# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri May  1 18:41:52 2020
#   Inital geometry file: a 97 line input string
#   Ligand name: (1S)-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
 RAZ  RAZ  (1S)-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_RAZ
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
 RAZ  C01   C  CH1   0  -0.092  -1.2995  -0.5159   0.2687
 RAZ  C02   C  CH2   0  -0.495  -2.5823  -1.3259   0.1403
 RAZ  C03   C  CH2   0  -0.475  -1.2763   0.5677  -0.7997
 RAZ  C05   C  C1    0  -0.283  -3.7766  -0.4239   0.0265
 RAZ  C07   C  CH2   0  -0.482  -2.4166   1.5502  -0.5662
 RAZ  N08   N  NT1   1  -0.542  -0.0732  -1.3941   0.1473
 RAZ  C09   C  C1    0  -0.273   3.6392  -0.5134   0.3686
 RAZ  C11   C  CH2   0  -0.304   1.1785  -0.6766   0.5728
 RAZ  C14   C  C     0   0.102   4.1515   0.6466  -0.0489
 RAZ  C17   C  CH3   0  -0.721   3.5690   1.4783  -1.1519
 RAZ  C18   C  CH3   0  -0.705   5.3875   1.2172   0.5804
 RAZ  C19   C  CH3   0  -0.560  -0.1920  -2.6787   0.8855
 RAZ  C31   C  C     0   0.108  -3.7237   0.8723  -0.2751
 RAZ  C32   C  CH3   0  -0.714  -4.9442   1.7366  -0.3323
 RAZ  H01   H  HCH1  0   0.306  -1.2384  -0.0759   1.2680
 RAZ  H021  H  HCH2  0   0.261  -2.5276  -1.9838  -0.7352
 RAZ  H022  H  HCH2  0   0.273  -2.7176  -1.9765   1.0059
 RAZ  H031  H  HCH2  0   0.263  -0.3364   1.1207  -0.8142
 RAZ  H032  H  HCH2  0   0.256  -1.3856   0.0991  -1.7826
 RAZ  H05   H  H     0   0.241  -4.7370  -0.8883   0.2241
 RAZ  H071  H  HCH2  0   0.251  -2.1703   2.2289   0.2580
 RAZ  H072  H  HCH2  0   0.256  -2.5214   2.1891  -1.4471
 RAZ  H08   H  HNT1  0   0.456   0.0238  -1.6268  -0.8438
 RAZ  H09   H  H     0   0.239   4.1284  -1.0286   1.1895
 RAZ  H101  H  HCH2  0   0.267   2.2845  -0.9975  -1.2385
 RAZ  H102  H  HCH2  0   0.273   2.5098  -2.2634  -0.0485
 RAZ  H111  H  HCH2  0   0.293   1.0460   0.3861   0.3863
 RAZ  H112  H  HCH2  0   0.307   1.2673  -0.8126   1.6500
 RAZ  H171  H  HCH3  0   0.235   2.6646   1.0589  -1.5897
 RAZ  H172  H  HCH3  0   0.244   3.3246   2.4772  -0.7839
 RAZ  H173  H  HCH3  0   0.245   4.2962   1.6132  -1.9562
 RAZ  H181  H  HCH3  0   0.236   6.1795   1.3391  -0.1628
 RAZ  H182  H  HCH3  0   0.236   5.1927   2.2101   0.9930
 RAZ  H183  H  HCH3  0   0.240   5.7702   0.5857   1.3814
 RAZ  H191  H  HCH3  0   0.300   0.7652  -3.1899   0.8631
 RAZ  H192  H  HCH3  0   0.295  -0.4694  -2.4694   1.9146
 RAZ  H193  H  HCH3  0   0.300  -0.9371  -3.3105   0.4156
 RAZ  H321  H  HCH3  0   0.241  -5.8510   1.1808  -0.0960
 RAZ  H322  H  HCH3  0   0.237  -4.8645   2.5688   0.3716
 RAZ  H323  H  HCH3  0   0.237  -5.0629   2.1786  -1.3244
 RAZ  C10   C  CH2   0  -0.552   2.4074  -1.1830  -0.1689

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
 RAZ  C01  C02   single  1.523  0.020  1.523
