# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Apr 17 00:49:14 2020
#   Inital geometry file: a 80 line input string
#   Ligand name: 1-[6-(dimethylamino)naphthalen-2-yl]ethanone
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CN(C)c1ccc2cc(ccc2c1)C(C)=O
#
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
 BB0  BB0  1-[6-(dimethylamino)naphthalen-2-yl]ethanone  ligand  31  16  .  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_BB0
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
 BB0  NAB   N  NT    0  -0.504   3.8548   0.1315   0.0328
 BB0  CAG   C  CR6   0  -0.049  -2.5718   0.0821  -0.0114
 BB0  CAH   C  CR16  0  -0.290  -2.1001   1.4191   0.0035
 BB0  CAI   C  CR16  0  -0.314  -0.7635   1.6973   0.0134
 BB0  CAJ   C  CR66  0   0.167   0.2011   0.6565   0.0095
 BB0  CAK   C  CR66  0   0.095  -0.2694  -0.6842  -0.0060
 BB0  CAL   C  CR16  0  -0.328  -1.6481  -0.9426  -0.0160
 BB0  CAM   C  CR16  0  -0.464   1.5803   0.9210   0.0205
 BB0  CAN   C  CR6   0   0.420   2.5179  -0.1099   0.0173
 BB0  CAO   C  CR16  0  -0.346   2.0286  -1.4550  -0.0024
 BB0  CAP   C  CR16  0  -0.289   0.6939  -1.7221  -0.0123
 BB0  CAQ   C  CH3   0  -0.539   4.3289   1.4949   0.0164
 BB0  CAR   C  CH3   0  -0.541   4.8073  -0.9566   0.0124
 BB0  CAS   C  CH3   0  -0.801  -5.0028   0.8950  -0.0194
 BB0  OAU   O  O     0  -0.411  -4.3988  -1.3992  -0.0310
 BB0  HAH   H  HCR6  0   0.257  -2.8014   2.2422   0.0074
 BB0  HAI   H  HCR6  0   0.250  -0.4275   2.7272   0.0248
 BB0  HAL   H  HCR6  0   0.257  -1.9860  -1.9723  -0.0272
 BB0  HAM   H  HCR6  0   0.265   1.8958   1.9558   0.0326
 BB0  HAO   H  HCR6  0   0.277   2.7205  -2.2843  -0.0112
 BB0  HAP   H  HCR6  0   0.258   0.3592  -2.7525  -0.0260
 BB0  HAQ   H  HCH3  0   0.238   3.9875   2.0539   0.8919
 BB0  HAQA  H  HCH3  0   0.261   5.4149   1.5037   0.0205
 BB0  HAQB  H  HCH3  0   0.236   3.9934   2.0329  -0.8750
 BB0  HAR   H  HCH3  0   0.238   4.7398  -1.5540  -0.9009
 BB0  HARA  H  HCH3  0   0.260   5.8124  -0.5489   0.0628
 BB0  HARB  H  HCH3  0   0.240   4.6830  -1.6282   0.8650
 BB0  HAS   H  HCH3  0   0.265  -4.8535   1.5464  -0.8820
 BB0  HASA  H  HCH3  0   0.268  -6.0211   0.5137  -0.0406
 BB0  HASB  H  HCH3  0   0.266  -4.8799   1.5153   0.8702
 BB0  CAF   C  C     0   0.358  -4.0174  -0.2435  -0.0218

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
 BB0  NAB  CAN   single    1.359  0.020  1.359
 BB0  NAB  CAQ   single    1.444  0.020  1.444
 BB0  NAB  CAR   single    1.446  0.020  1.446
 BB0  CAF  CAG   single    1.482  0.020  1.482
 BB0  CAF  CAS   single    1.506  0.020  1.506
 BB0  CAF  OAU   double    1.217  0.020  1.217
 BB0  CAG  CAH   aromatic  1.418  0.020  1.418
 BB0  CAG  CAL   aromatic  1.380  0.020  1.380
 BB0  CAH  CAI   aromatic  1.365  0.020  1.365
 BB0  CAI  CAJ   aromatic  1.419  0.020  1.419
