# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Apr 14 16:17:07 2020
#   Inital geometry file: a 71 line input string
#   Ligand name: 2-ethyl-7-methoxy-naphthalene
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCc1ccc2ccc(OC)cc2c1
#
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
 AHW  AHW  2-ethyl-7-methoxy-naphthalene  ligand  28  14  .  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_AHW
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
 AHW  C1   C  CH3   0  -0.656  -4.5257  -1.0144  -0.8881
 AHW  C10  C  CR16  0  -0.310  -2.4123   1.2166   0.1097
 AHW  C7   C  CH2   0  -0.503  -3.8041  -0.8647   0.4501
 AHW  C9   C  CR6   0   0.133  -2.4701  -0.1877   0.3062
 AHW  C11  C  CR16  0  -0.291  -1.2163   1.8550  -0.0531
 AHW  C12  C  CR66  0   0.074  -0.0006   1.1308  -0.0325
 AHW  C13  C  CR66  0   0.166  -0.0414  -0.2739   0.1622
 AHW  C14  C  CR16  0  -0.399  -1.3014  -0.9023   0.3279
 AHW  C15  C  CR16  0  -0.436   1.1629  -1.0038   0.1891
 AHW  C16  C  CR6   0   0.394   2.3758  -0.3721   0.0300
 AHW  C17  C  CR16  0  -0.382   2.4187   1.0282  -0.1682
 AHW  C20  C  CR16  0  -0.293   1.2550   1.7503  -0.1950
 AHW  C22  C  CH3   0  -0.438   4.7465  -0.5430  -0.0850
 AHW  O21  O  O2    0  -0.473   3.4777  -1.1463   0.0759
 AHW  H1   H  HCH3  0   0.232  -5.4892  -1.5076  -0.7552
 AHW  H2   H  HCH3  0   0.226  -4.7111  -0.0437  -1.3500
 AHW  H3   H  HCH3  0   0.226  -3.9362  -1.6090  -1.5869
 AHW  H4   H  HCR6  0   0.247  -3.3325   1.7891   0.0946
 AHW  H5   H  HCH2  0   0.239  -4.4332  -0.2890   1.1342
 AHW  H6   H  HCH2  0   0.240  -3.6687  -1.8490   0.9033
 AHW  H7   H  HCR6  0   0.251  -1.1848   2.9289  -0.1945
 AHW  H8   H  HCR6  0   0.241  -1.3306  -1.9767   0.4754
 AHW  H9   H  HCR6  0   0.255   1.1319  -2.0770   0.3381
 AHW  H10  H  HCR6  0   0.281   3.3593   1.5448  -0.3013
 AHW  H11  H  HCR6  0   0.259   1.2992   2.8226  -0.3432
 AHW  H12  H  HCH3  0   0.260   5.4792  -1.3417  -0.0019
 AHW  H13  H  HCH3  0   0.229   4.8542  -0.0685  -1.0637
 AHW  H14  H  HCH3  0   0.229   4.9503   0.1992   0.6908

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
 AHW  C17  C20  aromatic  1.370  0.020  1.370
 AHW  C17  C16  aromatic  1.415  0.020  1.415
 AHW  C22  O21  single    1.414  0.020  1.414
 AHW  C20  C12  aromatic  1.409  0.020  1.409
 AHW  O21  C16  single    1.348  0.020  1.348
 AHW  C16  C15  aromatic  1.377  0.020  1.377
 AHW  C12  C11  aromatic  1.415  0.020  1.415
 AHW  C12  C13  aromatic  1.419  0.020  1.419
 AHW  C11  C10  aromatic  1.365  0.020  1.365
 AHW  C15  C13  aromatic  1.408  0.020  1.408
 AHW  C13  C14  aromatic  1.418  0.020  1.418
 AHW  C10  C9   aromatic  1.419  0.020  1.419
 AHW  C14  C9   aromatic  1.370  0.020  1.370
 AHW  C9   C7   single    1.503  0.020  1.503
 AHW  C7   C1   single    1.528  0.020  1.528
 AHW  C1   H1   single    0.970  0.020  1.090
 AHW  C1   H2   single    0.970  0.020  1.090
 AHW  C1   H3   single    0.970  0.020  1.090
 AHW  C10  H4   single    0.930  0.020  1.080
 AHW  C7   H5   single    0.970  0.020  1.090
 AHW  C7   H6   single    0.970  0.020  1.090
 AHW  C11  H7   single    0.930  0.020  1.080
 AHW  C14  H8   single    0.930  0.020  1.080
 AHW  C15  H9   single    0.930  0.020  1.080
 AHW  C17  H10  single    0.930  0.020  1.080
 AHW  C20  H11  single    0.930  0.020  1.080
 AHW  C22  H12  single    0.970  0.020  1.090
 AHW  C22  H13  single    0.970  0.020  1.090
 AHW  C22  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
 AHW  H3   C1   H2   107.80  3.000
 AHW  H3   C1   H1   108.01  3.000
 AHW  H2   C1   H1   107.69  3.000
 AHW  H3   C1   C7   111.06  3.000
 AHW  H2   C1   C7   111.35  3.000
 AHW  H1   C1   C7   110.78  3.000