 RAZ  C01  C03   single  1.522  0.020  1.522
 RAZ  C01  N08   single  1.513  0.020  1.513
 RAZ  C01  H01   single  0.970  0.020  1.090
 RAZ  C02  C05   single  1.501  0.020  1.501
 RAZ  C02  H021  single  0.970  0.020  1.090
 RAZ  C02  H022  single  0.970  0.020  1.090
 RAZ  C03  C07   single  1.523  0.020  1.523
 RAZ  C03  H031  single  0.970  0.020  1.090
 RAZ  C03  H032  single  0.970  0.020  1.090
 RAZ  C05  C31   double  1.332  0.020  1.332
 RAZ  C05  H05   single  0.930  0.020  1.080
 RAZ  C07  C31   single  1.501  0.020  1.501
 RAZ  C07  H071  single  0.970  0.020  1.090
 RAZ  C07  H072  single  0.970  0.020  1.090
 RAZ  N08  C11   single  1.504  0.020  1.504
 RAZ  N08  C19   single  1.486  0.020  1.486
 RAZ  N08  H08   single  0.890  0.020  1.040
 RAZ  C09  C10   single  1.502  0.020  1.502
 RAZ  C09  C14   double  1.335  0.020  1.335
 RAZ  C09  H09   single  0.930  0.020  1.080
 RAZ  C10  C11   single  1.522  0.020  1.522
 RAZ  C10  H101  single  0.970  0.020  1.090
 RAZ  C10  H102  single  0.970  0.020  1.090
 RAZ  C11  H111  single  0.970  0.020  1.090
 RAZ  C11  H112  single  0.970  0.020  1.090
 RAZ  C14  C17   single  1.499  0.020  1.499
 RAZ  C14  C18   single  1.500  0.020  1.500
 RAZ  C17  H171  single  0.970  0.020  1.090
 RAZ  C17  H172  single  0.970  0.020  1.090
 RAZ  C17  H173  single  0.970  0.020  1.090
 RAZ  C18  H181  single  0.970  0.020  1.090
 RAZ  C18  H182  single  0.970  0.020  1.090
 RAZ  C18  H183  single  0.970  0.020  1.090
 RAZ  C19  H191  single  0.970  0.020  1.090
 RAZ  C19  H192  single  0.970  0.020  1.090
 RAZ  C19  H193  single  0.970  0.020  1.090
 RAZ  C31  C32   single  1.497  0.020  1.497
 RAZ  C32  H321  single  0.970  0.020  1.090
 RAZ  C32  H322  single  0.970  0.020  1.090
 RAZ  C32  H323  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
 RAZ  H01   C01  N08   105.17  3.000
 RAZ  H01   C01  C03   110.74  3.000
 RAZ  N08   C01  C03   110.15  3.000
 RAZ  H01   C01  C02   109.76  3.000
 RAZ  N08   C01  C02   111.55  3.000
 RAZ  C03   C01  C02   109.41  3.000
 RAZ  H022  C02  H021  106.37  3.000
 RAZ  H022  C02  C05   108.64  3.000
 RAZ  H021  C02  C05   109.86  3.000
 RAZ  H022  C02  C01   110.78  3.000
 RAZ  H021  C02  C01   110.15  3.000
 RAZ  C05   C02  C01   110.93  3.000
 RAZ  H032  C03  H031  106.94  3.000
 RAZ  H032  C03  C07   109.82  3.000
 RAZ  H031  C03  C07   108.67  3.000
 RAZ  H032  C03  C01   108.92  3.000
 RAZ  H031  C03  C01   112.55  3.000
 RAZ  C07   C03  C01   109.89  3.000
 RAZ  H05   C05  C31   119.53  3.000
 RAZ  H05   C05  C02   115.68  3.000
 RAZ  C31   C05  C02   124.78  3.000
 RAZ  H072  C07  H071  105.41  3.000
 RAZ  H072  C07  C31   109.68  3.000
 RAZ  H071  C07  C31   109.25  3.000
 RAZ  H072  C07  C03   108.97  3.000