 BB0  CAJ  CAK   aromatic  1.421  0.020  1.421
 BB0  CAJ  CAM   aromatic  1.404  0.020  1.404
 BB0  CAK  CAL   aromatic  1.403  0.020  1.403
 BB0  CAK  CAP   aromatic  1.416  0.020  1.416
 BB0  CAM  CAN   aromatic  1.393  0.020  1.393
 BB0  CAN  CAO   aromatic  1.431  0.020  1.431
 BB0  CAO  CAP   aromatic  1.361  0.020  1.361
 BB0  CAH  HAH   single    0.930  0.020  1.080
 BB0  CAI  HAI   single    0.930  0.020  1.080
 BB0  CAL  HAL   single    0.930  0.020  1.080
 BB0  CAM  HAM   single    0.930  0.020  1.080
 BB0  CAO  HAO   single    0.930  0.020  1.080
 BB0  CAP  HAP   single    0.930  0.020  1.080
 BB0  CAQ  HAQ   single    0.970  0.020  1.090
 BB0  CAQ  HAQA  single    0.970  0.020  1.090
 BB0  CAQ  HAQB  single    0.970  0.020  1.090
 BB0  CAR  HAR   single    0.970  0.020  1.090
 BB0  CAR  HARA  single    0.970  0.020  1.090
 BB0  CAR  HARB  single    0.970  0.020  1.090
 BB0  CAS  HAS   single    0.970  0.020  1.090
 BB0  CAS  HASA  single    0.970  0.020  1.090
 BB0  CAS  HASB  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
 BB0  CAR   NAB  CAQ   119.61  3.000
 BB0  CAR   NAB  CAN   120.94  3.000
 BB0  CAQ   NAB  CAN   119.40  3.000
 BB0  CAL   CAG  CAH   118.54  3.000
 BB0  CAL   CAG  CAF   119.33  3.000
 BB0  CAH   CAG  CAF   122.13  3.000
 BB0  HAH   CAH  CAI   118.67  3.000
 BB0  HAH   CAH  CAG   120.14  3.000
 BB0  CAI   CAH  CAG   121.19  3.000
 BB0  HAI   CAI  CAJ   119.11  3.000
 BB0  HAI   CAI  CAH   119.83  3.000
 BB0  CAJ   CAI  CAH   121.06  3.000
 BB0  CAM   CAJ  CAK   120.20  3.000
 BB0  CAM   CAJ  CAI   121.97  3.000
 BB0  CAK   CAJ  CAI   117.84  3.000
 BB0  CAP   CAK  CAL   122.25  3.000
 BB0  CAP   CAK  CAJ   117.80  3.000
 BB0  CAL   CAK  CAJ   119.96  3.000
 BB0  HAL   CAL  CAK   118.78  3.000
 BB0  HAL   CAL  CAG   119.80  3.000
 BB0  CAK   CAL  CAG   121.41  3.000
 BB0  HAM   CAM  CAN   120.76  3.000
 BB0  HAM   CAM  CAJ   117.81  3.000
 BB0  CAN   CAM  CAJ   121.43  3.000
 BB0  CAO   CAN  CAM   117.72  3.000
 BB0  CAO   CAN  NAB   120.23  3.000
 BB0  CAM   CAN  NAB   122.05  3.000
 BB0  HAO   CAO  CAP   118.51  3.000
 BB0  HAO   CAO  CAN   120.18  3.000
 BB0  CAP   CAO  CAN   121.31  3.000
 BB0  HAP   CAP  CAO   119.32  3.000
 BB0  HAP   CAP  CAK   119.14  3.000
 BB0  CAO   CAP  CAK   121.54  3.000
 BB0  HAQB  CAQ  HAQA  107.81  3.000
 BB0  HAQB  CAQ  HAQ   107.77  3.000
 BB0  HAQA  CAQ  HAQ   107.77  3.000
 BB0  HAQB  CAQ  NAB   111.90  3.000
 BB0  HAQA  CAQ  NAB   109.63  3.000
 BB0  HAQ   CAQ  NAB   111.79  3.000
 BB0  HARB  CAR  HARA  107.45  3.000
 BB0  HARB  CAR  HAR   108.00  3.000
 BB0  HARA  CAR  HAR   107.52  3.000
 BB0  HARB  CAR  NAB   112.12  3.000
 BB0  HARA  CAR  NAB   109.06  3.000
 BB0  HAR   CAR  NAB   112.47  3.000
 BB0  HASB  CAS  HASA  108.70  3.000
 BB0  HASB  CAS  HAS   106.83  3.000
 BB0  HASA  CAS  HAS   108.79  3.000
