# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Mar 18 20:32:31 2022
#   Inital geometry file: a 68 line input string
#   Ligand name: N-(4-ethoxyphenyl)acetamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCOc1ccc(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
 N4E  N4E  N-(4-ethoxyphenyl)acetamide  ligand  26  13  .  2022-03-23  2022-03-23
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_N4E
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
 N4E  O     O  O     0  -0.483   3.4750  -1.4375   0.2379
 N4E  C     C  C     0   0.511   3.5374  -0.2235   0.1261
 N4E  CM    C  CH3   0  -0.781   4.8600   0.5013   0.1132
 N4E  N     N  NH1   0  -0.733   2.4549   0.5823   0.0143
 N4E  C1    C  CR6   0   0.344   1.0924   0.2503   0.0067
 N4E  C6    C  CR16  0  -0.297   0.5842  -1.0397   0.1791
 N4E  C5    C  CR16  0  -0.339  -0.7830  -1.2558   0.1666
 N4E  C4    C  CR6   0   0.375  -1.6839  -0.2079  -0.0150
 N4E  C3    C  CR16  0  -0.372  -1.1808   1.0780  -0.1922
 N4E  C2    C  CR16  0  -0.333   0.1890   1.2933  -0.1796
 N4E  O4    O  O2    0  -0.475  -2.9945  -0.5240  -0.0041
 N4E  C12   C  CH2   0  -0.187  -3.9497   0.5179  -0.1431
 N4E  C13   C  CH3   0  -0.681  -5.3278  -0.0889  -0.0285
 N4E  HM    H  HCH3  0   0.269   5.5009   0.0686  -0.6544
 N4E  HMA   H  HCH3  0   0.253   4.7785   1.5714  -0.0665
 N4E  HMB   H  HCH3  0   0.271   5.3576   0.3524   1.0720
 N4E  HN    H  HNH1  0   0.413   2.6429   1.5682  -0.0788
 N4E  H6    H  HCR6  0   0.281   1.2427  -1.8800   0.3248
 N4E  H5    H  HCR6  0   0.262  -1.1606  -2.2616   0.3051
 N4E  H3    H  HCR6  0   0.281  -1.8315   1.9287  -0.3397
 N4E  H2    H  HCR6  0   0.271   0.5556   2.3037  -0.3202
 N4E  H12   H  HCH2  0   0.222  -3.8008   1.2753   0.6342
 N4E  H12A  H  HCH2  0   0.222  -3.8327   1.0148  -1.1126
 N4E  H13   H  HCH3  0   0.237  -6.0772   0.6936  -0.1429
 N4E  H13A  H  HCH3  0   0.234  -5.5020  -0.8347  -0.8043
 N4E  H13B  H  HCH3  0   0.234  -5.4773  -0.5574   0.9443

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
 N4E  O    C     double    1.221  0.020  1.221
 N4E  C    CM    single    1.508  0.020  1.508
 N4E  C    N     single    1.354  0.020  1.354
 N4E  N    C1    single    1.402  0.020  1.402
 N4E  C1   C6    aromatic  1.397  0.020  1.397
 N4E  C1   C2    aromatic  1.392  0.020  1.392
 N4E  C6   C5    aromatic  1.384  0.020  1.384
 N4E  C5   C4    aromatic  1.394  0.020  1.394
 N4E  C4   C3    aromatic  1.392  0.020  1.392
 N4E  C4   O4    single    1.348  0.020  1.348
 N4E  C3   C2    aromatic  1.387  0.020  1.387
 N4E  O4   C12   single    1.420  0.020  1.420
 N4E  C12  C13   single    1.510  0.020  1.510
 N4E  CM   HM    single    0.970  0.020  1.090
 N4E  CM   HMA   single    0.970  0.020  1.090
 N4E  CM   HMB   single    0.970  0.020  1.090
 N4E  N    HN    single    0.860  0.020  1.020
 N4E  C6   H6    single    0.930  0.020  1.080
 N4E  C5   H5    single    0.930  0.020  1.080
 N4E  C3   H3    single    0.930  0.020  1.080
 N4E  C2   H2    single    0.930  0.020  1.080
 N4E  C12  H12   single    0.970  0.020  1.090
 N4E  C12  H12A  single    0.970  0.020  1.090
 N4E  C13  H13   single    0.970  0.020  1.090
 N4E  C13  H13A  single    0.970  0.020  1.090
 N4E  C13  H13B  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
