# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Jul 23 04:00:58 2021
#   Inital geometry file: a 71 line input string
#   Ligand name: N-[4-(2-amino-2-oxoethyl)phenyl]acetamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(=O)Nc1ccc(CC(N)=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
 UQM  UQM  N-[4-(2-amino-2-oxoethyl)phenyl]acetamide  ligand  26  14  .  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_UQM
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
 UQM  N1   N  NH2   0  -0.799   -8.4236   -9.5230  -34.3590
 UQM  C4   C  CR16  0  -0.293   -8.4905   -7.5478  -38.4530
 UQM  C5   C  CR6   0   0.141   -9.2358   -8.4951  -37.7557
 UQM  C6   C  CH2   0  -0.674   -8.5867   -9.4115  -36.7623
 UQM  C7   C  C     0   0.528   -8.3249   -8.7227  -35.4296
 UQM  C8   C  CR16  0  -0.299  -10.6052   -8.5603  -37.9899
 UQM  C    C  CH3   0  -0.798  -12.5750   -4.8554  -38.8431
 UQM  O    O  O     0  -0.484  -12.4546   -4.2298  -41.1466
 UQM  C1   C  C     0   0.475  -12.0414   -4.9479  -40.2495
 UQM  C2   C  CR6   0   0.287  -10.4719   -6.7449  -39.5631
 UQM  C3   C  CR16  0  -0.274   -9.0993   -6.6779  -39.3428
 UQM  C9   C  CR16  0  -0.254  -11.2195   -7.7072  -38.8950
 UQM  O1   O  O     0  -0.482   -8.0263   -7.5411  -35.3576
 UQM  H9   H  HNH2  0   0.401   -8.2309   -9.1683  -33.4363
 UQM  H8   H  HNH2  0   0.409   -8.6871  -10.4895  -34.4388
 UQM  H5   H  HCR6  0   0.253   -7.4205   -7.4847  -38.3006
 UQM  H7   H  HCH2  0   0.276   -9.1933  -10.3069  -36.6155
 UQM  H6   H  HCH2  0   0.298   -7.6173   -9.7527  -37.1384
 UQM  H10  H  HCR6  0   0.256  -11.2049   -9.2992  -37.4722
 UQM  H3   H  HNH1  0   0.399  -10.6715   -5.8389  -41.4190
 UQM  H2   H  HCH3  0   0.270  -13.0796   -3.9004  -38.7184
 UQM  H    H  HCH3  0   0.272  -13.3043   -5.6448  -38.6562
 UQM  H1   H  HCH3  0   0.263  -11.7939   -4.9495  -38.0904
 UQM  H4   H  HCR6  0   0.266   -8.5079   -5.9365  -39.8655
 UQM  H11  H  HCR6  0   0.268  -12.2808   -7.8011  -39.0861
 UQM  N    N  NH1   0  -0.706  -11.0714   -5.8665  -40.4910

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
 UQM  C   C1   single    1.507  0.020  1.507
 UQM  O   C1   double    1.221  0.020  1.221
 UQM  C1  N    single    1.358  0.020  1.358
 UQM  N   C2   single    1.411  0.020  1.411
 UQM  C2  C3   aromatic  1.392  0.020  1.392
 UQM  C3  C4   aromatic  1.385  0.020  1.385
 UQM  C4  C5   aromatic  1.392  0.020  1.392
 UQM  C5  C6   single    1.499  0.020  1.499
 UQM  C6  C7   single    1.523  0.020  1.523
 UQM  C7  O1   double    1.221  0.020  1.221
 UQM  N1  C7   single    1.340  0.020  1.340
 UQM  C8  C5   aromatic  1.391  0.020  1.391
 UQM  C9  C8   aromatic  1.387  0.020  1.387
 UQM  C2  C9   aromatic  1.390  0.020  1.390
 UQM  N1  H9   single    0.860  0.020  1.020
 UQM  N1  H8   single    0.860  0.020  1.020
 UQM  C4  H5   single    0.930  0.020  1.080
 UQM  C6  H7   single    0.970  0.020  1.090
 UQM  C6  H6   single    0.970  0.020  1.090
 UQM  C8  H10  single    0.930  0.020  1.080
 UQM  N   H3   single    0.860  0.020  1.020
 UQM  C   H2   single    0.970  0.020  1.090
 UQM  C   H    single    0.970  0.020  1.090
 UQM  C   H1   single    0.970  0.020  1.090
