# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon Aug  1 05:49:39 2022
#   Inital geometry file: a 56 line input string
#   Ligand name: ~{N}-(4-methoxyphenyl)methanamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COc1ccc(NC=O)cc1
#
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
 QU8  QU8  "~{N}-(4-methoxyphenyl)methanamide"
  ligand  20  11  .  2022-08-10  2022-08-10
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_QU8
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
 QU8  C4   C  CR6   0   0.370  -7.4867  29.3732  13.0341
 QU8  C3   C  CR16  0  -0.369  -6.7942  28.6471  13.9988
 QU8  C2   C  CR16  0  -0.320  -6.3328  27.3719  13.7066
 QU8  C1   C  CR6   0   0.343  -6.5444  26.7876  12.4615
 QU8  C    C  C1    0   0.237  -5.9945  24.7580  11.1310
 QU8  OXT  O  O     0  -0.462  -6.3998  25.0827  10.0323
 QU8  NA   N  NH1   0  -0.700  -6.0472  25.4918  12.2607
 QU8  C5   C  CR16  0  -0.331  -7.7024  28.7898  11.7863
 QU8  C6   C  CR16  0  -0.296  -7.2429  27.5175  11.4966
 QU8  O7   O  O2    0  -0.469  -7.9759  30.6166  13.2129
 QU8  C8   C  CH3   0  -0.434  -7.7471  31.2567  14.4505
 QU8  H1   H  HCR6  0   0.280  -6.6006  29.0499  14.9836
 QU8  H2   H  HCR6  0   0.272  -5.7947  26.8260  14.4731
 QU8  H3   H  H     0   0.214  -5.5209  23.7837  11.3216
 QU8  H4   H  HNH1  0   0.417  -5.6391  25.0540  13.0735
 QU8  H5   H  HCR6  0   0.262  -8.2419  29.3435  11.0277
 QU8  H6   H  HCR6  0   0.279  -7.4348  27.1054  10.5193
 QU8  H7   H  HCH3  0   0.257  -8.2055  32.2402  14.3806
 QU8  H8   H  HCH3  0   0.226  -8.2043  30.7153  15.2832
 QU8  H9   H  HCH3  0   0.226  -6.6803  31.3805  14.6566

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
 QU8  OXT  C   double    1.215  0.020  1.215
 QU8  C    NA  single    1.348  0.020  1.348
 QU8  C6   C5  aromatic  1.383  0.020  1.383
 QU8  C6   C1  aromatic  1.397  0.020  1.397
 QU8  C5   C4  aromatic  1.394  0.020  1.394
 QU8  NA   C1  single    1.402  0.020  1.402
 QU8  C1   C2  aromatic  1.392  0.020  1.392
 QU8  C4   O7  single    1.348  0.020  1.348
 QU8  C4   C3  aromatic  1.392  0.020  1.392
 QU8  O7   C8  single    1.412  0.020  1.412
 QU8  C2   C3  aromatic  1.387  0.020  1.387
 QU8  C3   H1  single    0.930  0.020  1.080
 QU8  C2   H2  single    0.930  0.020  1.080
 QU8  C    H3  single    0.930  0.020  1.080
 QU8  NA   H4  single    0.860  0.020  1.020
 QU8  C5   H5  single    0.930  0.020  1.080
 QU8  C6   H6  single    0.930  0.020  1.080
 QU8  C8   H7  single    0.970  0.020  1.090
 QU8  C8   H8  single    0.970  0.020  1.090
 QU8  C8   H9  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
 QU8  O7  C4  C5   116.65  3.000
 QU8  O7  C4  C3   124.74  3.000
 QU8  C5  C4  C3   118.62  3.000
 QU8  H1  C3  C2   118.34  3.000
 QU8  H1  C3  C4   121.73  3.000
 QU8  C2  C3  C4   119.94  3.000
 QU8  H2  C2  C1   119.78  3.000
