# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Apr 14 12:36:33 2020
#   Inital geometry file: a 72 line input string
#   Ligand name: (2S)-7-methoxy-2-methyl-3,4-dihydronaphthalen-1(2H)-one
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COc1ccc2CC[C@H](C)C(=O)c2c1
#
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
 7NP  7NP  (2S)-7-methoxy-2-methyl-3,4-dihydronaphthalen-1(2H)-one  ligand  28  14  .  2021-08-05  2023-02-02
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_7NP
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
 7NP  OAM  O  O     0  -0.402   1.5217  -2.1246  -0.0044
 7NP  CAJ  C  C     0   0.384   1.5018  -0.9158   0.1029
 7NP  CAB  C  CR6   0  -0.026   0.2155  -0.1654   0.0615
 7NP  CAI  C  CH1   0  -0.374   2.7637  -0.1082   0.3075
 7NP  CAN  C  CH3   0  -0.656   4.0200  -0.8813  -0.0611
 7NP  CAH  C  CH2   0  -0.443   2.6530   1.2278  -0.4243
 7NP  CAG  C  CH2   0  -0.509   1.4738   2.0290   0.1010
 7NP  CAC  C  CR6   0   0.090   0.1996   1.2349   0.0604
 7NP  CAD  C  CR16  0  -0.294  -1.0360   1.8686   0.0209
 7NP  CAE  C  CR16  0  -0.362  -2.2257   1.1573  -0.0147
 7NP  CAF  C  CR6   0   0.393  -2.1999  -0.2380  -0.0167
 7NP  CAA  C  CR16  0  -0.372  -0.9734  -0.8885   0.0183
 7NP  OAK  O  O2    0  -0.473  -3.2967  -1.0195  -0.0555
 7NP  CAL  C  CH3   0  -0.438  -4.5649  -0.3971  -0.1106
 7NP  H1   H  HCH1  0   0.272   2.7916   0.1141   1.3854
 7NP  H2   H  HCH3  0   0.225   4.0193  -1.1614  -1.1155
 7NP  H3   H  HCH3  0   0.234   4.8992  -0.2619   0.1185
 7NP  H4   H  HCH3  0   0.236   4.1290  -1.7893   0.5297
 7NP  H5   H  HCH2  0   0.248   3.5769   1.7936  -0.2918
 7NP  H6   H  HCH2  0   0.234   2.5414   1.0526  -1.4993
 7NP  H7   H  HCH2  0   0.250   1.6811   2.3305   1.1344
 7NP  H8   H  HCH2  0   0.257   1.3511   2.9535  -0.4669
 7NP  H9   H  HCR6  0   0.259  -1.0786   2.9511   0.0110
 7NP  H10  H  HCR6  0   0.285  -3.1575   1.7057  -0.0472
 7NP  H11  H  HCR6  0   0.263  -0.9469  -1.9709   0.0156
 7NP  H12  H  HCH3  0   0.229  -4.6745   0.2279  -1.0007
 7NP  H13  H  HCH3  0   0.260  -5.3003  -1.1964  -0.1522
 7NP  H14  H  HCH3  0   0.229  -4.7591   0.2142   0.7747

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
 7NP  CAL  OAK  single    1.414  0.020  1.414
 7NP  OAK  CAF  single    1.347  0.020  1.347
 7NP  CAF  CAA  aromatic  1.389  0.020  1.389
 7NP  CAF  CAE  aromatic  1.395  0.020  1.395
 7NP  CAA  CAB  aromatic  1.392  0.020  1.392
 7NP  CAE  CAD  aromatic  1.387  0.020  1.387
 7NP  CAB  CAJ  single    1.490  0.020  1.490
 7NP  CAB  CAC  aromatic  1.400  0.020  1.400
 7NP  CAD  CAC  aromatic  1.389  0.020  1.389
 7NP  OAM  CAJ  double    1.214  0.020  1.214
 7NP  CAJ  CAI  single    1.512  0.020  1.512
 7NP  CAC  CAG  single    1.502  0.020  1.502
 7NP  CAN  CAI  single    1.520  0.020  1.520
 7NP  CAI  CAH  single    1.527  0.020  1.527
 7NP  CAH  CAG  single    1.519  0.020  1.519
 7NP  CAI  H1   single    0.970  0.020  1.090
 7NP  CAN  H2   single    0.970  0.020  1.090
 7NP  CAN  H3   single    0.970  0.020  1.090
 7NP  CAN  H4   single    0.970  0.020  1.090
 7NP  CAH  H5   single    0.970  0.020  1.090
 7NP  CAH  H6   single    0.970  0.020  1.090
 7NP  CAG  H7   single    0.970  0.020  1.090
 7NP  CAG  H8   single    0.970  0.020  1.090
 7NP  CAD  H9   single    0.930  0.020  1.080
 7NP  CAE  H10  single    0.930  0.020  1.080
 7NP  CAA  H11  single    0.930  0.020  1.080
