# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Jul 22 09:38:24 2021
#   Inital geometry file: a 68 line input string
#   Ligand name: 2-hydroxy-6-methoxynaphthalene-1-carbaldehyde
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COc1ccc2c(ccc(O)c2C=O)c1
#
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
 QMA  QMA  2-hydroxy-6-methoxynaphthalene-1-carbaldehyde  ligand  25  15  .  2022-03-23  2022-03-23
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_QMA
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
 QMA  C4   C  CR16  0  -0.292  28.5529  16.3388  10.3283
 QMA  C5   C  CR16  0  -0.338  29.7521  15.7301  10.5142
 QMA  C6   C  CR6   0   0.333  30.8574  16.4639  11.0026
 QMA  C7   C  CR16  0  -0.322  29.2112  19.8337  11.3810
 QMA  C8   C  CR16  0  -0.311  27.9747  20.3882  11.1900
 QMA  C10  C  CR16  0  -0.451  27.0960  18.2964  10.4252
 QMA  C1   C  CR6   0  -0.160  30.7422  17.8266  11.2836
 QMA  C2   C  CR66  0   0.106  29.4624  18.4675  11.1037
 QMA  C3   C  CR66  0   0.098  28.3670  17.7132  10.6207
 QMA  C9   C  CR6   0   0.381  26.8931  19.6249  10.7059
 QMA  O1   O  OH1   0  -0.606  31.9628  15.7232  11.1454
 QMA  C11  C  C1    0   0.124  31.9353  18.5463  11.7167
 QMA  O2   O  O     0  -0.397  32.0198  19.7203  12.0130
 QMA  O3   O  O2    0  -0.470  25.7296  20.2825  10.5582
 QMA  C12  C  CH3   0  -0.439  24.6163  19.5657  10.0627
 QMA  H1   H  HCR6  0   0.271  27.7130  15.7647   9.9561
 QMA  H2   H  HCR6  0   0.281  29.8812  14.6775  10.2988
 QMA  H3   H  HCR6  0   0.269  29.9993  20.4652  11.7541
 QMA  H4   H  HCR6  0   0.269  27.8176  21.4363  11.4143
 QMA  H5   H  HCR6  0   0.282  26.3006  17.6641  10.0522
 QMA  H6   H  HOH1  0   0.484  32.6818  16.1809  11.5922
 QMA  H7   H  H     0   0.167  32.8619  17.9475  11.7609
 QMA  H8   H  HCH3  0   0.262  23.7903  20.2703  10.0125
 QMA  H9   H  HCH3  0   0.229  24.8017  19.1671   9.0619
 QMA  H10  H  HCH3  0   0.229  24.3351  18.7408  10.7227

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
 QMA  C12  O3   single    1.414  0.020  1.414
 QMA  C4   C5   aromatic  1.358  0.020  1.358
 QMA  C4   C3   aromatic  1.417  0.020  1.417
 QMA  C10  C3   aromatic  1.412  0.020  1.412
 QMA  C10  C9   aromatic  1.373  0.020  1.373
 QMA  C5   C6   aromatic  1.414  0.020  1.414
 QMA  O3   C9   single    1.345  0.020  1.345
 QMA  C3   C2   aromatic  1.415  0.020  1.415
 QMA  C9   C8   aromatic  1.410  0.020  1.410
 QMA  C6   O1   single    1.338  0.020  1.338
 QMA  C6   C1   aromatic  1.396  0.020  1.396
 QMA  C2   C1   aromatic  1.443  0.020  1.443
 QMA  C2   C7   aromatic  1.417  0.020  1.417
 QMA  C8   C7   aromatic  1.369  0.020  1.369
 QMA  C1   C11  single    1.459  0.020  1.459
 QMA  C11  O2   double    1.214  0.020  1.214
 QMA  C4   H1   single    0.930  0.020  1.080
 QMA  C5   H2   single    0.930  0.020  1.080
 QMA  C7   H3   single    0.930  0.020  1.080
 QMA  C8   H4   single    0.930  0.020  1.080
 QMA  C10  H5   single    0.930  0.020  1.080
 QMA  O1   H6   single    0.850  0.020  0.980
 QMA  C11  H7   single    0.930  0.020  1.080
 QMA  C12  H8   single    0.970  0.020  1.090
 QMA  C12  H9   single    0.970  0.020  1.090
 QMA  C12  H10  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
 QMA  H1   C4   C3   118.89  3.000
 QMA  H1   C4   C5   119.62  3.000
 QMA  C3   C4   C5   121.49  3.000
 QMA  H2   C5   C6   118.71  3.000
 QMA  H2   C5   C4   120.95  3.000
 QMA  C6   C5   C4   120.34  3.000
 QMA  O1   C6   C1   125.94  3.000
 QMA  C1   C6   C5   120.77  3.000
