# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Jul 22 23:10:23 2021
#   Inital geometry file: a 62 line input string
#   Ligand name: N-(4-methoxyphenyl)acetamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COc1ccc(NC(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
 T9V  T9V  N-(4-methoxyphenyl)acetamide  ligand  23  12  .  2022-03-23  2023-02-15
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_T9V
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
 T9V  C4   C  CR16  0  -0.328  23.8007  14.5108  36.8176
 T9V  C5   C  CR6   0   0.366  23.5575  13.3699  37.5838
 T9V  C6   C  CR16  0  -0.370  24.4254  13.0724  38.6269
 T9V  C7   C  CR16  0  -0.304  25.5169  13.8906  38.9049
 T9V  C8   C  CH3   0  -0.435  22.2141  11.4605  37.9901
 T9V  O    O  O     0  -0.475  28.0359  14.8943  39.9771
 T9V  C1   C  C     0   0.497  27.8759  15.8206  39.2005
 T9V  C    C  CH3   0  -0.787  28.8291  16.9880  39.1167
 T9V  C2   C  CR6   0   0.348  25.7630  15.0265  38.1403
 T9V  O1   O  O2    0  -0.474  22.4790  12.6318  37.2464
 T9V  C3   C  CR16  0  -0.332  24.8837  15.3197  37.0930
 T9V  H1   H  HCR6  0   0.265  23.1357  14.7626  36.0008
 T9V  H2   H  HCR6  0   0.278  24.2799  12.2010  39.2509
 T9V  H3   H  HCR6  0   0.281  26.1626  13.6213  39.7241
 T9V  H4   H  HCH3  0   0.258  21.3264  11.0093  37.5537
 T9V  H5   H  HCH3  0   0.226  23.0375  10.7435  37.9328
 T9V  H6   H  HCH3  0   0.226  22.0146  11.6796  39.0426
 T9V  H7   H  HCH3  0   0.265  29.7021  16.8019  39.7363
 T9V  H8   H  HCH3  0   0.265  29.1551  17.1633  38.0910
 T9V  H9   H  HCH3  0   0.272  28.3431  17.9008  39.4651
 T9V  H10  H  HNH1  0   0.414  26.8227  16.7246  37.7419
 T9V  H11  H  HCR6  0   0.270  25.0491  16.1979  36.4797
 T9V  N    N  NH1   0  -0.726  26.8285  15.9137  38.3426

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
 T9V  C4  C3   aromatic  1.379  0.020  1.379
 T9V  C4  C5   aromatic  1.396  0.020  1.396
 T9V  C3  C2   aromatic  1.399  0.020  1.399
 T9V  O1  C5   single    1.350  0.020  1.350
 T9V  O1  C8   single    1.413  0.020  1.413
 T9V  C5  C6   aromatic  1.389  0.020  1.389
 T9V  C2  N    single    1.401  0.020  1.401
 T9V  C2  C7   aromatic  1.391  0.020  1.391
 T9V  O   C1   double    1.219  0.020  1.219
 T9V  N   C1   single    1.357  0.020  1.357
 T9V  C1  C    single    1.509  0.020  1.509
 T9V  C6  C7   aromatic  1.392  0.020  1.392
 T9V  C4  H1   single    0.930  0.020  1.080
 T9V  C6  H2   single    0.930  0.020  1.080
 T9V  C7  H3   single    0.930  0.020  1.080
 T9V  C8  H4   single    0.970  0.020  1.090
 T9V  C8  H5   single    0.970  0.020  1.090
 T9V  C8  H6   single    0.970  0.020  1.090
 T9V  C   H7   single    0.970  0.020  1.090
 T9V  C   H8   single    0.970  0.020  1.090
 T9V  C   H9   single    0.970  0.020  1.090
 T9V  N   H10  single    0.860  0.020  1.020