 7NP  CAL  H12  single    0.970  0.020  1.090
 7NP  CAL  H13  single    0.970  0.020  1.090
 7NP  CAL  H14  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
 7NP  CAI  CAJ  CAB  117.08  3.000
 7NP  CAI  CAJ  OAM  122.02  3.000
 7NP  CAB  CAJ  OAM  120.89  3.000
 7NP  CAA  CAB  CAC  120.64  3.000
 7NP  CAC  CAB  CAJ  120.90  3.000
 7NP  CAA  CAB  CAJ  118.46  3.000
 7NP  H1   CAI  CAH  107.12  3.000
 7NP  H1   CAI  CAN  108.60  3.000
 7NP  CAH  CAI  CAN  112.86  3.000
 7NP  H1   CAI  CAJ  105.16  3.000
 7NP  CAH  CAI  CAJ  109.99  3.000
 7NP  CAN  CAI  CAJ  112.65  3.000
 7NP  H4   CAN  H3   107.68  3.000
 7NP  H4   CAN  H2   108.08  3.000
 7NP  H3   CAN  H2   107.79  3.000
 7NP  H4   CAN  CAI  112.04  3.000
 7NP  H3   CAN  CAI  109.72  3.000
 7NP  H2   CAN  CAI  111.36  3.000
 7NP  H6   CAH  H5   106.77  3.000
 7NP  H6   CAH  CAG  110.16  3.000
 7NP  H5   CAH  CAG  109.98  3.000
 7NP  H6   CAH  CAI  109.74  3.000
 7NP  H5   CAH  CAI  109.51  3.000
 7NP  CAG  CAH  CAI  110.60  3.000
 7NP  H8   CAG  H7   106.19  3.000
 7NP  H8   CAG  CAC  109.77  3.000
 7NP  H7   CAG  CAC  109.35  3.000
 7NP  H8   CAG  CAH  110.72  3.000
 7NP  H7   CAG  CAH  108.91  3.000
 7NP  CAC  CAG  CAH  111.73  3.000
 7NP  CAD  CAC  CAG  120.94  3.000
 7NP  CAG  CAC  CAB  121.27  3.000
 7NP  CAD  CAC  CAB  117.79  3.000
 7NP  H9   CAD  CAE  118.59  3.000
 7NP  H9   CAD  CAC  119.41  3.000
 7NP  CAE  CAD  CAC  122.00  3.000
 7NP  H10  CAE  CAF  121.52  3.000
 7NP  H10  CAE  CAD  118.67  3.000
 7NP  CAF  CAE  CAD  119.81  3.000
 7NP  OAK  CAF  CAA  116.61  3.000
 7NP  CAA  CAF  CAE  118.99  3.000
 7NP  OAK  CAF  CAE  124.40  3.000
 7NP  H11  CAA  CAF  119.33  3.000
 7NP  H11  CAA  CAB  119.89  3.000
 7NP  CAF  CAA  CAB  120.78  3.000
 7NP  CAL  OAK  CAF  118.42  3.000
 7NP  H14  CAL  H13  108.78  3.000
 7NP  H14  CAL  H12  108.77  3.000
 7NP  H13  CAL  H12  108.75  3.000
 7NP  H14  CAL  OAK  111.96  3.000
 7NP  H13  CAL  OAK  106.54  3.000
 7NP  H12  CAL  OAK  111.93  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
 7NP  CONST_01  CAE  CAF  CAA  CAB     0.00   0.0  0
 7NP  CONST_02  CAE  CAD  CAC  CAB     0.00   0.0  0
 7NP  CONST_03  CAF  CAA  CAB  CAC     0.00   0.0  0
 7NP  CONST_04  CAF  CAE  CAD  CAC     0.00   0.0  0
 7NP  CONST_05  CAA  CAF  CAE  CAD     0.00   0.0  0
 7NP  CONST_06  CAA  CAB  CAC  CAD     0.00   0.0  0
 7NP  CONST_07  OAK  CAF  CAA  CAB   180.00   0.0  0
 7NP  CONST_08  OAK  CAF  CAE  CAD   180.00   0.0  0
 7NP  CONST_09  H11  CAA  CAB  CAJ     0.00   0.0  0
 7NP  CONST_10  H9   CAD  CAC  CAB   180.00   0.0  0
 7NP  CONST_11  H10  CAE  CAD  CAC   180.00   0.0  0
 7NP  Var_01    CAH  CAG  CAC  CAB    23.52  30.0  1
 7NP  Var_02    CAA  CAB  CAJ  CAI  -173.24  30.0  1
 7NP  Var_03    CAC  CAG  CAH  CAI   -53.40  30.0  1
 7NP  Var_04    H12  CAL  OAK  CAF    60.28  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
 7NP  chir_01  CAI  CAJ  CAN  CAH  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
 7NP  plan-1  OAM  0.020
 7NP  plan-1  CAJ  0.020
 7NP  plan-1  CAB  0.020
 7NP  plan-1  CAI  0.020
 7NP  plan-2  CAJ  0.020
 7NP  plan-2  CAB  0.020
 7NP  plan-2  CAG  0.020
 7NP  plan-2  CAC  0.020
 7NP  plan-2  CAD  0.020
 7NP  plan-2  CAE  0.020
 7NP  plan-2  CAF  0.020
 7NP  plan-2  CAA  0.020
 7NP  plan-2  OAK  0.020
 7NP  plan-2  H9   0.020
 7NP  plan-2  H10  0.020
 7NP  plan-2  H11  0.020

