# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Jul 22 15:25:40 2021
#   Inital geometry file: a 76 line input string
#   Ligand name: N-(3-fluorophenyl)-2-(2-methoxyethoxy)acetamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COCCOCC(=O)Nc1cccc(F)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
 RAY  RAY  N-(3-fluorophenyl)-2-(2-methoxyethoxy)acetamide  ligand  30  16  .  2022-03-23  2022-03-23
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_RAY
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
 RAY  C4   C  C     0   0.478  30.1182  10.1262  68.5332
 RAY  C5   C  CR6   0   0.399  31.3004   9.3609  66.4887
 RAY  C6   C  CR16  0  -0.328  30.2009   9.0183  65.6993
 RAY  C7   C  CR16  0  -0.231  30.4103   8.5157  64.4223
 RAY  C8   C  CR16  0  -0.423  31.6833   8.3404  63.9013
 RAY  C9   C  CR6   0   0.537  32.7503   8.6885  64.7067
 RAY  C10  C  CR16  0  -0.508  32.5905   9.1905  65.9794
 RAY  F    F  F     0  -0.315  33.9983   8.5378  64.2363
 RAY  N    N  NH1   0  -0.741  31.2128   9.8788  67.7807
 RAY  O2   O  O     0  -0.471  28.9660   9.9198  68.1982
 RAY  C3   C  CH2   0  -0.226  30.4201  10.6885  69.9102
 RAY  O1   O  O2    0  -0.499  31.7679  11.0341  70.0255
 RAY  C2   C  CH2   0  -0.170  32.1634  11.3583  71.3402
 RAY  C1   C  CH2   0  -0.169  33.6352  11.6770  71.3523
 RAY  O    O  O2    0  -0.481  34.3703  10.5294  71.0181
 RAY  C    C  CH3   0  -0.396  35.7542  10.7652  70.9941
 RAY  H1   H  HCR6  0   0.285  29.1951   9.1409  66.0632
 RAY  H2   H  HCR6  0   0.271  29.5515   8.2553  63.8179
 RAY  H3   H  HCR6  0   0.280  31.8411   7.9491  62.9056
 RAY  H4   H  HCR6  0   0.291  33.4607   9.4468  66.5716
 RAY  H5   H  HNH1  0   0.419  32.0932  10.0996  68.2264
 RAY  H6   H  HCH2  0   0.250  29.7576  11.5486  70.0714
 RAY  H7   H  HCH2  0   0.250  30.1319   9.9226  70.6441
 RAY  H8   H  HCH2  0   0.220  31.6140  12.2339  71.7069
 RAY  H9   H  HCH2  0   0.218  31.9464  10.5269  72.0239
 RAY  H10  H  HCH2  0   0.210  33.8945  12.0401  72.3569
 RAY  H11  H  HCH2  0   0.208  33.8461  12.4996  70.6536
 RAY  H12  H  HCH3  0   0.234  36.2500   9.8366  70.7131
 RAY  H13  H  HCH3  0   0.204  36.0270  11.5375  70.2647
 RAY  H14  H  HCH3  0   0.204  36.1378  11.0783  71.9729

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
 RAY  C8   C7   aromatic  1.387  0.020  1.387
 RAY  C8   C9   aromatic  1.381  0.020  1.381
 RAY  F    C9   single    1.342  0.020  1.342
 RAY  C7   C6   aromatic  1.388  0.020  1.388
 RAY  C9   C10  aromatic  1.377  0.020  1.377
 RAY  C6   C5   aromatic  1.396  0.020  1.396
 RAY  C10  C5   aromatic  1.397  0.020  1.397
 RAY  C5   N    single    1.395  0.020  1.395
 RAY  N    C4   single    1.351  0.020  1.351
 RAY  O2   C4   double    1.217  0.020  1.217
 RAY  C4   C3   single    1.518  0.020  1.518
 RAY  C3   O1   single    1.396  0.020  1.396
 RAY  O1   C2   single    1.411  0.020  1.411
 RAY  O    C    single    1.404  0.020  1.404
 RAY  O    C1   single    1.403  0.020  1.403
 RAY  C2   C1   single    1.506  0.020  1.506
 RAY  C6   H1   single    0.930  0.020  1.080
 RAY  C7   H2   single    0.930  0.020  1.080
 RAY  C8   H3   single    0.930  0.020  1.080
 RAY  C10  H4   single    0.930  0.020  1.080
 RAY  N    H5   single    0.860  0.020  1.020
 RAY  C3   H6   single    0.970  0.020  1.090
 RAY  C3   H7   single    0.970  0.020  1.090
 RAY  C2   H8   single    0.970  0.020  1.090
 RAY  C2   H9   single    0.970  0.020  1.090
 RAY  C1   H10  single    0.970  0.020  1.090
 RAY  C1   H11  single    0.970  0.020  1.090
 RAY  C    H12  single    0.970  0.020  1.090
