# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat May  2 23:20:10 2020
#   Inital geometry file: a 75 line input string
#   Ligand name: 1-[(dimethylamino)methyl]naphthalen-2-ol
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CN(C)Cc1c(O)ccc2ccccc12
#
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
 FXH  FXH  1-[(dimethylamino)methyl]naphthalen-2-ol  ligand  30  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 PERFECT
;

data_comp_FXH
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
 FXH  C10   C  CR16  0  -0.383   0.4743  -2.5648   0.1783
 FXH  C13   C  CH3   0  -0.520  -3.1281   2.2676   0.1155
 FXH  C15   C  CR16  0  -0.273   3.2947   1.3125  -0.4109
 FXH  C03   C  CR6   0  -0.022  -0.5047  -0.3599   0.5024
 FXH  C04   C  CH2   0  -0.380  -1.6689   0.5282   0.8515
 FXH  C05   C  CR66  0   0.111   0.7594   0.2145   0.1846
 FXH  C06   C  CR66  0   0.076   1.8689  -0.6198  -0.1177
 FXH  C07   C  CR6   0   0.320  -0.6288  -1.7330   0.4864
 FXH  C08   C  CR16  0  -0.312   1.6891  -2.0211  -0.1130
 FXH  C09   C  CR16  0  -0.330   0.9672   1.6175   0.1655
 FXH  C11   C  CR16  0  -0.306   3.1264  -0.0447  -0.4127
 FXH  C12   C  CH3   0  -0.514  -2.7852   0.3604  -1.2767
 FXH  C14   C  CR16  0  -0.250   2.1980   2.1473  -0.1172
 FXH  N02   N  NT    0  -0.395  -2.1923   1.2468  -0.3004
 FXH  O01   O  OH1   0  -0.627  -1.8262  -2.2875   0.7664
 FXH  H101  H  HCR6  0   0.272   0.3470  -3.6417   0.1769
 FXH  H131  H  HCH3  0   0.231  -2.6366   2.9763   0.7845
 FXH  H132  H  HCH3  0   0.233  -3.4853   2.8221  -0.7538
 FXH  H133  H  HCH3  0   0.190  -4.0104   1.8678   0.6409
 FXH  H151  H  HCR6  0   0.253   4.2600   1.7460  -0.6366
 FXH  H041  H  HCH2  0   0.233  -2.4556  -0.0523   1.3545
 FXH  H042  H  HCH2  0   0.243  -1.3383   1.2731   1.5819
 FXH  H081  H  HCR6  0   0.260   2.5295  -2.6646  -0.3433
 FXH  H091  H  HCR6  0   0.252   0.1405   2.2850   0.3631
 FXH  H111  H  HCR6  0   0.253   3.9584  -0.7010  -0.6398
 FXH  H122  H  HCH3  0   0.188  -3.6526  -0.1967  -0.8879
 FXH  H123  H  HCH3  0   0.230  -3.1217   0.9373  -2.1394
 FXH  H121  H  HCH3  0   0.236  -2.0531  -0.3653  -1.6321
 FXH  H141  H  HCR6  0   0.254   2.3290   3.2220  -0.1209
 FXH  H011  H  HOH1  0   0.476  -1.7705  -3.2477   0.7142

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
 FXH  O01  C07   single    1.349  0.020  1.349
 FXH  C10  C07   aromatic  1.415  0.020  1.415
 FXH  C10  C08   aromatic  1.362  0.020  1.362
 FXH  C07  C03   aromatic  1.379  0.020  1.379
 FXH  C08  C06   aromatic  1.413  0.020  1.413
 FXH  C03  C04   single    1.505  0.020  1.505
 FXH  C03  C05   aromatic  1.424  0.020  1.424
 FXH  C06  C05   aromatic  1.421  0.020  1.421
