# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Apr 18 01:48:02 2020
#   Inital geometry file: a 68 line input string
#   Ligand name: N-[(4-methoxyphenyl)methyl]acetamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COc1ccc(CNC(C)=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
 8U1  8U1  N-[(4-methoxyphenyl)methyl]acetamide  ligand  26  13  .  2022-03-10  2022-03-10
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_8U1
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
 8U1  N1   N  NH1   0  -0.618  -2.3957  -0.3381   0.1169
 8U1  C4   C  CR6   0   0.061  -0.0841  -0.0522  -0.5924
 8U1  C5   C  CR16  0  -0.267   0.3601   0.9653   0.2562
 8U1  C6   C  CR16  0  -0.328   1.6797   1.0420   0.6513
 8U1  C7   C  CR6   0   0.371   2.6057   0.0920   0.2052
 8U1  C8   C  CR16  0  -0.370   2.1783  -0.9281  -0.6365
 8U1  C10  C  CH3   0  -0.436   4.8393  -0.7063   0.2456
 8U1  C1   C  CH3   0  -0.777  -4.3666  -0.1734   1.4958
 8U1  C2   C  C     0   0.523  -3.6087   0.2258   0.2535
 8U1  C3   C  CH2   0  -0.338  -1.5251  -0.1245  -1.0171
 8U1  C9   C  CR16  0  -0.292   0.8412  -0.9881  -1.0228
 8U1  O1   O  O2    0  -0.471   3.8705   0.2443   0.6413
 8U1  O2   O  O     0  -0.510  -4.0794   1.0048  -0.5651
 8U1  H1   H  HNH1  0   0.399  -2.1088  -1.0242   0.7959
 8U1  H2   H  HCR6  0   0.252  -0.3395   1.7101   0.6164
 8U1  H3   H  HCR6  0   0.262   2.0084   1.8436   1.3013
 8U1  H4   H  HCR6  0   0.277   2.8604  -1.6845  -1.0016
 8U1  H5   H  HCH3  0   0.228   4.5808  -1.7161   0.5757
 8U1  H6   H  HCH3  0   0.228   4.9831  -0.7217  -0.8371
 8U1  H7   H  HCH3  0   0.259   5.7737  -0.4127   0.7172
 8U1  H8   H  HCH3  0   0.264  -4.7092   0.7182   2.0170
 8U1  H9   H  HCH3  0   0.267  -5.2496  -0.7436   1.2058
 8U1  H10  H  HCH3  0   0.248  -3.7810  -0.7783   2.1857
 8U1  H11  H  HCH2  0   0.254  -1.6516  -0.9166  -1.7609
 8U1  H12  H  HCH2  0   0.260  -1.8253   0.8065  -1.4979
 8U1  H13  H  HCR6  0   0.255   0.5265  -1.7942  -1.6754

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
 8U1  C6   C5   aromatic  1.380  0.020  1.380
 8U1  C6   C7   aromatic  1.400  0.020  1.400
 8U1  O1   C7   single    1.347  0.020  1.347
 8U1  O1   C10  single    1.414  0.020  1.414
 8U1  C5   C4   aromatic  1.397  0.020  1.397
 8U1  C7   C8   aromatic  1.390  0.020  1.390
 8U1  C4   C3   single    1.504  0.020  1.504
 8U1  C4   C9   aromatic  1.385  0.020  1.385
 8U1  C8   C9   aromatic  1.393  0.020  1.393
 8U1  C3   N1   single    1.446  0.020  1.446
 8U1  N1   C2   single    1.345  0.020  1.345
 8U1  C2   C1   single    1.509  0.020  1.509
 8U1  C2   O2   double    1.224  0.020  1.224
 8U1  N1   H1   single    0.860  0.020  1.020
 8U1  C5   H2   single    0.930  0.020  1.080
 8U1  C6   H3   single    0.930  0.020  1.080
 8U1  C8   H4   single    0.930  0.020  1.080
 8U1  C10  H5   single    0.970  0.020  1.090
 8U1  C10  H6   single    0.970  0.020  1.090
 8U1  C10  H7   single    0.970  0.020  1.090
 8U1  C1   H8   single    0.970  0.020  1.090
 8U1  C1   H9   single    0.970  0.020  1.090
 8U1  C1   H10  single    0.970  0.020  1.090
 8U1  C3   H11  single    0.970  0.020  1.090
 8U1  C3   H12  single    0.970  0.020  1.090
