# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Apr 29 14:02:59 2020
#   Inital geometry file: a 79 line input string
#   Ligand name: 6,7-dimethoxy-2-methyl-1,2,3,4-tetrahydroisoquinolin-2-ium
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COc1cc2CC[NH+](C)Cc2cc1OC
#
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
 F2W  F2W  6,7-dimethoxy-2-methyl-1,2,3,4-tetrahydroisoquinolin-2-ium  ligand  33  15  .  2021-08-09  2021-08-09  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_F2W
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
 F2W  CAM  C  CH3   0  -0.439  -3.2878   2.4139   0.0581
 F2W  OAK  O  O2    0  -0.461  -3.0412   1.0225   0.0267
 F2W  CAB  C  CR6   0   0.322  -1.7657   0.6030   0.0027
 F2W  CAA  C  CR16  0  -0.428  -0.6568   1.4255  -0.0003
 F2W  CAF  C  CR66  0   0.077   0.6393   0.8982  -0.0303
 F2W  CAJ  C  C     0  -0.530   1.8240   1.8243  -0.0147
 F2W  CAI  C  C     0  -0.327   3.0965   1.1283  -0.4425
 F2W  NAH  N  N     1  -0.523   3.2440  -0.1596   0.2958
 F2W  CAO  C  CH3   0  -0.533   4.5833  -0.7615   0.0939
 F2W  CAG  C  C     0  -0.340   2.1672  -1.1092  -0.0912
 F2W  CAE  C  CR66  0   0.029   0.8083  -0.4718  -0.0429
 F2W  CAD  C  CR16  0  -0.420  -0.3076  -1.3159  -0.0396
 F2W  CAC  C  CR6   0   0.320  -1.5869  -0.7994  -0.0232
 F2W  OAL  O  O2    0  -0.463  -2.7158  -1.5286  -0.0246
 F2W  CAN  C  CH3   0  -0.440  -2.6001  -2.9370  -0.0596
 F2W  H1   H  HCH3  0   0.263  -4.3679   2.5348   0.0791
 F2W  H2   H  HCH3  0   0.230  -2.8637   2.8840   0.9494
 F2W  H3   H  HCH3  0   0.230  -2.8942   2.9189  -0.8283
 F2W  H4   H  HCR6  0   0.282  -0.7708   2.5019   0.0171
 F2W  H5   H  H     0   0.287   1.6618   2.6670  -0.6882
 F2W  H6   H  H     0   0.276   1.9560   2.2516   0.9840
 F2W  H7   H  H     0   0.304   3.0913   0.8789  -1.5038
 F2W  H8   H  H     0   0.309   3.9731   1.7359  -0.2291
 F2W  H9   H  H     0   0.467   3.1484   0.0378   1.2942
 F2W  H10  H  HCH3  0   0.290   4.7222  -0.9563  -0.9656
 F2W  H11  H  HCH3  0   0.296   5.3359  -0.0643   0.4483
 F2W  H12  H  HCH3  0   0.295   4.6416  -1.6883   0.6566
 F2W  H13  H  H     0   0.310   2.4116  -1.4588  -1.0966
 F2W  H14  H  H     0   0.312   2.2295  -1.9601   0.5860
 F2W  H15  H  HCR6  0   0.285  -0.1515  -2.3871  -0.0502
 F2W  H16  H  HCH3  0   0.263  -3.6134  -3.3302  -0.0638
 F2W  H17  H  HCH3  0   0.230  -2.0835  -3.2808  -0.9599
 F2W  H18  H  HCH3  0   0.229  -2.0745  -3.3244   0.8174

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
 F2W  CAN  OAL  single    1.414  0.020  1.414
