# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Apr 16 09:48:10 2020
#   Inital geometry file: a 119 line input string
#   Ligand name: (2S,3R,5S,11bR)-3-butyl-9,10-dimethoxy-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-amine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCCC[C@@H]1CN2CCc3cc(OC)c(OC)cc3[C@H]2C[C@@H]1N
#
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
 B2Q  B2Q  (2S,3R,5S,11bR)-3-butyl-9,10-dimethoxy-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-amine  ligand  53  23  .  2021-08-06  2021-08-06  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_B2Q
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
 B2Q  CA    C  CH3   0  -0.437   4.1419   3.0754   0.0603
 B2Q  CB    C  CR6   0   0.320   3.5894   0.7739   0.0080
 B2Q  OB    O  O2    0  -0.468   4.5426   1.7265  -0.0494
 B2Q  CC    C  CR16  0  -0.449   2.2411   1.0101   0.1885
 B2Q  CD    C  CR6   0   0.070   1.3087  -0.0364   0.2314
 B2Q  CE    C  CH1   0  -0.058  -0.1588   0.2834   0.4324
 B2Q  CF    C  CR6   0   0.044   1.7636  -1.3401   0.1278
 B2Q  CG    C  CH2   0  -0.497   0.8117  -2.4962   0.2488
 B2Q  CH    C  CH2   0  -0.290  -0.4823  -2.0539   0.9024
 B2Q  NJ    N  NT    0  -0.447  -0.9918  -0.8888   0.2126
 B2Q  CK    C  CH2   0  -0.249  -2.3810  -0.6183   0.5309
 B2Q  CL    C  CH1   0  -0.215  -2.9590   0.4650  -0.3722
 B2Q  CM    C  CH2   0  -0.435  -4.4375   0.7240  -0.0832
 B2Q  CN    C  CH2   0  -0.413  -5.3609  -0.4225  -0.4829
 B2Q  CO    C  CH2   0  -0.417  -6.8272  -0.1386  -0.1816
 B2Q  CP    C  CH3   0  -0.662  -7.7433  -1.2894  -0.5747
 B2Q  CR    C  CH1   0  -0.094  -2.1092   1.7371  -0.2827
 B2Q  NS    N  NH2   0  -0.803  -2.2604   2.3696   1.0224
 B2Q  CT    C  CH2   0  -0.458  -0.6408   1.3900  -0.5066
 B2Q  CU    C  CR16  0  -0.437   3.1300  -1.5841  -0.0606
 B2Q  CV    C  CR6   0   0.305   4.0452  -0.5532  -0.1310
 B2Q  OW    O  O2    0  -0.467   5.3730  -0.6995  -0.3111
 B2Q  CZ    C  CH3   0  -0.436   5.8821  -2.0070  -0.4649
 B2Q  HA    H  HCH3  0   0.225   3.4477   3.3630  -0.7345
 B2Q  HAA   H  HCH3  0   0.226   3.6745   3.2882   1.0259
 B2Q  HAB   H  HCH3  0   0.259   5.0442   3.6753  -0.0307
 B2Q  HC    H  HCR6  0   0.269   1.8924   2.0274   0.3084
 B2Q  HE    H  HCH1  0   0.208  -0.2786   0.6402   1.4725
 B2Q  HG    H  HCH2  0   0.239   0.5935  -2.9142  -0.7390
 B2Q  HGA   H  HCH2  0   0.238   1.2699  -3.2986   0.8320
 B2Q  HH    H  HCH2  0   0.236  -1.2228  -2.8535   0.8358
 B2Q  HHA   H  HCH2  0   0.193  -0.3190  -1.8627   1.9774
 B2Q  HK    H  HCH2  0   0.231  -2.9382  -1.5475   0.3922
 B2Q  HKA   H  HCH2  0   0.185  -2.5119  -0.3257   1.5868
 B2Q  HL    H  HCH1  0   0.212  -2.8755   0.1095  -1.4070
 B2Q  HM    H  HCH2  0   0.211  -4.5766   0.9395   0.9820
 B2Q  HMA   H  HCH2  0   0.220  -4.7517   1.6275  -0.6192
 B2Q  HN    H  HCH2  0   0.208  -5.2419  -0.6265  -1.5530
 B2Q  HNA   H  HCH2  0   0.214  -5.0665  -1.3416   0.0336