 RAY  C    H13  single    0.970  0.020  1.090
 RAY  C    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
 RAY  C3   C4   O2   120.04  3.000
 RAY  C3   C4   N    114.33  3.000
 RAY  O2   C4   N    125.62  3.000
 RAY  N    C5   C10  116.16  3.000
 RAY  N    C5   C6   124.43  3.000
 RAY  C10  C5   C6   119.41  3.000
 RAY  H1   C6   C7   119.55  3.000
 RAY  H1   C6   C5   121.11  3.000
 RAY  C7   C6   C5   119.35  3.000
 RAY  H2   C7   C8   119.23  3.000
 RAY  H2   C7   C6   118.77  3.000
 RAY  C8   C7   C6   122.00  3.000
 RAY  H3   C8   C9   121.02  3.000
 RAY  H3   C8   C7   121.71  3.000
 RAY  C9   C8   C7   117.27  3.000
 RAY  F    C9   C10  118.20  3.000
 RAY  C10  C9   C8   122.75  3.000
 RAY  F    C9   C8   119.05  3.000
 RAY  H4   C10  C9   119.87  3.000
 RAY  H4   C10  C5   120.90  3.000
 RAY  C9   C10  C5   119.23  3.000
 RAY  H5   N    C5   115.76  3.000
 RAY  H5   N    C4   114.83  3.000
 RAY  C5   N    C4   129.41  3.000
 RAY  H7   C3   H6   106.84  3.000
 RAY  H7   C3   O1   111.74  3.000
 RAY  H6   C3   O1   112.12  3.000
 RAY  H7   C3   C4   107.18  3.000
 RAY  H6   C3   C4   107.67  3.000
 RAY  O1   C3   C4   111.02  3.000
 RAY  C2   O1   C3   113.86  3.000
 RAY  H9   C2   H8   107.29  3.000
 RAY  H9   C2   C1   110.39  3.000
 RAY  H8   C2   C1   108.53  3.000
 RAY  H9   C2   O1   110.54  3.000
 RAY  H8   C2   O1   110.77  3.000
 RAY  C1   C2   O1   109.28  3.000
 RAY  H11  C1   H10  106.76  3.000
 RAY  H11  C1   O    111.09  3.000
 RAY  H10  C1   O    111.36  3.000
 RAY  H11  C1   C2   109.92  3.000
 RAY  H10  C1   C2   107.93  3.000
 RAY  O    C1   C2   109.69  3.000
 RAY  C    O    C1   112.52  3.000
 RAY  H14  C    H13  107.79  3.000
 RAY  H14  C    H12  108.32  3.000
 RAY  H13  C    H12  108.39  3.000
 RAY  H14  C    O    112.17  3.000
 RAY  H13  C    O    112.01  3.000
 RAY  H12  C    O    108.04  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
 RAY  CONST_01  C8   C7   C6   C5     0.00   0.0  0
 RAY  CONST_02  C8   C9   C10  C5     0.00   0.0  0
 RAY  CONST_03  C9   C8   C7   C6     0.00   0.0  0
 RAY  CONST_04  C9   C10  C5   C6     0.00   0.0  0
 RAY  CONST_05  C10  C9   C8   C7     0.00   0.0  0
 RAY  CONST_06  C10  C5   C6   C7     0.00   0.0  0
 RAY  CONST_07  F    C9   C10  C5   180.00   0.0  0
 RAY  CONST_08  F    C9   C8   C7   180.00   0.0  0
 RAY  CONST_09  N    C5   C6   C7   180.00   0.0  0
 RAY  CONST_10  N    C5   C10  C9   180.00   0.0  0
 RAY  CONST_11  H2   C7   C6   C5   180.00   0.0  0
 RAY  CONST_12  H3   C8   C7   C6   180.00   0.0  0
 RAY  CONST_13  H4   C10  C5   C6   180.00   0.0  0
 RAY  CONST_14  H1   C6   C7   C8   180.00   0.0  0
 RAY  CONST_15  C6   C5   N    C4     0.00   0.0  0
 RAY  CONST_16  C10  C5   N    C4   180.00   0.0  0
 RAY  CONST_17  H5   N    C5   C6   180.00   0.0  0
 RAY  CONST_18  O2   C4   N    C5     0.00   0.0  0
 RAY  CONST_19  C3   C4   N    C5   180.00   0.0  0
 RAY  Var_01    O1   C3   C4   N      9.66  30.0  3
 RAY  Var_02    C1   C2   O1   C3   178.50  30.0  3
 RAY  Var_03    O    C1   C2   O1   -65.09  30.0  3
 RAY  Var_04    H12  C    O    C1  -179.11  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
 RAY  plan-1  C5   0.020
 RAY  plan-1  C6   0.020
 RAY  plan-1  C7   0.020
 RAY  plan-1  C8   0.020
 RAY  plan-1  C9   0.020
 RAY  plan-1  C10  0.020
 RAY  plan-1  F    0.020
 RAY  plan-1  N    0.020
 RAY  plan-1  H1   0.020
 RAY  plan-1  H2   0.020
 RAY  plan-1  H3   0.020
 RAY  plan-1  H4   0.020
 RAY  plan-2  C4   0.020
 RAY  plan-2  C5   0.020
 RAY  plan-2  N    0.020
 RAY  plan-2  O2   0.020
 RAY  plan-2  C3   0.020
 RAY  plan-2  H5   0.020

