# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed May 13 09:26:43 2020
#   Inital geometry file: a 63 line input string
#   Ligand name: 4-methoxynaphthalen-2-amine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COc1cc(N)cc2ccccc12
#
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
 L8H  L8H  4-methoxynaphthalen-2-amine  ligand  24  13  .  2021-08-12  2021-08-12  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_L8H
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
 L8H  N     N  NH2   0  -0.864   2.3947  -2.5855   0.1639
 L8H  CAA   C  CH3   0  -0.436   2.5286   2.4377   0.0304
 L8H  CAF   C  CR16  0  -0.250  -3.2339  -0.2525  -0.0150
 L8H  CAG   C  CR16  0  -0.275  -2.8502   1.1021  -0.0298
 L8H  CAH   C  CR16  0  -0.335  -2.2872  -1.2411   0.0147
 L8H  CAI   C  CR16  0  -0.280  -1.5205   1.4369  -0.0144
 L8H  CAJ   C  CR16  0  -0.483   1.8071  -0.2585   0.0620
 L8H  CAK   C  CR16  0  -0.454   0.0751  -1.9471   0.0573
 L8H  OAQ   O  O2    0  -0.463   1.1698   2.0490   0.0116
 L8H  CAT   C  CR6   0   0.348   1.4140  -1.6250   0.0768
 L8H  CAU   C  CR6   0   0.374   0.8709   0.7407   0.0302
 L8H  CAV   C  CR66  0   0.151  -0.9048  -0.9315   0.0314
 L8H  CAW   C  CR66  0  -0.042  -0.5257   0.4358   0.0160
 L8H  HN    H  HNH2  0   0.381   3.2965  -2.3368  -0.2090
 L8H  HAA   H  HCH3  0   0.230   3.0372   2.0894   0.9329
 L8H  HAAA  H  HCH3  0   0.230   3.0686   2.0676  -0.8448
 L8H  HAAB  H  HCH3  0   0.262   2.5397   3.5245   0.0170
 L8H  HAF   H  HCR6  0   0.252  -4.2852  -0.5109  -0.0264
 L8H  HAG   H  HCR6  0   0.251  -3.6049   1.8768  -0.0528
 L8H  HAH   H  HCR6  0   0.247  -2.5883  -2.2821   0.0258
 L8H  HAI   H  HCR6  0   0.249  -1.2348   2.4801  -0.0259
 L8H  HAJ   H  HCR6  0   0.283   2.8666  -0.0353   0.0803
 L8H  HAK   H  HCR6  0   0.244  -0.2374  -2.9850   0.0635
 L8H  H11   H  HNH2  0   0.380   2.1211  -3.5193  -0.0964

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
 L8H  N    CAT   single    1.375  0.020  1.375
 L8H  N    HN    single    0.890  0.020  1.040
 L8H  CAA  OAQ   single    1.413  0.020  1.413
 L8H  CAA  HAA   single    0.970  0.020  1.090
 L8H  CAA  HAAA  single    0.970  0.020  1.090
 L8H  CAA  HAAB  single    0.970  0.020  1.090
 L8H  CAF  CAG   aromatic  1.408  0.020  1.408
 L8H  CAF  CAH   aromatic  1.369  0.020  1.369
 L8H  CAF  HAF   single    0.930  0.020  1.080
 L8H  CAG  CAI   aromatic  1.371  0.020  1.371
 L8H  CAG  HAG   single    0.930  0.020  1.080
 L8H  CAH  CAV   aromatic  1.417  0.020  1.417
 L8H  CAH  HAH   single    0.930  0.020  1.080
 L8H  CAI  CAW   aromatic  1.412  0.020  1.412
 L8H  CAI  HAI   single    0.930  0.020  1.080
 L8H  CAJ  CAT   aromatic  1.422  0.020  1.422
 L8H  CAJ  CAU   aromatic  1.370  0.020  1.370
 L8H  CAJ  HAJ   single    0.930  0.020  1.080
 L8H  CAK  CAT   aromatic  1.377  0.020  1.377
 L8H  CAK  CAV   aromatic  1.411  0.020  1.411
 L8H  CAK  HAK   single    0.930  0.020  1.080
 L8H  OAQ  CAU   single    1.342  0.020  1.342
 L8H  CAU  CAW   aromatic  1.430  0.020  1.430
 L8H  CAV  CAW   aromatic  1.419  0.020  1.419
 L8H  N    H11   single    0.890  0.020  1.040

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
 L8H  H11   N    HN    112.12  3.000
 L8H  H11   N    CAT   115.94  3.000
 L8H  HN    N    CAT   116.27  3.000
 L8H  HAAB  CAA  HAAA  108.88  3.000
 L8H  HAAB  CAA  HAA   108.91  3.000
 L8H  HAAA  CAA  HAA   108.87  3.000
 L8H  HAAB  CAA  OAQ   106.54  3.000
 L8H  HAAA  CAA  OAQ   111.79  3.000