 B2Q  HO    H  HCH2  0   0.210  -6.9408   0.0718   0.8865
 B2Q  HOA   H  HCH2  0   0.211  -7.1371   0.7721  -0.7036
 B2Q  HP    H  HCH3  0   0.215  -7.4637  -2.2084  -0.0557
 B2Q  HPA   H  HCH3  0   0.226  -8.7848  -1.0762  -0.3311
 B2Q  HPB   H  HCH3  0   0.216  -7.6883  -1.4890  -1.6465
 B2Q  HR    H  HCH1  0   0.209  -2.4201   2.4063  -1.1005
 B2Q  HNS   H  HNH2  0   0.342  -1.6359   3.1649   1.0807
 B2Q  HNSA  H  HNH2  0   0.348  -3.1934   2.7516   1.1134
 B2Q  HT    H  HCH2  0   0.234  -0.0399   2.2942  -0.3805
 B2Q  HTA   H  HCH2  0   0.228  -0.4951   1.0597  -1.5389
 B2Q  HU    H  HCR6  0   0.272   3.4583  -2.6130  -0.1457
 B2Q  HZ    H  HCH3  0   0.226   5.4636  -2.5089  -1.3418
 B2Q  HZA   H  HCH3  0   0.259   6.9566  -1.9077  -0.5998
 B2Q  HZB   H  HCH3  0   0.226   5.6950  -2.6285   0.4153

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
 B2Q  CA  OB    single    1.411  0.020  1.411
 B2Q  CA  HA    single    0.970  0.020  1.090
 B2Q  CA  HAA   single    0.970  0.020  1.090
 B2Q  CA  HAB   single    0.970  0.020  1.090
 B2Q  CC  CB    aromatic  1.381  0.020  1.381
 B2Q  CB  OB    single    1.349  0.020  1.349
 B2Q  CB  CV    aromatic  1.410  0.020  1.410
 B2Q  CD  CC    aromatic  1.402  0.020  1.402
 B2Q  CC  HC    single    0.930  0.020  1.080
 B2Q  CE  CD    single    1.515  0.020  1.515
 B2Q  CD  CF    aromatic  1.385  0.020  1.385
 B2Q  CT  CE    single    1.529  0.020  1.529
 B2Q  NJ  CE    single    1.455  0.020  1.455
 B2Q  CE  HE    single    0.970  0.020  1.090
 B2Q  CG  CF    single    1.502  0.020  1.502
 B2Q  CF  CU    aromatic  1.401  0.020  1.401
 B2Q  CH  CG    single    1.516  0.020  1.516
 B2Q  CG  HG    single    0.970  0.020  1.090
 B2Q  CG  HGA   single    0.970  0.020  1.090
 B2Q  NJ  CH    single    1.447  0.020  1.447
 B2Q  CH  HH    single    0.970  0.020  1.090
 B2Q  CH  HHA   single    0.970  0.020  1.090
 B2Q  CK  NJ    single    1.451  0.020  1.451
 B2Q  CL  CK    single    1.524  0.020  1.524
 B2Q  CK  HK    single    0.970  0.020  1.090
 B2Q  CK  HKA   single    0.970  0.020  1.090
 B2Q  CM  CL    single    1.529  0.020  1.529
 B2Q  CL  CR    single    1.532  0.020  1.532
 B2Q  CL  HL    single    0.970  0.020  1.090
 B2Q  CN  CM    single    1.525  0.020  1.525
 B2Q  CM  HM    single    0.970  0.020  1.090
 B2Q  CM  HMA   single    0.970  0.020  1.090
 B2Q  CO  CN    single    1.524  0.020  1.524
 B2Q  CN  HN    single    0.970  0.020  1.090
 B2Q  CN  HNA   single    0.970  0.020  1.090
 B2Q  CP  CO    single    1.522  0.020  1.522
 B2Q  CO  HO    single    0.970  0.020  1.090
 B2Q  CO  HOA   single    0.970  0.020  1.090
 B2Q  CP  HP    single    0.970  0.020  1.090
 B2Q  CP  HPA   single    0.970  0.020  1.090
 B2Q  CP  HPB   single    0.970  0.020  1.090
 B2Q  NS  CR    single    1.458  0.020  1.458
 B2Q  CR  CT    single    1.525  0.020  1.525
 B2Q  CR  HR    single    0.970  0.020  1.090
