# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Apr 29 06:25:27 2020
#   Inital geometry file: a 43 line input string
#   Ligand name: N-acetylglycine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(=O)NCC(O)=O
#
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
 AAC  AAC  'N-acetylglycine          '  ligand  15  8  .  2021-08-06  2021-08-06  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_AAC
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
 AAC  C1    C  C     0   0.519  -0.1472  -0.0096  -1.7749
 AAC  C2    C  CH2   0  -0.365   0.6212   0.0207  -0.4789
 AAC  C3    C  C     0   0.514   0.1566   0.0112   1.9082
 AAC  C4    C  CH3   0  -0.781  -0.9338  -0.0017   2.9508
 AAC  N1    N  NH1   0  -0.630  -0.2813  -0.0018   0.6367
 AAC  O1    O  OH1   0  -0.585   0.6718   0.0120  -2.8122
 AAC  O2    O  O     0  -0.435  -1.3483  -0.0476  -1.8578
 AAC  O3    O  O     0  -0.500   1.3477   0.0403   2.1842
 AAC  HC21  H  HCH2  0   0.288   1.2503   0.9165  -0.4705
 AAC  HC22  H  HCH2  0   0.288   1.3037  -0.8349  -0.4611
 AAC  HC41  H  HCH3  0   0.261  -0.5050  -0.0802   3.9462
 AAC  HC42  H  HCH3  0   0.268  -1.5234   0.9146   2.8971
 AAC  HC43  H  HCH3  0   0.263  -1.6166  -0.8375   2.7955
 AAC  HN1   H  HNH1  0   0.405  -1.2713  -0.0266   0.4479
 AAC  HO1   H  HOH1  0   0.490   0.1684  -0.0064  -3.6404

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
 AAC  C1  C2    single  1.507  0.020  1.507
 AAC  C1  O1    single  1.322  0.020  1.322
 AAC  C1  O2    double  1.205  0.020  1.205
 AAC  C2  N1    single  1.435  0.020  1.435
 AAC  C2  HC21  single  0.970  0.020  1.090
 AAC  C2  HC22  single  0.970  0.020  1.090
 AAC  C3  C4    single  1.509  0.020  1.509
 AAC  C3  N1    single  1.345  0.020  1.345
 AAC  C3  O3    double  1.223  0.020  1.223
 AAC  C4  HC41  single  0.970  0.020  1.090
 AAC  C4  HC42  single  0.970  0.020  1.090
 AAC  C4  HC43  single  0.970  0.020  1.090
 AAC  N1  HN1   single  0.860  0.020  1.020
 AAC  O1  HO1   single  0.850  0.020  0.980

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
 AAC  O2    C1  O1    124.36  3.000
 AAC  O2    C1  C2    124.63  3.000
 AAC  O1    C1  C2    111.02  3.000
 AAC  HC22  C2  HC21  106.33  3.000
 AAC  HC22  C2  N1    111.54  3.000
 AAC  HC21  C2  N1    111.61  3.000
 AAC  HC22  C2  C1    108.44  3.000
 AAC  HC21  C2  C1    108.42  3.000
 AAC  N1    C2  C1    110.34  3.000
 AAC  O3    C3  N1    122.05  3.000
 AAC  O3    C3  C4    123.24  3.000
 AAC  N1    C3  C4    114.71  3.000
 AAC  HC43  C4  HC42  107.36  3.000
 AAC  HC43  C4  HC41  108.80  3.000
 AAC  HC42  C4  HC41  108.60  3.000
 AAC  HC43  C4  C3    111.14  3.000
 AAC  HC42  C4  C3    110.45  3.000
 AAC  HC41  C4  C3    110.40  3.000
 AAC  HN1   N1  C3    119.80  3.000
 AAC  HN1   N1  C2    118.19  3.000
 AAC  C3    N1  C2    122.01  3.000
 AAC  HO1   O1  C1    110.39  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
 AAC  CONST_01  C4    C3  N1  C2  180.00   0.0  0
 AAC  CONST_02  O3    C3  N1  C2    0.00   0.0  0
 AAC  CONST_03  HN1   N1  C3  C4    0.00   0.0  0
 AAC  CONST_04  HO1   O1  C1  C2  180.00   0.0  0
 AAC  Var_01    C3    N1  C2  C1  179.66  30.0  3
 AAC  Var_02    O1    C1  C2  N1  179.94  30.0  2
 AAC  Var_03    HC41  C4  C3  N1  174.93  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
 AAC  plan-1  C2   0.020
 AAC  plan-1  C3   0.020
 AAC  plan-1  C4   0.020
 AAC  plan-1  N1   0.020
 AAC  plan-1  O3   0.020
 AAC  plan-1  HN1  0.020
 AAC  plan-2  C1   0.020
 AAC  plan-2  C2   0.020
 AAC  plan-2  O1   0.020
 AAC  plan-2  O2   0.020
 AAC  plan-2  HO1  0.020