 L8H  HAA   CAA  OAQ   111.76  3.000
 L8H  HAF   CAF  CAH   119.95  3.000
 L8H  HAF   CAF  CAG   119.62  3.000
 L8H  CAH   CAF  CAG   120.43  3.000
 L8H  HAG   CAG  CAI   120.12  3.000
 L8H  HAG   CAG  CAF   119.94  3.000
 L8H  CAI   CAG  CAF   119.93  3.000
 L8H  HAH   CAH  CAV   118.74  3.000
 L8H  HAH   CAH  CAF   120.12  3.000
 L8H  CAV   CAH  CAF   121.14  3.000
 L8H  HAI   CAI  CAW   119.87  3.000
 L8H  HAI   CAI  CAG   119.44  3.000
 L8H  CAW   CAI  CAG   120.70  3.000
 L8H  HAJ   CAJ  CAU   121.25  3.000
 L8H  HAJ   CAJ  CAT   117.93  3.000
 L8H  CAU   CAJ  CAT   120.82  3.000
 L8H  HAK   CAK  CAV   119.27  3.000
 L8H  HAK   CAK  CAT   120.27  3.000
 L8H  CAV   CAK  CAT   120.46  3.000
 L8H  CAU   OAQ  CAA   118.81  3.000
 L8H  CAK   CAT  CAJ   119.56  3.000
 L8H  CAK   CAT  N     122.06  3.000
 L8H  CAJ   CAT  N     118.34  3.000
 L8H  CAW   CAU  OAQ   115.17  3.000
 L8H  CAW   CAU  CAJ   120.82  3.000
 L8H  OAQ   CAU  CAJ   124.01  3.000
 L8H  CAW   CAV  CAK   120.54  3.000
 L8H  CAW   CAV  CAH   118.11  3.000
 L8H  CAK   CAV  CAH   121.36  3.000
 L8H  CAV   CAW  CAU   117.80  3.000
 L8H  CAV   CAW  CAI   119.69  3.000
 L8H  CAU   CAW  CAI   122.51  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
 L8H  CONST_01  CAW  CAI  CAG  CAF    0.00   0.0  0
 L8H  CONST_02  CAK  CAV  CAH  CAF  180.00   0.0  0
 L8H  CONST_03  CAW  CAV  CAH  CAF    0.00   0.0  0
 L8H  CONST_04  CAV  CAH  CAF  CAG    0.00   0.0  0
 L8H  CONST_05  CAU  CAW  CAI  CAG  180.00   0.0  0
 L8H  CONST_06  CAV  CAW  CAI  CAG    0.00   0.0  0
 L8H  CONST_07  CAI  CAG  CAF  CAH    0.00   0.0  0
 L8H  CONST_08  CAT  CAK  CAV  CAH  180.00   0.0  0
 L8H  CONST_09  CAI  CAW  CAV  CAH    0.00   0.0  0
 L8H  CONST_10  CAU  CAW  CAV  CAH  180.00   0.0  0
 L8H  CONST_11  CAJ  CAU  CAW  CAI  180.00   0.0  0
 L8H  CONST_12  CAK  CAV  CAW  CAI  180.00   0.0  0
 L8H  CONST_13  CAV  CAK  CAT  CAJ    0.00   0.0  0
 L8H  CONST_14  CAV  CAW  CAU  CAJ    0.00   0.0  0
 L8H  CONST_15  CAU  CAJ  CAT  CAK    0.00   0.0  0
 L8H  CONST_16  CAU  CAW  CAV  CAK    0.00   0.0  0
 L8H  CONST_17  CAW  CAU  CAJ  CAT    0.00   0.0  0
 L8H  CONST_18  CAW  CAV  CAK  CAT    0.00   0.0  0
 L8H  CONST_19  CAU  CAJ  CAT  N    180.00   0.0  0
 L8H  CONST_20  CAV  CAK  CAT  N    180.00   0.0  0
 L8H  CONST_21  OAQ  CAU  CAW  CAI    0.00   0.0  0
 L8H  CONST_22  CAT  CAJ  CAU  OAQ  180.00   0.0  0
 L8H  CONST_23  CAV  CAW  CAU  OAQ  180.00   0.0  0
 L8H  CONST_24  HAI  CAI  CAG  CAF  180.00   0.0  0
 L8H  CONST_25  HAH  CAH  CAF  CAG  180.00   0.0  0
 L8H  CONST_26  HAG  CAG  CAF  CAH  180.00   0.0  0
 L8H  CONST_27  HAK  CAK  CAV  CAH    0.00   0.0  0
 L8H  CONST_28  HAF  CAF  CAG  CAI  180.00   0.0  0
 L8H  CONST_29  HAJ  CAJ  CAT  CAK  180.00   0.0  0
 L8H  Var_01    CAJ  CAU  OAQ  CAA   -0.24  30.0  2
 L8H  Var_02    HAA  CAA  OAQ  CAU  -60.79  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
 L8H  plan-1  N    0.020
 L8H  plan-1  CAF  0.020
 L8H  plan-1  CAG  0.020
 L8H  plan-1  CAH  0.020
 L8H  plan-1  CAI  0.020
 L8H  plan-1  CAJ  0.020
 L8H  plan-1  CAK  0.020
 L8H  plan-1  OAQ  0.020
 L8H  plan-1  CAT  0.020
 L8H  plan-1  CAU  0.020
 L8H  plan-1  CAV  0.020
 L8H  plan-1  CAW  0.020
 L8H  plan-1  HAF  0.020
 L8H  plan-1  HAG  0.020
 L8H  plan-1  HAH  0.020
 L8H  plan-1  HAI  0.020
 L8H  plan-1  HAJ  0.020
 L8H  plan-1  HAK  0.020
 L8H  plan-2  N    0.020
 L8H  plan-2  CAT  0.020
 L8H  plan-2  HN   0.020
 L8H  plan-2  H11  0.020

