# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Apr 29 14:25:25 2020
#   Inital geometry file: a 61 line input string
#   Ligand name: N-acetyl-L-norvaline
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCC[C@H](NC(C)=O)C(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
 AN0  AN0  'N-acetyl-L-norvaline     '  ligand  24  11  .  2021-08-06  2021-08-06  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_AN0
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
 AN0  CA   C  CH1   0  -0.182   0.2566  -0.2581  -0.2561
 AN0  C    C  C     0   0.544  -0.2218  -1.6501   0.1296
 AN0  O    O  O     0  -0.434  -0.9626  -1.8910   1.0463
 AN0  OXT  O  OH1   0  -0.592   0.3102  -2.5763  -0.6561
 AN0  CB   C  CH2   0  -0.455   1.6986  -0.0453   0.2181
 AN0  CG   C  CH2   0  -0.422   2.2905   1.2809  -0.2457
 AN0  CD   C  CH3   0  -0.662   3.7450   1.4302   0.1778
 AN0  N1   N  NH1   0  -0.626  -0.6126   0.7432   0.2952
 AN0  C1   C  C     0   0.530  -1.8598   0.9361  -0.1734
 AN0  O1   O  O     0  -0.503  -2.2973   0.3086  -1.1279
 AN0  C2   C  CH3   0  -0.777  -2.6632   1.9990   0.5288
 AN0  HA   H  HCH1  0   0.284   0.2393  -0.1870  -1.3475
 AN0  HXT  H  HOH1  0   0.484   0.0368  -3.4596  -0.3660
 AN0  HB1  H  HCH2  0   0.255   2.3124  -0.8628  -0.1660
 AN0  HB2  H  HCH2  0   0.242   1.7388  -0.1131   1.3104
 AN0  HG1  H  HCH2  0   0.225   1.7110   2.1157   0.1548
 AN0  HG2  H  HCH2  0   0.225   2.2129   1.3467  -1.3347
 AN0  HD1  H  HCH3  0   0.221   3.8462   1.3943   1.2639
 AN0  HD2  H  HCH3  0   0.220   4.3635   0.6330  -0.2381
 AN0  HD3  H  HCH3  0   0.232   4.1582   2.3810  -0.1598
 AN0  HN1  H  HNH1  0   0.405  -0.3353   1.1993   1.1496
 AN0  H21  H  HCH3  0   0.250  -2.2052   2.3476   1.4521
 AN0  H22  H  HCH3  0   0.271  -2.7837   2.8548  -0.1365
 AN0  H23  H  HCH3  0   0.266  -3.6580   1.6175   0.7532

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
 AN0  CA   C    single  1.522  0.020  1.522
 AN0  CA   CB   single  1.533  0.020  1.533
 AN0  CA   N1   single  1.436  0.020  1.436
 AN0  CA   HA   single  0.970  0.020  1.090
 AN0  C    O    double  1.203  0.020  1.203
 AN0  C    OXT  single  1.326  0.020  1.326
 AN0  OXT  HXT  single  0.850  0.020  0.980
 AN0  CB   CG   single  1.525  0.020  1.525
 AN0  CB   HB1  single  0.970  0.020  1.090
 AN0  CB   HB2  single  0.970  0.020  1.090
 AN0  CG   CD   single  1.522  0.020  1.522
 AN0  CG   HG1  single  0.970  0.020  1.090
 AN0  CG   HG2  single  0.970  0.020  1.090
 AN0  CD   HD1  single  0.970  0.020  1.090
 AN0  CD   HD2  single  0.970  0.020  1.090
 AN0  CD   HD3  single  0.970  0.020  1.090
 AN0  N1   C1   single  1.346  0.020  1.346
 AN0  N1   HN1  single  0.860  0.020  1.020
 AN0  C1   O1   double  1.223  0.020  1.223
 AN0  C1   C2   single  1.506  0.020  1.506
 AN0  C2   H21  single  0.970  0.020  1.090
 AN0  C2   H22  single  0.970  0.020  1.090
 AN0  C2   H23  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
 AN0  HA   CA   N1   109.16  3.000
 AN0  HA   CA   CB   108.33  3.000
 AN0  N1   CA   CB   110.72  3.000
 AN0  HA   CA   C    107.90  3.000
 AN0  N1   CA   C    110.50  3.000
 AN0  CB   CA   C    110.14  3.000
 AN0  OXT  C    O    123.97  3.000
 AN0  OXT  C    CA   111.26  3.000
 AN0  O    C    CA   124.75  3.000
 AN0  HXT  OXT  C    110.25  3.000
 AN0  HB2  CB   HB1  106.49  3.000
 AN0  HB2  CB   CG   110.07  3.000
 AN0  HB1  CB   CG   109.02  3.000
 AN0  HB2  CB   CA   109.54  3.000
 AN0  HB1  CB   CA   108.42  3.000
 AN0  CG   CB   CA   113.07  3.000
 AN0  HG2  CG   HG1  106.35  3.000
 AN0  HG2  CG   CD   109.81  3.000
 AN0  HG1  CG   CD   109.26  3.000
 AN0  HG2  CG   CB   109.13  3.000
 AN0  HG1  CG   CB   110.32  3.000
 AN0  CD   CG   CB   111.82  3.000
 AN0  HD3  CD   HD2  107.71  3.000
 AN0  HD3  CD   HD1  107.56  3.000
 AN0  HD2  CD   HD1  107.61  3.000
 AN0  HD3  CD   CG   111.20  3.000
 AN0  HD2  CD   CG   111.34  3.000
 AN0  HD1  CD   CG   111.24  3.000
 AN0  HN1  N1   C1   119.04  3.000
 AN0  HN1  N1   CA   118.34  3.000
 AN0  C1   N1   CA   121.81  3.000
 AN0  C2   C1   O1   122.35  3.000
 AN0  C2   C1   N1   115.66  3.000
 AN0  O1   C1   N1   121.97  3.000
 AN0  H23  C2   H22  107.44  3.000
 AN0  H23  C2   H21  108.79  3.000
 AN0  H22  C2   H21  108.22  3.000
 AN0  H23  C2   C1   109.65  3.000
 AN0  H22  C2   C1   109.16  3.000
 AN0  H21  C2   C1   113.41  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
 AN0  CONST_01  O1   C1   N1  CA     0.00   0.0  0
 AN0  CONST_02  C2   C1   N1  CA   180.00   0.0  0
 AN0  CONST_03  HN1  N1   C1  O1   180.00   0.0  0
 AN0  CONST_04  HXT  OXT  C   CA   180.00   0.0  0
 AN0  Var_01    CD   CG   CB  CA  -176.98  30.0  3
 AN0  Var_02    HD1  CD   CG  CB   -60.20  30.0  3
 AN0  Var_03    H21  C2   C1  N1   -11.19  30.0  3

loop_
_chem_comp_chir.comp_id
_chem_comp_chir.id
_chem_comp_chir.atom_id_centre
_chem_comp_chir.atom_id_1
_chem_comp_chir.atom_id_2
_chem_comp_chir.atom_id_3
_chem_comp_chir.volume_sign
 AN0  chir_01  CA  C  CB  N1  positiv

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
 AN0  plan-1  CA   0.020
 AN0  plan-1  N1   0.020
 AN0  plan-1  C1   0.020
 AN0  plan-1  O1   0.020
 AN0  plan-1  C2   0.020
 AN0  plan-1  HN1  0.020
 AN0  plan-2  CA   0.020
 AN0  plan-2  C    0.020
 AN0  plan-2  O    0.020
 AN0  plan-2  OXT  0.020
 AN0  plan-2  HXT  0.020