 F2W  NAH  CAO  single    1.482  0.020  1.482
 F2W  NAH  CAG  single    1.487  0.020  1.487
 F2W  NAH  CAI  single    1.492  0.020  1.492
 F2W  CAG  CAE  single    1.502  0.020  1.502
 F2W  CAD  CAE  aromatic  1.399  0.020  1.399
 F2W  CAD  CAC  aromatic  1.380  0.020  1.380
 F2W  CAE  CAF  aromatic  1.381  0.020  1.381
 F2W  OAL  CAC  single    1.344  0.020  1.344
 F2W  CAC  CAB  aromatic  1.414  0.020  1.414
 F2W  CAF  CAJ  single    1.504  0.020  1.504
 F2W  CAF  CAA  aromatic  1.400  0.020  1.400
 F2W  CAI  CAJ  single    1.512  0.020  1.512
 F2W  CAB  CAA  aromatic  1.381  0.020  1.381
 F2W  CAB  OAK  single    1.343  0.020  1.343
 F2W  OAK  CAM  single    1.414  0.020  1.414
 F2W  CAM  H1   single    0.970  0.020  1.090
 F2W  CAM  H2   single    0.970  0.020  1.090
 F2W  CAM  H3   single    0.970  0.020  1.090
 F2W  CAA  H4   single    0.930  0.020  1.080
 F2W  CAJ  H5   single    0.970  0.020  1.090
 F2W  CAJ  H6   single    0.970  0.020  1.090
 F2W  CAI  H7   single    0.970  0.020  1.090
 F2W  CAI  H8   single    0.970  0.020  1.090
 F2W  NAH  H9   single    0.890  0.020  1.040
 F2W  CAO  H10  single    0.970  0.020  1.090
 F2W  CAO  H11  single    0.970  0.020  1.090
 F2W  CAO  H12  single    0.970  0.020  1.090
 F2W  CAG  H13  single    0.970  0.020  1.090
 F2W  CAG  H14  single    0.970  0.020  1.090
 F2W  CAD  H15  single    0.930  0.020  1.080
 F2W  CAN  H16  single    0.970  0.020  1.090
 F2W  CAN  H17  single    0.970  0.020  1.090
 F2W  CAN  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
 F2W  H3   CAM  H2   108.83  3.000
 F2W  H3   CAM  H1   108.79  3.000
 F2W  H2   CAM  H1   108.78  3.000
 F2W  H3   CAM  OAK  111.95  3.000
 F2W  H2   CAM  OAK  111.94  3.000
 F2W  H1   CAM  OAK  106.45  3.000
 F2W  CAB  OAK  CAM  118.27  3.000
 F2W  CAC  CAB  CAA  119.30  3.000
 F2W  CAA  CAB  OAK  125.23  3.000
 F2W  CAC  CAB  OAK  115.48  3.000
 F2W  H4   CAA  CAF  118.20  3.000
 F2W  H4   CAA  CAB  120.51  3.000
 F2W  CAF  CAA  CAB  121.29  3.000
 F2W  CAE  CAF  CAJ  120.99  3.000
 F2W  CAJ  CAF  CAA  119.82  3.000
 F2W  CAE  CAF  CAA  119.17  3.000
 F2W  H6   CAJ  H5   106.25  3.000
 F2W  H6   CAJ  CAI  109.65  3.000
 F2W  H5   CAJ  CAI  107.82  3.000
 F2W  H6   CAJ  CAF  110.18  3.000
 F2W  H5   CAJ  CAF  110.62  3.000
 F2W  CAI  CAJ  CAF  112.12  3.000
 F2W  H8   CAI  H7   108.82  3.000
 F2W  H8   CAI  NAH  107.79  3.000
 F2W  H7   CAI  NAH  106.54  3.000
 F2W  H8   CAI  CAJ  111.44  3.000
 F2W  H7   CAI  CAJ  112.12  3.000
 F2W  NAH  CAI  CAJ  109.91  3.000
 F2W  H9   NAH  CAG  108.05  3.000
 F2W  H9   NAH  CAO  107.22  3.000