 QMA  O1   C6   C5   113.29  3.000
 QMA  H3   C7   C2   120.25  3.000
 QMA  H3   C7   C8   118.17  3.000
 QMA  C2   C7   C8   121.58  3.000
 QMA  H4   C8   C9   118.93  3.000
 QMA  H4   C8   C7   119.62  3.000
 QMA  C9   C8   C7   121.45  3.000
 QMA  H5   C10  C9   121.81  3.000
 QMA  H5   C10  C3   117.89  3.000
 QMA  C9   C10  C3   120.30  3.000
 QMA  C11  C1   C2   122.91  3.000
 QMA  C11  C1   C6   118.28  3.000
 QMA  C2   C1   C6   118.80  3.000
 QMA  C3   C2   C1   119.51  3.000
 QMA  C1   C2   C7   124.15  3.000
 QMA  C3   C2   C7   116.34  3.000
 QMA  C2   C3   C10  121.59  3.000
 QMA  C2   C3   C4   119.07  3.000
 QMA  C10  C3   C4   119.34  3.000
 QMA  O3   C9   C10  125.36  3.000
 QMA  O3   C9   C8   115.90  3.000
 QMA  C10  C9   C8   118.74  3.000
 QMA  H6   O1   C6   113.79  3.000
 QMA  H7   C11  O2   117.15  3.000
 QMA  H7   C11  C1   115.51  3.000
 QMA  O2   C11  C1   127.33  3.000
 QMA  C12  O3   C9   118.16  3.000
 QMA  H10  C12  H9   108.73  3.000
 QMA  H10  C12  H8   108.76  3.000
 QMA  H9   C12  H8   108.84  3.000
 QMA  H10  C12  O3   111.94  3.000
 QMA  H9   C12  O3   111.85  3.000
 QMA  H8   C12  O3   106.62  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
 QMA  CONST_01  C1   C6   C5   C4      0.00   0.0  0
 QMA  CONST_02  C9   C10  C3   C4    180.00   0.0  0
 QMA  CONST_03  C1   C2   C3   C4      0.00   0.0  0
 QMA  CONST_04  C7   C2   C3   C4    180.00   0.0  0
 QMA  CONST_05  C10  C3   C4   C5    180.00   0.0  0
 QMA  CONST_06  C2   C3   C4   C5      0.00   0.0  0
 QMA  CONST_07  C2   C1   C6   C5      0.00   0.0  0
 QMA  CONST_08  C3   C4   C5   C6      0.00   0.0  0
 QMA  CONST_09  C3   C2   C1   C6      0.00   0.0  0
 QMA  CONST_10  C7   C2   C1   C6    180.00   0.0  0
 QMA  CONST_11  C10  C3   C2   C7      0.00   0.0  0
 QMA  CONST_12  C10  C9   C8   C7      0.00   0.0  0
 QMA  CONST_13  C3   C10  C9   C8      0.00   0.0  0
 QMA  CONST_14  C3   C2   C7   C8      0.00   0.0  0
 QMA  CONST_15  C1   C2   C7   C8    180.00   0.0  0
 QMA  CONST_16  C1   C2   C3   C10   180.00   0.0  0
 QMA  CONST_17  C9   C10  C3   C2      0.00   0.0  0
 QMA  CONST_18  C9   C8   C7   C2      0.00   0.0  0
 QMA  CONST_19  O1   C6   C5   C4    180.00   0.0  0
 QMA  CONST_20  C11  C1   C6   C5    180.00   0.0  0
 QMA  CONST_21  C11  C1   C2   C7      0.00   0.0  0
 QMA  CONST_22  O3   C9   C8   C7    180.00   0.0  0
 QMA  CONST_23  O1   C6   C1   C2    180.00   0.0  0
 QMA  CONST_24  O3   C9   C10  C3    180.00   0.0  0
 QMA  CONST_25  C11  C1   C2   C3    180.00   0.0  0
 QMA  CONST_26  H5   C10  C3   C4      0.00   0.0  0
 QMA  CONST_27  H1   C4   C5   C6    180.00   0.0  0
 QMA  CONST_28  H4   C8   C9   C10   180.00   0.0  0
 QMA  CONST_29  H2   C5   C6   C1    180.00   0.0  0
 QMA  CONST_30  H3   C7   C2   C1      0.00   0.0  0
 QMA  Var_01    O2   C11  C1   C6   -179.29  30.0  2
 QMA  Var_02    H8   C12  O3   C9   -179.59  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
 QMA  plan-1  C4   0.020
 QMA  plan-1  C5   0.020
 QMA  plan-1  C6   0.020
 QMA  plan-1  C7   0.020
 QMA  plan-1  C8   0.020
 QMA  plan-1  C10  0.020
 QMA  plan-1  C1   0.020
 QMA  plan-1  C2   0.020
 QMA  plan-1  C3   0.020
 QMA  plan-1  C9   0.020
 QMA  plan-1  O1   0.020
 QMA  plan-1  C11  0.020
 QMA  plan-1  O3   0.020
 QMA  plan-1  H1   0.020
 QMA  plan-1  H2   0.020
 QMA  plan-1  H3   0.020
 QMA  plan-1  H4   0.020
 QMA  plan-1  H5   0.020
 QMA  plan-2  C1   0.020
 QMA  plan-2  C11  0.020
 QMA  plan-2  O2   0.020
 QMA  plan-2  H7   0.020