 8U1  C9   H13  single    0.930  0.020  1.080

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
 8U1  H1   N1   C3   117.26  3.000
 8U1  H1   N1   C2   118.31  3.000
 8U1  C3   N1   C2   124.13  3.000
 8U1  C9   C4   C3   121.33  3.000
 8U1  C9   C4   C5   117.93  3.000
 8U1  C3   C4   C5   120.73  3.000
 8U1  H2   C5   C6   118.96  3.000
 8U1  H2   C5   C4   119.82  3.000
 8U1  C6   C5   C4   121.22  3.000
 8U1  H3   C6   C7   119.53  3.000
 8U1  H3   C6   C5   120.21  3.000
 8U1  C7   C6   C5   120.25  3.000
 8U1  O1   C7   C8   124.61  3.000
 8U1  C8   C7   C6   119.20  3.000
 8U1  O1   C7   C6   116.20  3.000
 8U1  H4   C8   C9   118.78  3.000
 8U1  H4   C8   C7   121.58  3.000
 8U1  C9   C8   C7   119.64  3.000
 8U1  H7   C10  H6   108.70  3.000
 8U1  H7   C10  H5   108.77  3.000
 8U1  H6   C10  H5   108.50  3.000
 8U1  H7   C10  O1   106.62  3.000
 8U1  H6   C10  O1   112.16  3.000
 8U1  H5   C10  O1   111.99  3.000
 8U1  H10  C1   H9   108.28  3.000
 8U1  H10  C1   H8   108.73  3.000
 8U1  H9   C1   H8   107.51  3.000
 8U1  H10  C1   C2   113.49  3.000
 8U1  H9   C1   C2   109.04  3.000
 8U1  H8   C1   C2   109.61  3.000
 8U1  O2   C2   C1   121.72  3.000
 8U1  O2   C2   N1   123.08  3.000
 8U1  C1   C2   N1   115.20  3.000
 8U1  H12  C3   H11  106.66  3.000
 8U1  H12  C3   C4   110.33  3.000
 8U1  H11  C3   C4   109.73  3.000
 8U1  H12  C3   N1   107.84  3.000
 8U1  H11  C3   N1   110.91  3.000
 8U1  C4   C3   N1   111.26  3.000
 8U1  H13  C9   C8   118.53  3.000
 8U1  H13  C9   C4   119.72  3.000
 8U1  C8   C9   C4   121.75  3.000
 8U1  C10  O1   C7   118.49  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
 8U1  CONST_01  C7   C6   C5  C4    0.00   0.0  0
 8U1  CONST_02  C7   C8   C9  C4    0.00   0.0  0
 8U1  CONST_03  C8   C7   C6  C5    0.00   0.0  0
 8U1  CONST_04  C8   C9   C4  C5    0.00   0.0  0
 8U1  CONST_05  C9   C4   C5  C6    0.00   0.0  0
 8U1  CONST_06  C9   C8   C7  C6    0.00   0.0  0
 8U1  CONST_07  O1   C7   C6  C5  180.00   0.0  0
 8U1  CONST_08  C3   C4   C5  C6  180.00   0.0  0
 8U1  CONST_09  C3   C4   C9  C8  180.00   0.0  0
 8U1  CONST_10  O1   C7   C8  C9  180.00   0.0  0
 8U1  CONST_11  H3   C6   C5  C4  180.00   0.0  0
 8U1  CONST_12  H4   C8   C9  C4  180.00   0.0  0
 8U1  CONST_13  H13  C9   C4  C5  180.00   0.0  0
 8U1  CONST_14  H2   C5   C6  C7  180.00   0.0  0
 8U1  CONST_15  C3   N1   C2  C1  180.00   0.0  0
 8U1  CONST_16  O2   C2   N1  C3    0.00   0.0  0
 8U1  CONST_17  H1   N1   C2  C1    0.00   0.0  0
 8U1  Var_01    C5   C4   C3  N1  -63.08  30.0  2
 8U1  Var_02    C2   N1   C3  C4  142.50  30.0  3
 8U1  Var_03    H5   C10  O1  C7  -60.01  30.0  3
 8U1  Var_04    H8   C1   C2  N1  128.74  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
 8U1  plan-1  C4   0.020
 8U1  plan-1  C5   0.020
 8U1  plan-1  C6   0.020
 8U1  plan-1  C7   0.020
 8U1  plan-1  C8   0.020
 8U1  plan-1  C3   0.020
 8U1  plan-1  C9   0.020
 8U1  plan-1  O1   0.020
 8U1  plan-1  H2   0.020
 8U1  plan-1  H3   0.020
 8U1  plan-1  H4   0.020
 8U1  plan-1  H13  0.020
 8U1  plan-2  N1   0.020
 8U1  plan-2  C1   0.020
 8U1  plan-2  C2   0.020
 8U1  plan-2  C3   0.020
 8U1  plan-2  O2   0.020
 8U1  plan-2  H1   0.020

