22  3.000
 SAZ  H162  C16  C13   110.58  3.000
 SAZ  H161  C16  C13   113.95  3.000
 SAZ  H173  C17  H172  106.55  3.000
 SAZ  H173  C17  H171  108.02  3.000
 SAZ  H172  C17  H171  108.11  3.000
 SAZ  H173  C17  C13   110.78  3.000
 SAZ  H172  C17  C13   110.88  3.000
 SAZ  H171  C17  C13   112.27  3.000
 SAZ  C26   C25  C07   116.23  3.000
 SAZ  C26   C25  C05   122.58  3.000
 SAZ  C07   C25  C05   121.18  3.000
 SAZ  H263  C26  H262  108.26  3.000
 SAZ  H263  C26  H261  106.56  3.000
 SAZ  H262  C26  H261  108.04  3.000
 SAZ  H263  C26  C25   110.93  3.000
 SAZ  H262  C26  C25   112.08  3.000
 SAZ  H261  C26  C25   110.75  3.000
 SAZ  H35   N35  C36   107.03  3.000
 SAZ  H35   N35  C10   107.79  3.000
 SAZ  C36   N35  C10   109.76  3.000
 SAZ  H35   N35  C01   106.90  3.000
 SAZ  C36   N35  C01   113.40  3.000
 SAZ  C10   N35  C01   111.65  3.000
 SAZ  H363  C36  H362  110.42  3.000
 SAZ  H363  C36  H361  109.71  3.000
 SAZ  H362  C36  H361  108.73  3.000
 SAZ  H363  C36  N35   108.88  3.000
 SAZ  H362  C36  N35   110.02  3.000
 SAZ  H361  C36  N35   109.06  3.000
 SAZ  H102  C10  H101  107.62  3.000
 SAZ  H102  C10  N35   108.42  3.000
 SAZ  H101  C10  N35   106.61  3.000
 SAZ  H102  C10  C09   109.71  3.000
 SAZ  H101  C10  C09   111.95  3.000
 SAZ  N35   C10  C09   112.34  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
 SAZ  Var_01  C25   C05  C02  C01   -16.15  30.0  1
 SAZ  Var_02  C25   C07  C03  C01    46.40  30.0  1
 SAZ  Var_03  C05   C25  C07  C03   -13.77  30.0  1
 SAZ  Var_04  H261  C26  C25  C05  -120.75  30.0  3
 SAZ  Var_05  C16   C13  C08  C09     0.70   0.0  2
 SAZ  Var_06  N35   C10  C09  C08   174.76  30.0  3
 SAZ  Var_07  C13   C08  C09  C10    89.19  30.0  1
 SAZ  Var_08  H161  C16  C13  C08    -1.49  30.0  3
 SAZ  Var_09  H171  C17  C13  C08     0.67  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
 SAZ  chir_01  C01  C02  C03  N35  negativ
 SAZ  chir_02  N35  C01  C10  C36  positiv

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
 SAZ  plan-1  C08  0.020
 SAZ  plan-1  C09  0.020
 SAZ  plan-1  C13  0.020
 SAZ  plan-1  C16  0.020
 SAZ  plan-1  C17  0.020
 SAZ  plan-1  H08  0.020