 UQM  C3  H4   single    0.930  0.020  1.080
 UQM  C9  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
 UQM  H8   N1  H9  117.49  3.000
 UQM  H8   N1  C7  122.02  3.000
 UQM  H9   N1  C7  120.49  3.000
 UQM  H5   C4  C3  119.21  3.000
 UQM  H5   C4  C5  119.88  3.000
 UQM  C3   C4  C5  120.91  3.000
 UQM  C8   C5  C6  120.61  3.000
 UQM  C8   C5  C4  118.33  3.000
 UQM  C6   C5  C4  121.05  3.000
 UQM  H6   C6  H7  106.42  3.000
 UQM  H6   C6  C7  106.83  3.000
 UQM  H7   C6  C7  110.42  3.000
 UQM  H6   C6  C5  110.27  3.000
 UQM  H7   C6  C5  110.48  3.000
 UQM  C7   C6  C5  112.20  3.000
 UQM  O1   C7  C6  122.10  3.000
 UQM  O1   C7  N1  123.29  3.000
 UQM  C6   C7  N1  114.60  3.000
 UQM  H10  C8  C9  119.08  3.000
 UQM  H10  C8  C5  119.77  3.000
 UQM  C9   C8  C5  121.14  3.000
 UQM  H1   C   H   107.38  3.000
 UQM  H1   C   H2  109.24  3.000
 UQM  H    C   H2  107.80  3.000
 UQM  H1   C   C1  112.69  3.000
 UQM  H    C   C1  110.63  3.000
 UQM  H2   C   C1  108.98  3.000
 UQM  O    C1  C   121.99  3.000
 UQM  O    C1  N   120.59  3.000
 UQM  C    C1  N   117.42  3.000
 UQM  C9   C2  C3  119.20  3.000
 UQM  C9   C2  N   121.23  3.000
 UQM  C3   C2  N   119.54  3.000
 UQM  H4   C3  C2  119.68  3.000
 UQM  H4   C3  C4  120.00  3.000
 UQM  C2   C3  C4  120.32  3.000
 UQM  H11  C9  C2  120.18  3.000
 UQM  H11  C9  C8  119.74  3.000
 UQM  C2   C9  C8  120.08  3.000
 UQM  H3   N   C2  116.90  3.000
 UQM  H3   N   C1  115.31  3.000
 UQM  C2   N   C1  127.42  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
 UQM  CONST_01  C9   C2  C3  C4    0.00   0.0  0
 UQM  CONST_02  C9   C8  C5  C4    0.00   0.0  0
 UQM  CONST_03  C2   C3  C4  C5    0.00   0.0  0
 UQM  CONST_04  C2   C9  C8  C5    0.00   0.0  0
 UQM  CONST_05  C3   C4  C5  C8    0.00   0.0  0
 UQM  CONST_06  C3   C2  C9  C8    0.00   0.0  0
 UQM  CONST_07  N    C2  C3  C4  180.00   0.0  0
 UQM  CONST_08  C3   C4  C5  C6  180.00   0.0  0
 UQM  CONST_09  C9   C8  C5  C6  180.00   0.0  0
 UQM  CONST_10  N    C2  C9  C8  180.00   0.0  0
 UQM  CONST_11  H10  C8  C5  C4  180.00   0.0  0
 UQM  CONST_12  H4   C3  C4  C5  180.00   0.0  0
 UQM  CONST_13  H11  C9  C8  C5  180.00   0.0  0
 UQM  CONST_14  H5   C4  C5  C8  180.00   0.0  0
 UQM  CONST_18  C2   N   C1  C     0.00   0.0  0
 UQM  CONST_19  C2   N   C1  O   180.00   0.0  0
 UQM  CONST_20  H9   N1  C7  C6  180.00   0.0  0
 UQM  CONST_21  H8   N1  C7  C6    0.00   0.0  0
 UQM  Var_01    C7   C6  C5  C4   78.63  30.0  2
 UQM  Var_02    C5   C6  C7  N1  146.88  30.0  1
 UQM  Var_03    H2   C   C1  N   161.61  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
 UQM  plan-1  C4   0.020
 UQM  plan-1  C5   0.020
 UQM  plan-1  C6   0.020
 UQM  plan-1  C8   0.020
 UQM  plan-1  C2   0.020
 UQM  plan-1  C3   0.020
 UQM  plan-1  C9   0.020
 UQM  plan-1  H5   0.020
 UQM  plan-1  H10  0.020
 UQM  plan-1  H4   0.020
 UQM  plan-1  H11  0.020
 UQM  plan-1  N    0.020
 UQM  plan-2  N1   0.020
 UQM  plan-2  C6   0.020
 UQM  plan-2  C7   0.020
 UQM  plan-2  O1   0.020
 UQM  plan-2  H9   0.020
 UQM  plan-2  H8   0.020
 UQM  plan-3  C    0.020
 UQM  plan-3  O    0.020
 UQM  plan-3  C1   0.020
 UQM  plan-3  C2   0.020
 UQM  plan-3  H3   0.020
 UQM  plan-3  N    0.020