 B2Q  NS  HNS   single    0.890  0.020  1.040
 B2Q  NS  HNSA  single    0.890  0.020  1.040
 B2Q  CT  HT    single    0.970  0.020  1.090
 B2Q  CT  HTA   single    0.970  0.020  1.090
 B2Q  CU  CV    aromatic  1.380  0.020  1.380
 B2Q  CU  HU    single    0.930  0.020  1.080
 B2Q  CV  OW    single    1.348  0.020  1.348
 B2Q  OW  CZ    single    1.412  0.020  1.412
 B2Q  CZ  HZ    single    0.970  0.020  1.090
 B2Q  CZ  HZA   single    0.970  0.020  1.090
 B2Q  CZ  HZB   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
 B2Q  HAB   CA  HAA  108.73  3.000
 B2Q  HAB   CA  HA   108.71  3.000
 B2Q  HAA   CA  HA   108.61  3.000
 B2Q  HAB   CA  OB   106.57  3.000
 B2Q  HAA   CA  OB   112.08  3.000
 B2Q  HA    CA  OB   112.03  3.000
 B2Q  CV    CB  CC   119.31  3.000
 B2Q  CV    CB  OB   115.60  3.000
 B2Q  CC    CB  OB   125.09  3.000
 B2Q  CB    OB  CA   118.10  3.000
 B2Q  HC    CC  CD   118.95  3.000
 B2Q  HC    CC  CB   119.34  3.000
 B2Q  CD    CC  CB   121.71  3.000
 B2Q  CF    CD  CE   121.79  3.000
 B2Q  CF    CD  CC   118.82  3.000
 B2Q  CE    CD  CC   119.37  3.000
 B2Q  HE    CE  CT   108.05  3.000
 B2Q  HE    CE  NJ   109.88  3.000
 B2Q  CT    CE  NJ   108.05  3.000
 B2Q  HE    CE  CD   107.32  3.000
 B2Q  NJ    CE  CD   111.37  3.000
 B2Q  CT    CE  CD   112.12  3.000
 B2Q  CU    CF  CG   119.65  3.000
 B2Q  CU    CF  CD   119.64  3.000
 B2Q  CG    CF  CD   120.69  3.000
 B2Q  HGA   CG  HG   106.55  3.000
 B2Q  HGA   CG  CH   110.00  3.000
 B2Q  HG    CG  CH   109.29  3.000
 B2Q  HGA   CG  CF   110.03  3.000
 B2Q  HG    CG  CF   110.34  3.000
 B2Q  CH    CG  CF   110.55  3.000
 B2Q  HHA   CH  HH   106.65  3.000
 B2Q  HHA   CH  NJ   112.14  3.000
 B2Q  HH    CH  NJ   108.78  3.000
 B2Q  HHA   CH  CG   110.13  3.000
 B2Q  HH    CH  CG   109.82  3.000
 B2Q  NJ    CH  CG   109.27  3.000
 B2Q  CK    NJ  CH   112.51  3.000
 B2Q  CK    NJ  CE   111.40  3.000
 B2Q  CH    NJ  CE   112.04  3.000
 B2Q  HKA   CK  HK   106.65  3.000
 B2Q  HKA   CK  CL   109.48  3.000
 B2Q  HK    CK  CL   109.63  3.000
 B2Q  HKA   CK  NJ   111.90  3.000
 B2Q  HK    CK  NJ   107.58  3.000
 B2Q  CL    CK  NJ   111.45  3.000
 B2Q  HL    CL  CR   106.37  3.000
 B2Q  HL    CL  CM   107.86  3.000
 B2Q  CR    CL  CM   112.63  3.000
 B2Q  HL    CL  CK   107.43  3.000
 B2Q  CR    CL  CK   110.19  3.000
 B2Q  CM    CL  CK   112.04  3.000
 B2Q  HMA   CM  HM   106.07  3.000
 B2Q  HMA   CM  CN   108.53  3.000
 B2Q  HM    CM  CN   109.01  3.000
 B2Q  HMA   CM  CL   108.92  3.000
 B2Q  HM    CM  CL   109.87  3.000
 B2Q  CN    CM  CL   114.12  3.000
 B2Q  HNA   CN  HN   105.97  3.000
 B2Q  HNA   CN  CO   108.78  3.000
 B2Q  HN    CN  CO   109.41  3.000
 B2Q  HNA   CN  CM   110.16  3.000
 B2Q  HN    CN  CM   109.27  3.000
 B2Q  CO    CN  CM   113.00  3.000
 B2Q  HOA   CO  HO   106.02  3.000
 B2Q  HOA   CO  CP   109.60  3.000
 B2Q  HO    CO  CP   109.56  3.000
