# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat May 23 22:51:36 2020
#   Inital geometry file: a 74 line input string
#   Ligand name: (6-methoxynaphthalen-2-yl)acetic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COc1ccc2cc(CC(O)=O)ccc2c1
#
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
 PWY  PWY  '(6-methoxynaphthalen-2-yl)acetic acid'  ligand  28  16  .  2021-08-20  2021-08-20  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_PWY
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
 PWY  C10  C  CR16  0  -0.311   0.0884  -1.8094  -0.0388
 PWY  C11  C  CH2   0  -0.690   3.2747   0.0331   0.8499
 PWY  O1   O  O     0  -0.434   3.6483   0.1072  -1.5327
 PWY  C12  C  C     0   0.557   4.0812   0.2067  -0.4137
 PWY  O2   O  OH1   0  -0.593   5.3507   0.4878  -0.1419
 PWY  C8   C  CR6   0   0.140   1.8257  -0.2355   0.5808
 PWY  C9   C  CR16  0  -0.287   1.4021  -1.5366   0.2139
 PWY  C3   C  CR66  0   0.127  -0.8942  -0.7914   0.0536
 PWY  C2   C  CR16  0  -0.429  -2.2556  -1.0411  -0.2034
 PWY  C7   C  CR16  0  -0.368   0.8921   0.7599   0.6787
 PWY  C4   C  CR66  0   0.116  -0.4768   0.5141   0.4189
 PWY  C5   C  CR16  0  -0.298  -1.4534   1.5277   0.5083
 PWY  C6   C  CR16  0  -0.377  -2.7743   1.2727   0.2521
 PWY  C1   C  CR6   0   0.393  -3.1871  -0.0318  -0.1083
 PWY  O    O  O2    0  -0.473  -4.4674  -0.3567  -0.3712
 PWY  C    C  CH3   0  -0.439  -5.4583   0.6508  -0.3144
 PWY  H1   H  HCR6  0   0.252  -0.2169  -2.8120  -0.3128
 PWY  H2   H  HCH2  0   0.303   3.7252  -0.7803   1.4274
 PWY  H3   H  HCH2  0   0.304   3.3968   0.9314   1.4605
 PWY  H4   H  HOH1  0   0.481   5.8495   0.6012  -0.9648
 PWY  H5   H  HCR6  0   0.253   2.1360  -2.3304   0.1430
 PWY  H6   H  HCR6  0   0.258  -2.5724  -2.0398  -0.4809
 PWY  H7   H  HCR6  0   0.251   1.1945   1.7624   0.9621
 PWY  H8   H  HCR6  0   0.261  -1.1493   2.5301   0.7841
 PWY  H9   H  HCR6  0   0.283  -3.4882   2.0811   0.3292
 PWY  H10  H  HCH3  0   0.229  -5.5434   1.0883   0.6835
 PWY  H11  H  HCH3  0   0.230  -5.2721   1.4504  -1.0359
 PWY  H12  H  HCH3  0   0.261  -6.4003   0.1685  -0.5634

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
 PWY  C5   C6   aromatic  1.369  0.020  1.369
 PWY  C5   C4   aromatic  1.410  0.020  1.410
 PWY  C6   C1   aromatic  1.415  0.020  1.415
 PWY  O1   C12  double    1.204  0.020  1.204
 PWY  O    C1   single    1.347  0.020  1.347
 PWY  O    C    single    1.414  0.020  1.414
 PWY  C4   C7   aromatic  1.415  0.020  1.415
 PWY  C4   C3   aromatic  1.418  0.020  1.418
 PWY  C7   C8   aromatic  1.368  0.020  1.368
 PWY  C1   C2   aromatic  1.377  0.020  1.377
 PWY  C12  O2   single    1.328  0.020  1.328
 PWY  C12  C11  single    1.509  0.020  1.509
 PWY  C8   C11  single    1.498  0.020  1.498
 PWY  C8   C9   aromatic  1.417  0.020  1.417
 PWY  C3   C2   aromatic  1.408  0.020  1.408
 PWY  C3   C10  aromatic  1.418  0.020  1.418
 PWY  C9   C10  aromatic  1.365  0.020  1.365
 PWY  C10  H1   single    0.930  0.020  1.080
 PWY  C11  H2   single    0.970  0.020  1.090
 PWY  C11  H3   single    0.970  0.020  1.090
 PWY  O2   H4   single    0.850  0.020  0.980
 PWY  C9   H5   single    0.930  0.020  1.080
 PWY  C2   H6   single    0.930  0.020  1.080
 PWY  C7   H7   single    0.930  0.020  1.080
 PWY  C5   H8   single    0.930  0.020  1.080
 PWY  C6   H9   single    0.930  0.020  1.080
 PWY  C    H10  single    0.970  0.020  1.090
 PWY  C    H11  single    0.970  0.020  1.090
 PWY  C    H12  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
 PWY  H1   C10  C3   119.06  3.000
 PWY  H1   C10  C9   120.19  3.000
 PWY  C3   C10  C9   120.75  3.000
 PWY  H3   C11  H2   105.66  3.000
 PWY  H3   C11  C8   110.84  3.000
 PWY  H2   C11  C8   111.07  3.000
 PWY  H3   C11  C12  108.28  3.000