 N4E  N     C    CM    114.48  3.000
 N4E  N     C    O     123.95  3.000
 N4E  CM    C    O     121.57  3.000
 N4E  HMB   CM   HMA   108.28  3.000
 N4E  HMB   CM   HM    107.27  3.000
 N4E  HMA   CM   HM    108.56  3.000
 N4E  HMB   CM   C     109.09  3.000
 N4E  HMA   CM   C     114.09  3.000
 N4E  HM    CM   C     109.33  3.000
 N4E  HN    N    C1    114.35  3.000
 N4E  HN    N    C     116.14  3.000
 N4E  C1    N    C     129.51  3.000
 N4E  C2    C1   C6    118.18  3.000
 N4E  C2    C1   N     116.98  3.000
 N4E  C6    C1   N     124.84  3.000
 N4E  H6    C6   C5    118.89  3.000
 N4E  H6    C6   C1    120.96  3.000
 N4E  C5    C6   C1    120.15  3.000
 N4E  H5    C5   C4    119.31  3.000
 N4E  H5    C5   C6    119.21  3.000
 N4E  C4    C5   C6    121.48  3.000
 N4E  O4    C4   C3    124.68  3.000
 N4E  O4    C4   C5    116.80  3.000
 N4E  C3    C4   C5    118.52  3.000
 N4E  H3    C3   C2    118.27  3.000
 N4E  H3    C3   C4    121.78  3.000
 N4E  C2    C3   C4    119.95  3.000
 N4E  H2    C2   C3    118.52  3.000
 N4E  H2    C2   C1    119.75  3.000
 N4E  C3    C2   C1    121.73  3.000
 N4E  C12   O4   C4    118.75  3.000
 N4E  H12A  C12  H12   107.45  3.000
 N4E  H12A  C12  C13   110.30  3.000
 N4E  H12   C12  C13   110.37  3.000
 N4E  H12A  C12  O4    110.33  3.000
 N4E  H12   C12  O4    110.26  3.000
 N4E  C13   C12  O4    108.15  3.000
 N4E  H13B  C13  H13A  108.62  3.000
 N4E  H13B  C13  H13   107.95  3.000
 N4E  H13A  C13  H13   107.86  3.000
 N4E  H13B  C13  C12   111.44  3.000
 N4E  H13A  C13  C12   111.51  3.000
 N4E  H13   C13  C12   109.34  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
 N4E  CONST_01  C4   C5   C6   C1     0.00   0.0  0
 N4E  CONST_02  C4   C3   C2   C1     0.00   0.0  0
 N4E  CONST_03  C3   C2   C1   C6     0.00   0.0  0
 N4E  CONST_04  C3   C4   C5   C6     0.00   0.0  0
 N4E  CONST_05  C2   C1   C6   C5     0.00   0.0  0
 N4E  CONST_06  C2   C3   C4   C5     0.00   0.0  0
 N4E  CONST_07  C5   C6   C1   N    180.00   0.0  0
 N4E  CONST_08  C3   C2   C1   N    180.00   0.0  0
 N4E  CONST_09  O4   C4   C5   C6   180.00   0.0  0
 N4E  CONST_10  O4   C4   C3   C2   180.00   0.0  0
 N4E  CONST_11  H5   C5   C6   C1   180.00   0.0  0
 N4E  CONST_12  H3   C3   C2   C1   180.00   0.0  0
 N4E  CONST_13  H2   C2   C1   C6   180.00   0.0  0
 N4E  CONST_14  H6   C6   C5   C4   180.00   0.0  0
 N4E  CONST_15  C6   C1   N    C      0.00   0.0  0
 N4E  CONST_16  C2   C1   N    C    180.00   0.0  0
 N4E  CONST_17  HN   N    C1   C6   180.00   0.0  0
 N4E  CONST_18  C1   N    C    O      0.00   0.0  0
 N4E  CONST_19  C1   N    C    CM   180.00   0.0  0
 N4E  Var_01    C13  C12  O4   C4  -177.17  30.0  3
 N4E  Var_02    HM   CM   C    O     53.91  30.0  3
 N4E  Var_03    H13  C13  C12  O4  -179.42  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
 N4E  plan-1  N   0.020
 N4E  plan-1  C1  0.020
 N4E  plan-1  C6  0.020
 N4E  plan-1  C5  0.020
 N4E  plan-1  C4  0.020
 N4E  plan-1  C3  0.020
 N4E  plan-1  C2  0.020
 N4E  plan-1  O4  0.020
 N4E  plan-1  H6  0.020
 N4E  plan-1  H5  0.020
 N4E  plan-1  H3  0.020
 N4E  plan-1  H2  0.020
 N4E  plan-2  O   0.020
 N4E  plan-2  C   0.020
 N4E  plan-2  CM  0.020
 N4E  plan-2  N   0.020
 N4E  plan-2  C1  0.020
 N4E  plan-2  HN  0.020