 QU8  H2  C2  C3   118.62  3.000
 QU8  C1  C2  C3   121.59  3.000
 QU8  C6  C1  NA   124.14  3.000
 QU8  NA  C1  C2   117.53  3.000
 QU8  C6  C1  C2   118.33  3.000
 QU8  H3  C   NA   110.72  3.000
 QU8  H3  C   OXT  122.47  3.000
 QU8  NA  C   OXT  126.81  3.000
 QU8  H4  NA  C    115.02  3.000
 QU8  H4  NA  C1   115.39  3.000
 QU8  C   NA  C1   129.55  3.000
 QU8  H5  C5  C6   119.27  3.000
 QU8  H5  C5  C4   119.34  3.000
 QU8  C6  C5  C4   121.39  3.000
 QU8  H6  C6  C5   118.84  3.000
 QU8  H6  C6  C1   121.03  3.000
 QU8  C5  C6  C1   120.13  3.000
 QU8  C8  O7  C4   118.40  3.000
 QU8  H9  C8  H8   108.69  3.000
 QU8  H9  C8  H7   108.72  3.000
 QU8  H8  C8  H7   108.70  3.000
 QU8  H9  C8  O7   112.00  3.000
 QU8  H8  C8  O7   112.04  3.000
 QU8  H7  C8  O7   106.58  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
 QU8  CONST_01  C1   C6  C5  C4      0.00   0.0  0
 QU8  CONST_02  C1   C2  C3  C4      0.00   0.0  0
 QU8  CONST_03  C6   C5  C4  C3      0.00   0.0  0
 QU8  CONST_04  C6   C1  C2  C3      0.00   0.0  0
 QU8  CONST_05  C5   C6  C1  C2      0.00   0.0  0
 QU8  CONST_06  C5   C4  C3  C2      0.00   0.0  0
 QU8  CONST_07  NA   C1  C2  C3    180.00   0.0  0
 QU8  CONST_08  O7   C4  C3  C2    180.00   0.0  0
 QU8  CONST_09  C5   C6  C1  NA    180.00   0.0  0
 QU8  CONST_10  O7   C4  C5  C6    180.00   0.0  0
 QU8  CONST_11  H6   C6  C5  C4    180.00   0.0  0
 QU8  CONST_12  H2   C2  C3  C4    180.00   0.0  0
 QU8  CONST_13  H5   C5  C4  C3    180.00   0.0  0
 QU8  CONST_14  H6   C6  C1  C2    180.00   0.0  0
 QU8  CONST_15  H5   C5  C6  C1    180.00   0.0  0
 QU8  CONST_16  H1   C3  C2  C1    180.00   0.0  0
 QU8  CONST_17  H1   C3  C4  C5    180.00   0.0  0
 QU8  CONST_18  H2   C2  C1  C6    180.00   0.0  0
 QU8  CONST_19  C    NA  C1  C2    180.00   0.0  0
 QU8  CONST_20  C6   C1  NA  C       0.00   0.0  0
 QU8  CONST_21  H4   NA  C1  C2      0.00   0.0  0
 QU8  CONST_22  H4   NA  C1  C6    180.00   0.0  0
 QU8  CONST_23  OXT  C   NA  C1      0.00   0.0  0
 QU8  CONST_24  H3   C   NA  C1    180.00   0.0  0
 QU8  CONST_25  H4   NA  C   OXT   180.00   0.0  0
 QU8  Var_01    C8   O7  C4  C3      1.78  30.0  2
 QU8  Var_02    C8   O7  C4  C5   -178.32  30.0  2
 QU8  Var_03    H7   C8  O7  C4    179.19  30.0  3
 QU8  Var_04    H8   C8  O7  C4    -62.03  30.0  3
 QU8  Var_05    H9   C8  O7  C4     60.42  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
 QU8  plan-1  C4   0.020
 QU8  plan-1  C3   0.020
 QU8  plan-1  C2   0.020
 QU8  plan-1  C1   0.020
 QU8  plan-1  NA   0.020
 QU8  plan-1  C5   0.020
 QU8  plan-1  C6   0.020
 QU8  plan-1  O7   0.020
 QU8  plan-1  H1   0.020
 QU8  plan-1  H2   0.020
 QU8  plan-1  H5   0.020
 QU8  plan-1  H6   0.020
 QU8  plan-2  C1   0.020
 QU8  plan-2  C    0.020
 QU8  plan-2  OXT  0.020
 QU8  plan-2  NA   0.020
 QU8  plan-2  H3   0.020
 QU8  plan-2  H4   0.020