 B2Q  HOA   CO  CN   109.46  3.000
 B2Q  HO    CO  CN   109.19  3.000
 B2Q  CP    CO  CN   112.78  3.000
 B2Q  HPB   CP  HPA  107.65  3.000
 B2Q  HPB   CP  HP   107.45  3.000
 B2Q  HPA   CP  HP   107.63  3.000
 B2Q  HPB   CP  CO   111.18  3.000
 B2Q  HPA   CP  CO   111.66  3.000
 B2Q  HP    CP  CO   111.07  3.000
 B2Q  HR    CR  CT   107.51  3.000
 B2Q  HR    CR  NS   111.82  3.000
 B2Q  CT    CR  NS   109.26  3.000
 B2Q  HR    CR  CL   107.72  3.000
 B2Q  CT    CR  CL   109.65  3.000
 B2Q  NS    CR  CL   110.78  3.000
 B2Q  HNSA  NS  HNS  105.48  3.000
 B2Q  HNSA  NS  CR   109.86  3.000
 B2Q  HNS   NS  CR   109.16  3.000
 B2Q  HTA   CT  HT   106.58  3.000
 B2Q  HTA   CT  CR   109.61  3.000
 B2Q  HT    CT  CR   108.91  3.000
 B2Q  HTA   CT  CE   108.60  3.000
 B2Q  HT    CT  CE   110.76  3.000
 B2Q  CR    CT  CE   112.21  3.000
 B2Q  HU    CU  CV   120.29  3.000
 B2Q  HU    CU  CF   118.15  3.000
 B2Q  CV    CU  CF   121.57  3.000
 B2Q  OW    CV  CU   125.37  3.000
 B2Q  OW    CV  CB   115.71  3.000
 B2Q  CU    CV  CB   118.92  3.000
 B2Q  CZ    OW  CV   118.06  3.000
 B2Q  HZB   CZ  HZA  108.71  3.000
 B2Q  HZB   CZ  HZ   108.61  3.000
 B2Q  HZA   CZ  HZ   108.70  3.000
 B2Q  HZB   CZ  OW   112.15  3.000
 B2Q  HZA   CZ  OW   106.58  3.000
 B2Q  HZ    CZ  OW   111.99  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
 B2Q  CONST_01  CF  CD  CC  CB     0.00   0.0  0
 B2Q  CONST_02  CF  CU  CV  CB     0.00   0.0  0
 B2Q  CONST_03  CU  CV  CB  CC     0.00   0.0  0
 B2Q  CONST_04  CU  CF  CD  CC     0.00   0.0  0
 B2Q  CONST_05  CV  CB  CC  CD     0.00   0.0  0
 B2Q  CONST_06  CV  CU  CF  CD     0.00   0.0  0
 B2Q  CONST_07  CD  CC  CB  OB   180.00   0.0  0
 B2Q  CONST_08  CU  CV  CB  OB   180.00   0.0  0
 B2Q  CONST_09  OW  CV  CB  CC   180.00   0.0  0
 B2Q  CONST_10  OW  CV  CU  CF   180.00   0.0  0
 B2Q  CONST_11  HU  CU  CV  CB   180.00   0.0  0
 B2Q  CONST_12  HC  CC  CD  CE     0.00   0.0  0
 B2Q  Var_01    CH  CG  CF  CD   -17.81  30.0  1
 B2Q  Var_02    CG  CH  NJ  CE   -69.08  30.0  1
 B2Q  Var_03    CL  CK  NJ  CE    62.54  30.0  1
 B2Q  Var_04    NJ  CH  CG  CF    51.45  30.0  1
 B2Q  Var_05    CC  CB  OB  CA    -1.10  30.0  2
 B2Q  Var_06    CO  CN  CM  CL   179.90  30.0  2
 B2Q  Var_07    HA  CA  OB  CB   -60.03  30.0  3
 B2Q  Var_08    HZ  CZ  OW  CV    61.04  30.0  3
 B2Q  Var_09    CP  CO  CN  CM  -179.65  30.0  1
 B2Q  Var_10    HP  CP  CO  CN    58.59  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
 B2Q  chir_01  CE  CD  CT  NJ  negativ
 B2Q  chir_02  CL  CR  CM  CK  positiv
 B2Q  chir_03  CR  NS  CL  CT  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
 B2Q  plan-1  CB  0.020
 B2Q  plan-1  OB  0.020
 B2Q  plan-1  CC  0.020
 B2Q  plan-1  CD  0.020
 B2Q  plan-1  CE  0.020
 B2Q  plan-1  CF  0.020
 B2Q  plan-1  CG  0.020
 B2Q  plan-1  CU  0.020
 B2Q  plan-1  CV  0.020
 B2Q  plan-1  OW  0.020
 B2Q  plan-1  HC  0.020
 B2Q  plan-1  HU  0.020