 T9V  C3  H11  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
 T9V  H1   C4  C3  119.76  3.000
 T9V  H1   C4  C5  119.81  3.000
 T9V  C3   C4  C5  120.43  3.000
 T9V  O1   C5  C6  124.74  3.000
 T9V  C6   C5  C4  118.58  3.000
 T9V  O1   C5  C4  116.68  3.000
 T9V  H2   C6  C7  117.62  3.000
 T9V  H2   C6  C5  121.45  3.000
 T9V  C7   C6  C5  120.92  3.000
 T9V  H3   C7  C2  121.06  3.000
 T9V  H3   C7  C6  118.35  3.000
 T9V  C2   C7  C6  120.59  3.000
 T9V  H6   C8  H5  108.62  3.000
 T9V  H6   C8  H4  108.70  3.000
 T9V  H5   C8  H4  108.76  3.000
 T9V  H6   C8  O1  112.02  3.000
 T9V  H5   C8  O1  112.02  3.000
 T9V  H4   C8  O1  106.62  3.000
 T9V  N    C1  C   113.52  3.000
 T9V  C    C1  O   122.69  3.000
 T9V  N    C1  O   123.78  3.000
 T9V  H9   C   H8  107.40  3.000
 T9V  H9   C   H7  108.60  3.000
 T9V  H8   C   H7  108.88  3.000
 T9V  H9   C   C1  110.36  3.000
 T9V  H8   C   C1  111.43  3.000
 T9V  H7   C   C1  110.07  3.000
 T9V  C3   C2  N   116.96  3.000
 T9V  N    C2  C7  124.91  3.000
 T9V  C3   C2  C7  118.13  3.000
 T9V  C8   O1  C5  118.15  3.000
 T9V  H11  C3  C2  119.85  3.000
 T9V  H11  C3  C4  118.81  3.000
 T9V  C2   C3  C4  121.34  3.000
 T9V  H10  N   C2  114.74  3.000
 T9V  H10  N   C1  115.84  3.000
 T9V  C2   N   C1  129.39  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
 T9V  CONST_01  C7   C2  C3  C4     0.00   0.0  0
 T9V  CONST_02  C7   C6  C5  C4     0.00   0.0  0
 T9V  CONST_03  C2   C3  C4  C5     0.00   0.0  0
 T9V  CONST_04  C2   C7  C6  C5     0.00   0.0  0
 T9V  CONST_05  C3   C4  C5  C6     0.00   0.0  0
 T9V  CONST_06  C3   C2  C7  C6     0.00   0.0  0
 T9V  CONST_07  N    C2  C3  C4   180.00   0.0  0
 T9V  CONST_08  N    C2  C7  C6   180.00   0.0  0
 T9V  CONST_09  O1   C5  C6  C7   180.00   0.0  0
 T9V  CONST_10  C3   C4  C5  O1   180.00   0.0  0
 T9V  CONST_11  H2   C6  C5  C4   180.00   0.0  0
 T9V  CONST_12  H11  C3  C4  C5   180.00   0.0  0
 T9V  CONST_13  H3   C7  C6  C5   180.00   0.0  0
 T9V  CONST_14  H1   C4  C5  C6   180.00   0.0  0
 T9V  CONST_15  C1   N   C2  C7     0.00   0.0  0
 T9V  CONST_16  C3   C2  N   C1   180.00   0.0  0
 T9V  CONST_17  H10  N   C2  C7   180.00   0.0  0
 T9V  CONST_18  C2   N   C1  O      0.00   0.0  0
 T9V  CONST_19  C2   N   C1  C    180.00   0.0  0
 T9V  Var_01    H4   C8  O1  C5  -179.01  30.0  3
 T9V  Var_02    H7   C   C1  O      7.31  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
 T9V  plan-1  C4   0.020
 T9V  plan-1  C5   0.020
 T9V  plan-1  C6   0.020
 T9V  plan-1  C7   0.020
 T9V  plan-1  C2   0.020
 T9V  plan-1  O1   0.020
 T9V  plan-1  C3   0.020
 T9V  plan-1  H1   0.020
 T9V  plan-1  H2   0.020
 T9V  plan-1  H3   0.020
 T9V  plan-1  H11  0.020
 T9V  plan-1  N    0.020
 T9V  plan-2  O    0.020
 T9V  plan-2  C1   0.020
 T9V  plan-2  C    0.020
 T9V  plan-2  C2   0.020
 T9V  plan-2  H10  0.020
 T9V  plan-2  N    0.020