 FXH  C06  C11   aromatic  1.414  0.020  1.414
 FXH  C04  N02   single    1.455  0.020  1.455
 FXH  C05  C09   aromatic  1.418  0.020  1.418
 FXH  C11  C15   aromatic  1.368  0.020  1.368
 FXH  C12  N02   single    1.446  0.020  1.446
 FXH  N02  C13   single    1.446  0.020  1.446
 FXH  C09  C14   aromatic  1.369  0.020  1.369
 FXH  C15  C14   aromatic  1.409  0.020  1.409
 FXH  C10  H101  single    0.930  0.020  1.080
 FXH  C13  H131  single    0.970  0.020  1.090
 FXH  C13  H132  single    0.970  0.020  1.090
 FXH  C13  H133  single    0.970  0.020  1.090
 FXH  C15  H151  single    0.930  0.020  1.080
 FXH  C04  H041  single    0.970  0.020  1.090
 FXH  C04  H042  single    0.970  0.020  1.090
 FXH  C08  H081  single    0.930  0.020  1.080
 FXH  C09  H091  single    0.930  0.020  1.080
 FXH  C11  H111  single    0.930  0.020  1.080
 FXH  C12  H122  single    0.970  0.020  1.090
 FXH  C12  H123  single    0.970  0.020  1.090
 FXH  C12  H121  single    0.970  0.020  1.090
 FXH  C14  H141  single    0.930  0.020  1.080
 FXH  O01  H011  single    0.850  0.020  0.980

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
 FXH  H101  C10  C08   120.05  3.000
 FXH  H101  C10  C07   119.49  3.000
 FXH  C08   C10  C07   120.46  3.000
 FXH  H133  C13  H132  107.58  3.000
 FXH  H133  C13  H131  107.69  3.000
 FXH  H132  C13  H131  107.80  3.000
 FXH  H133  C13  N02   113.53  3.000
 FXH  H132  C13  N02   109.97  3.000
 FXH  H131  C13  N02   110.08  3.000
 FXH  H151  C15  C14   120.03  3.000
 FXH  H151  C15  C11   120.47  3.000
 FXH  C14   C15  C11   119.50  3.000
 FXH  C07   C03  C05   118.61  3.000
 FXH  C05   C03  C04   120.01  3.000
 FXH  C07   C03  C04   121.37  3.000
 FXH  H042  C04  H041  105.68  3.000
 FXH  H042  C04  N02   107.51  3.000
 FXH  H041  C04  N02   111.44  3.000
 FXH  H042  C04  C03   108.83  3.000
 FXH  H041  C04  C03   110.37  3.000
 FXH  N02   C04  C03   112.70  3.000
 FXH  C09   C05  C06   117.61  3.000
 FXH  C09   C05  C03   122.14  3.000
 FXH  C06   C05  C03   120.25  3.000
 FXH  C11   C06  C08   121.15  3.000
 FXH  C11   C06  C05   120.01  3.000
 FXH  C08   C06  C05   118.84  3.000
 FXH  O01   C07  C03   119.13  3.000
 FXH  C03   C07  C10   121.17  3.000
 FXH  O01   C07  C10   119.70  3.000
 FXH  H081  C08  C06   119.33  3.000
 FXH  H081  C08  C10   120.01  3.000
 FXH  C06   C08  C10   120.66  3.000
 FXH  H091  C09  C14   119.09  3.000
 FXH  H091  C09  C05   119.76  3.000
 FXH  C14   C09  C05   121.14  3.000
 FXH  H111  C11  C06   118.70  3.000
 FXH  H111  C11  C15   120.45  3.000
 FXH  C06   C11  C15   120.85  3.000
 FXH  H121  C12  H123  107.54  3.000
 FXH  H121  C12  H122  107.88  3.000
 FXH  H123  C12  H122  107.68  3.000