 AHW  H4   C10  C11  119.67  3.000
 AHW  H4   C10  C9   119.34  3.000
 AHW  C11  C10  C9   120.99  3.000
 AHW  H6   C7   H5   106.64  3.000
 AHW  H6   C7   C9   109.62  3.000
 AHW  H5   C7   C9   109.48  3.000
 AHW  H6   C7   C1   109.49  3.000
 AHW  H5   C7   C1   109.14  3.000
 AHW  C9   C7   C1   112.30  3.000
 AHW  C14  C9   C7   121.38  3.000
 AHW  C7   C9   C10  119.68  3.000
 AHW  C14  C9   C10  118.92  3.000
 AHW  H7   C11  C12  118.95  3.000
 AHW  H7   C11  C10  120.29  3.000
 AHW  C12  C11  C10  120.76  3.000
 AHW  C20  C12  C13  118.47  3.000
 AHW  C13  C12  C11  118.94  3.000
 AHW  C20  C12  C11  122.59  3.000
 AHW  C15  C13  C14  121.87  3.000
 AHW  C14  C13  C12  118.71  3.000
 AHW  C15  C13  C12  119.42  3.000
 AHW  H8   C14  C13  118.60  3.000
 AHW  H8   C14  C9   119.72  3.000
 AHW  C13  C14  C9   121.68  3.000
 AHW  H9   C15  C16  119.69  3.000
 AHW  H9   C15  C13  119.43  3.000
 AHW  C16  C15  C13  120.88  3.000
 AHW  O21  C16  C17  123.28  3.000
 AHW  O21  C16  C15  116.92  3.000
 AHW  C17  C16  C15  119.80  3.000
 AHW  H10  C17  C20  119.00  3.000
 AHW  H10  C17  C16  121.09  3.000
 AHW  C20  C17  C16  119.92  3.000
 AHW  H11  C20  C17  119.32  3.000
 AHW  H11  C20  C12  119.16  3.000
 AHW  C17  C20  C12  121.52  3.000
 AHW  H14  C22  H13  108.81  3.000
 AHW  H14  C22  H12  108.60  3.000
 AHW  H13  C22  H12  108.72  3.000
 AHW  H14  C22  O21  112.11  3.000
 AHW  H13  C22  O21  112.06  3.000
 AHW  H12  C22  O21  106.42  3.000
 AHW  C22  O21  C16  118.99  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
 AHW  CONST_01  C20  C12  C11  C10   180.00   0.0  0
 AHW  CONST_02  C13  C12  C11  C10     0.00   0.0  0
 AHW  CONST_03  C13  C14  C9   C10     0.00   0.0  0
 AHW  CONST_04  C12  C11  C10  C9      0.00   0.0  0
 AHW  CONST_05  C12  C13  C14  C9      0.00   0.0  0
 AHW  CONST_06  C15  C13  C14  C9    180.00   0.0  0
 AHW  CONST_07  C17  C20  C12  C11   180.00   0.0  0
 AHW  CONST_08  C15  C13  C12  C11   180.00   0.0  0
 AHW  CONST_09  C14  C13  C12  C11     0.00   0.0  0
 AHW  CONST_10  C14  C9   C10  C11     0.00   0.0  0
 AHW  CONST_11  C16  C17  C20  C12     0.00   0.0  0
 AHW  CONST_12  C16  C15  C13  C12     0.00   0.0  0
 AHW  CONST_13  C17  C20  C12  C13     0.00   0.0  0
 AHW  CONST_14  C17  C16  C15  C13     0.00   0.0  0
 AHW  CONST_15  C20  C12  C13  C14   180.00   0.0  0
 AHW  CONST_16  C16  C15  C13  C14   180.00   0.0  0
 AHW  CONST_17  C20  C17  C16  C15     0.00   0.0  0
 AHW  CONST_18  C20  C12  C13  C15     0.00   0.0  0
 AHW  CONST_19  C11  C10  C9   C7    180.00   0.0  0
 AHW  CONST_20  C13  C14  C9   C7    180.00   0.0  0
 AHW  CONST_21  O21  C16  C15  C13   180.00   0.0  0
 AHW  CONST_22  O21  C16  C17  C20   180.00   0.0  0
 AHW  CONST_23  H8   C14  C9   C10   180.00   0.0  0
 AHW  CONST_24  H7   C11  C10  C9    180.00   0.0  0
 AHW  CONST_25  H11  C20  C12  C11     0.00   0.0  0
 AHW  CONST_26  H10  C17  C20  C12   180.00   0.0  0
 AHW  CONST_27  H4   C10  C11  C12   180.00   0.0  0
 AHW  CONST_28  H9   C15  C13  C12   180.00   0.0  0
 AHW  Var_01    C10  C9   C7   C1     76.11  30.0  2
 AHW  Var_02    H1   C1   C7   C9   -179.99  30.0  3
 AHW  Var_03    H12  C22  O21  C16   179.35  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
 AHW  plan-1  C10  0.020
 AHW  plan-1  C7   0.020
 AHW  plan-1  C9   0.020
 AHW  plan-1  C11  0.020
 AHW  plan-1  C12  0.020
 AHW  plan-1  C13  0.020
 AHW  plan-1  C14  0.020
 AHW  plan-1  C15  0.020
 AHW  plan-1  C16  0.020
 AHW  plan-1  C17  0.020
 AHW  plan-1  C20  0.020
 AHW  plan-1  O21  0.020
 AHW  plan-1  H4   0.020
 AHW  plan-1  H7   0.020
 AHW  plan-1  H8   0.020
 AHW  plan-1  H9   0.020
 AHW  plan-1  H10  0.020
 AHW  plan-1  H11  0.020