 F2W  CAG  NAH  CAO  111.08  3.000
 F2W  H9   NAH  CAI  107.90  3.000
 F2W  CAG  NAH  CAI  110.54  3.000
 F2W  CAO  NAH  CAI  111.87  3.000
 F2W  H12  CAO  H11  110.00  3.000
 F2W  H12  CAO  H10  110.22  3.000
 F2W  H11  CAO  H10  110.18  3.000
 F2W  H12  CAO  NAH  108.94  3.000
 F2W  H11  CAO  NAH  108.74  3.000
 F2W  H10  CAO  NAH  108.74  3.000
 F2W  H14  CAG  H13  108.02  3.000
 F2W  H14  CAG  CAE  111.30  3.000
 F2W  H13  CAG  CAE  111.59  3.000
 F2W  H14  CAG  NAH  107.20  3.000
 F2W  H13  CAG  NAH  106.38  3.000
 F2W  CAE  CAG  NAH  112.08  3.000
 F2W  CAD  CAE  CAG  117.76  3.000
 F2W  CAD  CAE  CAF  120.07  3.000
 F2W  CAG  CAE  CAF  122.16  3.000
 F2W  H15  CAD  CAC  120.28  3.000
 F2W  H15  CAD  CAE  118.81  3.000
 F2W  CAC  CAD  CAE  120.91  3.000
 F2W  OAL  CAC  CAD  125.15  3.000
 F2W  OAL  CAC  CAB  115.59  3.000
 F2W  CAD  CAC  CAB  119.25  3.000
 F2W  CAN  OAL  CAC  118.15  3.000
 F2W  H18  CAN  H17  108.78  3.000
 F2W  H18  CAN  H16  108.85  3.000
 F2W  H17  CAN  H16  108.87  3.000
 F2W  H18  CAN  OAL  111.87  3.000
 F2W  H17  CAN  OAL  111.86  3.000
 F2W  H16  CAN  OAL  106.51  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
 F2W  CONST_01  CAE  CAD  CAC  CAB     0.00   0.0  0
 F2W  CONST_02  CAE  CAF  CAA  CAB     0.00   0.0  0
 F2W  CONST_03  CAD  CAE  CAF  CAA     0.00   0.0  0
 F2W  CONST_04  CAD  CAC  CAB  CAA     0.00   0.0  0
 F2W  CONST_05  CAC  CAD  CAE  CAF     0.00   0.0  0
 F2W  CONST_06  CAC  CAB  CAA  CAF     0.00   0.0  0
 F2W  CONST_07  CAD  CAC  CAB  OAK   180.00   0.0  0
 F2W  CONST_08  CAF  CAA  CAB  OAK   180.00   0.0  0
 F2W  CONST_09  OAL  CAC  CAB  CAA   180.00   0.0  0
 F2W  CONST_10  OAL  CAC  CAD  CAE   180.00   0.0  0
 F2W  CONST_11  H15  CAD  CAC  CAB   180.00   0.0  0
 F2W  CONST_12  H4   CAA  CAF  CAJ     0.00   0.0  0
 F2W  Var_01    CAI  CAJ  CAF  CAA  -163.73  30.0  1
 F2W  Var_02    NAH  CAG  CAE  CAF    17.64  30.0  1
 F2W  Var_03    NAH  CAI  CAJ  CAF   -48.52  30.0  1
 F2W  Var_04    CAC  CAB  OAK  CAM   179.78  30.0  2
 F2W  Var_05    H1   CAM  OAK  CAB  -179.70  30.0  3
 F2W  Var_06    H16  CAN  OAL  CAC  -179.49  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
 F2W  chir_01  NAH  CAO  CAG  CAI  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
 F2W  plan-1  OAK  0.020
 F2W  plan-1  CAB  0.020
 F2W  plan-1  CAA  0.020
 F2W  plan-1  CAF  0.020
 F2W  plan-1  CAJ  0.020
 F2W  plan-1  CAG  0.020
 F2W  plan-1  CAE  0.020
 F2W  plan-1  CAD  0.020
 F2W  plan-1  CAC  0.020
 F2W  plan-1  OAL  0.020
 F2W  plan-1  H4   0.020
 F2W  plan-1  H15  0.020