 RAZ  H071  C07  C03   110.28  3.000
 RAZ  C31   C07  C03   112.97  3.000
 RAZ  H08   N08  C19   106.99  3.000
 RAZ  H08   N08  C11   107.68  3.000
 RAZ  C19   N08  C11   109.77  3.000
 RAZ  H08   N08  C01   106.66  3.000
 RAZ  C19   N08  C01   113.39  3.000
 RAZ  C11   N08  C01   112.01  3.000
 RAZ  H09   C09  C14   118.41  3.000
 RAZ  H09   C09  C10   115.39  3.000
 RAZ  C14   C09  C10   126.18  3.000
 RAZ  H112  C11  H111  107.56  3.000
 RAZ  H112  C11  C10   111.99  3.000
 RAZ  H111  C11  C10   109.88  3.000
 RAZ  H112  C11  N08   106.74  3.000
 RAZ  H111  C11  N08   108.45  3.000
 RAZ  C10   C11  N08   112.04  3.000
 RAZ  C18   C14  C17   114.70  3.000
 RAZ  C18   C14  C09   121.04  3.000
 RAZ  C17   C14  C09   124.26  3.000
 RAZ  H173  C17  H172  106.50  3.000
 RAZ  H173  C17  H171  107.72  3.000
 RAZ  H172  C17  H171  107.57  3.000
 RAZ  H173  C17  C14   110.58  3.000
 RAZ  H172  C17  C14   110.27  3.000
 RAZ  H171  C17  C14   113.89  3.000
 RAZ  H183  C18  H182  108.16  3.000
 RAZ  H183  C18  H181  108.06  3.000
 RAZ  H182  C18  H181  106.53  3.000
 RAZ  H183  C18  C14   112.18  3.000
 RAZ  H182  C18  C14   110.93  3.000
 RAZ  H181  C18  C14   110.76  3.000
 RAZ  H193  C19  H192  110.33  3.000
 RAZ  H193  C19  H191  108.83  3.000
 RAZ  H192  C19  H191  109.60  3.000
 RAZ  H193  C19  N08   110.08  3.000
 RAZ  H192  C19  N08   108.93  3.000
 RAZ  H191  C19  N08   109.05  3.000
 RAZ  C32   C31  C07   116.23  3.000
 RAZ  C32   C31  C05   122.57  3.000
 RAZ  C07   C31  C05   121.20  3.000
 RAZ  H323  C32  H322  106.54  3.000
 RAZ  H323  C32  H321  108.24  3.000
 RAZ  H322  C32  H321  108.03  3.000
 RAZ  H323  C32  C31   110.91  3.000
 RAZ  H322  C32  C31   110.83  3.000
 RAZ  H321  C32  C31   112.08  3.000
 RAZ  H102  C10  H101  106.64  3.000
 RAZ  H102  C10  C11   110.56  3.000
 RAZ  H101  C10  C11   109.26  3.000
 RAZ  H102  C10  C09   108.95  3.000
 RAZ  H101  C10  C09   111.53  3.000
 RAZ  C11   C10  C09   109.85  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
 RAZ  Var_01  C31   C05  C02  C01    16.45  30.0  1
 RAZ  Var_02  C31   C07  C03  C01   -45.78  30.0  1
 RAZ  Var_03  C05   C31  C07  C03    13.57  30.0  1
 RAZ  Var_04  H321  C32  C31  C05     0.31  30.0  3
 RAZ  Var_05  C17   C14  C09  C10    -0.44   0.0  2
 RAZ  Var_06  C09   C10  C11  N08  -175.54  30.0  1
 RAZ  Var_07  C14   C09  C10  C11   -87.93  30.0  1
 RAZ  Var_08  H171  C17  C14  C09     0.77  30.0  3
 RAZ  Var_09  H181  C18  C14  C09   120.35  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
 RAZ  chir_01  C01  C02  C03  N08  positiv
 RAZ  chir_02  N08  C01  C11  C19  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
 RAZ  plan-1  C09  0.020
 RAZ  plan-1  C14  0.020
 RAZ  plan-1  C17  0.020
 RAZ  plan-1  C18  0.020
 RAZ  plan-1  H09  0.020
 RAZ  plan-1  C10  0.020