 PWY  H2   C11  C12  107.90  3.000
 PWY  C8   C11  C12  112.78  3.000
 PWY  O2   C12  O1   123.46  3.000
 PWY  O2   C12  C11  111.33  3.000
 PWY  O1   C12  C11  125.21  3.000
 PWY  H4   O2   C12  110.05  3.000
 PWY  C7   C8   C9   118.86  3.000
 PWY  C9   C8   C11  120.03  3.000
 PWY  C7   C8   C11  121.11  3.000
 PWY  H5   C9   C8   119.16  3.000
 PWY  H5   C9   C10  119.56  3.000
 PWY  C8   C9   C10  121.28  3.000
 PWY  C4   C3   C2   119.66  3.000
 PWY  C2   C3   C10  122.07  3.000
 PWY  C4   C3   C10  118.27  3.000
 PWY  H6   C2   C1   119.70  3.000
 PWY  H6   C2   C3   119.53  3.000
 PWY  C1   C2   C3   120.77  3.000
 PWY  H7   C7   C4   118.57  3.000
 PWY  H7   C7   C8   120.06  3.000
 PWY  C4   C7   C8   121.37  3.000
 PWY  C5   C4   C7   122.24  3.000
 PWY  C7   C4   C3   119.47  3.000
 PWY  C5   C4   C3   118.30  3.000
 PWY  H8   C5   C6   119.38  3.000
 PWY  H8   C5   C4   119.14  3.000
 PWY  C6   C5   C4   121.48  3.000
 PWY  H9   C6   C1   120.99  3.000
 PWY  H9   C6   C5   118.97  3.000
 PWY  C1   C6   C5   120.04  3.000
 PWY  O    C1   C6   123.33  3.000
 PWY  O    C1   C2   116.93  3.000
 PWY  C6   C1   C2   119.75  3.000
 PWY  C    O    C1   119.10  3.000
 PWY  H12  C    H11  108.72  3.000
 PWY  H12  C    H10  108.62  3.000
 PWY  H11  C    H10  108.86  3.000
 PWY  H12  C    O    106.37  3.000
 PWY  H11  C    O    112.04  3.000
 PWY  H10  C    O    112.11  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
 PWY  CONST_01  C5   C4   C3   C10   180.00   0.0  0
 PWY  CONST_02  C7   C4   C3   C10     0.00   0.0  0
 PWY  CONST_03  C1   C2   C3   C10   180.00   0.0  0
 PWY  CONST_04  C7   C8   C9   C10     0.00   0.0  0
 PWY  CONST_05  C5   C4   C7   C8    180.00   0.0  0
 PWY  CONST_06  C3   C4   C7   C8      0.00   0.0  0
 PWY  CONST_07  C3   C10  C9   C8      0.00   0.0  0
 PWY  CONST_08  C4   C7   C8   C9      0.00   0.0  0
 PWY  CONST_09  C4   C3   C10  C9      0.00   0.0  0
 PWY  CONST_10  C2   C3   C10  C9    180.00   0.0  0
 PWY  CONST_11  C6   C5   C4   C3      0.00   0.0  0
 PWY  CONST_12  C6   C1   C2   C3      0.00   0.0  0
 PWY  CONST_13  C5   C6   C1   C2      0.00   0.0  0
 PWY  CONST_14  C5   C4   C3   C2      0.00   0.0  0
 PWY  CONST_15  C7   C4   C3   C2    180.00   0.0  0
 PWY  CONST_16  C6   C5   C4   C7    180.00   0.0  0
 PWY  CONST_17  C1   C6   C5   C4      0.00   0.0  0
 PWY  CONST_18  C1   C2   C3   C4      0.00   0.0  0
 PWY  CONST_19  C11  C8   C9   C10   180.00   0.0  0
 PWY  CONST_20  C4   C7   C8   C11   180.00   0.0  0
 PWY  CONST_21  O    C1   C2   C3    180.00   0.0  0
 PWY  CONST_22  O    C1   C6   C5    180.00   0.0  0
 PWY  CONST_23  H6   C2   C3   C10     0.00   0.0  0
 PWY  CONST_24  H1   C10  C9   C8    180.00   0.0  0
 PWY  CONST_25  H7   C7   C8   C9    180.00   0.0  0
 PWY  CONST_26  H8   C5   C4   C3    180.00   0.0  0
 PWY  CONST_27  H5   C9   C10  C3    180.00   0.0  0
 PWY  CONST_28  H9   C6   C1   C2    180.00   0.0  0
 PWY  CONST_29  H4   O2   C12  C11   180.00   0.0  0
 PWY  Var_01    C7   C8   C11  C12  -100.28  30.0  2
 PWY  Var_02    C8   C11  C12  O1     -2.11  30.0  3
 PWY  Var_03    H10  C    O    C1    -61.70  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
 PWY  plan-1  C10  0.020
 PWY  plan-1  C11  0.020
 PWY  plan-1  C8   0.020
 PWY  plan-1  C9   0.020
 PWY  plan-1  C3   0.020
 PWY  plan-1  C2   0.020
 PWY  plan-1  C7   0.020
 PWY  plan-1  C4   0.020
 PWY  plan-1  C5   0.020
 PWY  plan-1  C6   0.020
 PWY  plan-1  C1   0.020
 PWY  plan-1  O    0.020
 PWY  plan-1  H1   0.020
 PWY  plan-1  H5   0.020
 PWY  plan-1  H6   0.020
 PWY  plan-1  H7   0.020
 PWY  plan-1  H8   0.020
 PWY  plan-1  H9   0.020
 PWY  plan-2  C11  0.020
 PWY  plan-2  O1   0.020
 PWY  plan-2  C12  0.020
 PWY  plan-2  O2   0.020
 PWY  plan-2  H4   0.020