 FXH  H121  C12  N02   110.66  3.000
 FXH  H123  C12  N02   109.64  3.000
 FXH  H122  C12  N02   113.24  3.000
 FXH  H141  C14  C09   119.57  3.000
 FXH  H141  C14  C15   119.55  3.000
 FXH  C09   C14  C15   120.88  3.000
 FXH  C12   N02  C04   112.29  3.000
 FXH  C12   N02  C13   111.20  3.000
 FXH  C04   N02  C13   110.71  3.000
 FXH  H011  O01  C07   110.31  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
 FXH  CONST_01  C05   C03  C07  C10     0.00   0.0  0
 FXH  CONST_02  C05   C06  C08  C10     0.00   0.0  0
 FXH  CONST_03  C11   C06  C08  C10   180.00   0.0  0
 FXH  CONST_04  C08   C06  C11  C15   180.00   0.0  0
 FXH  CONST_05  C05   C06  C11  C15     0.00   0.0  0
 FXH  CONST_06  C05   C09  C14  C15     0.00   0.0  0
 FXH  CONST_07  C08   C10  C07  C03     0.00   0.0  0
 FXH  CONST_08  C08   C06  C05  C03     0.00   0.0  0
 FXH  CONST_09  C11   C06  C05  C03   180.00   0.0  0
 FXH  CONST_10  C14   C09  C05  C03   180.00   0.0  0
 FXH  CONST_11  C07   C10  C08  C06     0.00   0.0  0
 FXH  CONST_12  C07   C03  C05  C06     0.00   0.0  0
 FXH  CONST_13  C14   C09  C05  C06     0.00   0.0  0
 FXH  CONST_14  C14   C15  C11  C06     0.00   0.0  0
 FXH  CONST_15  C09   C05  C03  C07   180.00   0.0  0
 FXH  CONST_16  C09   C05  C06  C08   180.00   0.0  0
 FXH  CONST_17  C11   C06  C05  C09     0.00   0.0  0
 FXH  CONST_18  C11   C15  C14  C09     0.00   0.0  0
 FXH  CONST_19  C04   C03  C07  C10   180.00   0.0  0
 FXH  CONST_20  C06   C05  C03  C04   180.00   0.0  0
 FXH  CONST_21  C09   C05  C03  C04     0.00   0.0  0
 FXH  CONST_22  O01   C07  C03  C05   180.00   0.0  0
 FXH  CONST_23  O01   C07  C10  C08   180.00   0.0  0
 FXH  CONST_24  H091  C09  C14  C15   180.00   0.0  0
 FXH  CONST_25  H101  C10  C07  C03   180.00   0.0  0
 FXH  CONST_26  H081  C08  C06  C05   180.00   0.0  0
 FXH  CONST_27  H111  C11  C06  C05   180.00   0.0  0
 FXH  CONST_28  H141  C14  C09  C05   180.00   0.0  0
 FXH  CONST_29  H151  C15  C11  C06   180.00   0.0  0
 FXH  Var_01    N02   C04  C03  C05    71.79  30.0  2
 FXH  Var_02    C03   C04  N02  C13  -169.07  30.0  1
 FXH  Var_03    H122  C12  N02  C13   -62.41  30.0  3
 FXH  Var_04    H131  C13  N02  C04    59.35  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
 FXH  plan-1  C10   0.020
 FXH  plan-1  C15   0.020
 FXH  plan-1  C03   0.020
 FXH  plan-1  C04   0.020
 FXH  plan-1  C05   0.020
 FXH  plan-1  C06   0.020
 FXH  plan-1  C07   0.020
 FXH  plan-1  C08   0.020
 FXH  plan-1  C09   0.020
 FXH  plan-1  C11   0.020
 FXH  plan-1  C14   0.020
 FXH  plan-1  O01   0.020
 FXH  plan-1  H101  0.020
 FXH  plan-1  H151  0.020
 FXH  plan-1  H081  0.020
 FXH  plan-1  H091  0.020
 FXH  plan-1  H111  0.020
 FXH  plan-1  H141  0.020