 BB0  HASB  CAS  CAF   110.94  3.000
 BB0  HASA  CAS  CAF   110.34  3.000
 BB0  HAS   CAS  CAF   111.14  3.000
 BB0  OAU   CAF  CAS   120.86  3.000
 BB0  OAU   CAF  CAG   120.96  3.000
 BB0  CAS   CAF  CAG   118.18  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
 BB0  CONST_01  CAJ  CAI  CAH  CAG    0.00   0.0  0
 BB0  CONST_02  CAJ  CAK  CAL  CAG    0.00   0.0  0
 BB0  CONST_03  CAP  CAK  CAL  CAG  180.00   0.0  0
 BB0  CONST_04  CAK  CAL  CAG  CAH    0.00   0.0  0
 BB0  CONST_05  CAK  CAJ  CAI  CAH    0.00   0.0  0
 BB0  CONST_06  CAM  CAJ  CAI  CAH  180.00   0.0  0
 BB0  CONST_07  CAL  CAG  CAH  CAI    0.00   0.0  0
 BB0  CONST_08  CAL  CAK  CAJ  CAI    0.00   0.0  0
 BB0  CONST_09  CAP  CAK  CAJ  CAI  180.00   0.0  0
 BB0  CONST_10  CAN  CAM  CAJ  CAI  180.00   0.0  0
 BB0  CONST_11  CAO  CAP  CAK  CAJ    0.00   0.0  0
 BB0  CONST_12  CAO  CAN  CAM  CAJ    0.00   0.0  0
 BB0  CONST_13  CAN  CAM  CAJ  CAK    0.00   0.0  0
 BB0  CONST_14  CAN  CAO  CAP  CAK    0.00   0.0  0
 BB0  CONST_15  CAM  CAJ  CAK  CAL  180.00   0.0  0
 BB0  CONST_16  CAO  CAP  CAK  CAL  180.00   0.0  0
 BB0  CONST_17  CAP  CAK  CAJ  CAM    0.00   0.0  0
 BB0  CONST_18  CAP  CAO  CAN  CAM    0.00   0.0  0
 BB0  CONST_19  CAJ  CAM  CAN  NAB  180.00   0.0  0
 BB0  CONST_20  CAP  CAO  CAN  NAB  180.00   0.0  0
 BB0  CONST_21  CAI  CAH  CAG  CAF  180.00   0.0  0
 BB0  CONST_22  CAK  CAL  CAG  CAF  180.00   0.0  0
 BB0  CONST_23  HAI  CAI  CAH  CAG  180.00   0.0  0
 BB0  CONST_24  HAL  CAL  CAG  CAH  180.00   0.0  0
 BB0  CONST_25  HAM  CAM  CAJ  CAI    0.00   0.0  0
 BB0  CONST_26  HAH  CAH  CAI  CAJ  180.00   0.0  0
 BB0  CONST_27  HAP  CAP  CAK  CAJ  180.00   0.0  0
 BB0  CONST_28  HAO  CAO  CAP  CAK  180.00   0.0  0
 BB0  CONST_29  CAQ  NAB  CAN  CAM    0.00   0.0  0
 BB0  CONST_30  CAR  NAB  CAN  CAM  180.00   0.0  0
 BB0  CONST_31  CAQ  NAB  CAN  CAO  180.00   0.0  0
 BB0  CONST_32  CAR  NAB  CAN  CAO    0.00   0.0  0
 BB0  Var_01    CAS  CAF  CAG  CAH    0.14  30.0  2
 BB0  Var_02    HAS  CAS  CAF  CAG   58.51  30.0  3
 BB0  Var_03    HAQ  CAQ  NAB  CAN   61.22  30.0  3
 BB0  Var_04    HAR  CAR  NAB  CAN   62.67  30.0  3

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
 BB0  plan-1  NAB  0.020
 BB0  plan-1  CAG  0.020
 BB0  plan-1  CAH  0.020
 BB0  plan-1  CAI  0.020
 BB0  plan-1  CAJ  0.020
 BB0  plan-1  CAK  0.020
 BB0  plan-1  CAL  0.020
 BB0  plan-1  CAM  0.020
 BB0  plan-1  CAN  0.020
 BB0  plan-1  CAO  0.020
 BB0  plan-1  CAP  0.020
 BB0  plan-1  HAH  0.020
 BB0  plan-1  HAI  0.020
 BB0  plan-1  HAL  0.020
 BB0  plan-1  HAM  0.020
 BB0  plan-1  HAO  0.020
 BB0  plan-1  HAP  0.020
 BB0  plan-1  CAF  0.020
 BB0  plan-2  NAB  0.020
 BB0  plan-2  CAN  0.020
 BB0  plan-2  CAQ  0.020
 BB0  plan-2  CAR  0.020
 BB0  plan-3  CAG  0.020
 BB0  plan-3  CAS  0.020
 BB0  plan-3  OAU  0.020
 BB0  plan-3  CAF  0.020

