# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Apr 15 00:53:40 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  23  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  -0.199   0.2658  -0.2973  -0.2231
 AN0  C    C  C      0   0.412  -0.2017  -1.7294   0.1527
 AN0  O    O  O      0  -0.596  -1.1646  -1.8416   0.9292
 AN0  OXT  O  OC    -1  -0.618   0.4559  -2.6503  -0.3730
 AN0  CB   C  CH2    0  -0.440   1.7097  -0.0541   0.2143
 AN0  CG   C  CH2    0  -0.415   2.2886   1.2740  -0.2586
 AN0  CD   C  CH3    0  -0.661   3.7487   1.4431   0.1396
 AN0  N1   N  NH1    0  -0.605  -0.5923   0.7303   0.3170
 AN0  C1   C  C      0   0.519  -1.7704   1.0641  -0.2247
 AN0  O1   O  O      0  -0.523  -2.1537   0.6428  -1.3113
 AN0  C2   C  CH3    0  -0.780  -2.6034   2.0365   0.5756
 AN0  HA   H  HCH1   0   0.233   0.2266  -0.2188  -1.3134
 AN0  HB1  H  HCH2   0   0.230   2.3167  -0.8724  -0.1771
 AN0  HB2  H  HCH2   0   0.213   1.7798  -0.1174   1.3075
 AN0  HG1  H  HCH2   0   0.215   1.7054   2.1047   0.1465
 AN0  HG2  H  HCH2   0   0.211   2.1943   1.3376  -1.3472
 AN0  HD1  H  HCH3   0   0.216   3.8672   1.4181   1.2246
 AN0  HD2  H  HCH3   0   0.216   4.3683   0.6466  -0.2766
 AN0  HD3  H  HCH3   0   0.226   4.1510   2.3937  -0.2128
 AN0  HN1  H  HNH1   0   0.385  -0.4109   1.0282   1.2620
 AN0  H21  H  HCH3   0   0.243  -2.1380   2.3462   1.5094
 AN0  H22  H  HCH3   0   0.260  -2.8022   2.9262  -0.0221
 AN0  H23  H  HCH3   0   0.260  -3.5666   1.5807   0.8069

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  1.553  0.020  1.553
 AN0  CA  CB   single  1.528  0.020  1.528
 AN0  CA  N1   single  1.444  0.020  1.444
 AN0  CA  HA   single  0.970  0.020  1.090
 AN0  C   O    deloc   1.242  0.020  1.242
 AN0  C   OXT  deloc   1.248  0.020  1.248
 AN0  CB  CG   single  1.524  0.020  1.524
 AN0  CB  HB1  single  0.970  0.020  1.090
 AN0  CB  HB2  single  0.970  0.020  1.090
 AN0  CG  CD   single  1.523  0.020  1.523
 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  1.339  0.020  1.339
 AN0  N1  HN1  single  0.860  0.020  1.020
 AN0  C1  O1   double  1.227  0.020  1.227
 AN0  C1  C2   single  1.510  0.020  1.510
 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   107.49  3.000
 AN0  HA   CA  CB   107.92  3.000
 AN0  N1   CA  CB   109.96  3.000
 AN0  HA   CA  C    107.25  3.000
 AN0  N1   CA  C    112.77  3.000
 AN0  CB   CA  C    111.22  3.000
 AN0  OXT  C   O    127.25  3.000
 AN0  OXT  C   CA   114.85  3.000
 AN0  O    C   CA   117.91  3.000
 AN0  HB2  CB  HB1  106.17  3.000
 AN0  HB2  CB  CG   109.58  3.000
 AN0  HB1  CB  CG   109.32  3.000
 AN0  HB2  CB  CA   109.65  3.000
 AN0  HB1  CB  CA   107.67  3.000
 AN0  CG   CB  CA   114.12  3.000
 AN0  HG2  CG  HG1  106.18  3.000
 AN0  HG2  CG  CD   109.65  3.000
 AN0  HG1  CG  CD   109.29  3.000
 AN0  HG2  CG  CB   109.06  3.000
 AN0  HG1  CG  CB   110.16  3.000
 AN0  CD   CG  CB   112.32  3.000
 AN0  HD3  CD  HD2  107.66  3.000
 AN0  HD3  CD  HD1  107.52  3.000
 AN0  HD2  CD  HD1  107.49  3.000
 AN0  HD3  CD  CG   111.47  3.000
 AN0  HD2  CD  CG   111.31  3.000
 AN0  HD1  CD  CG   111.19  3.000
 AN0  HN1  N1  C1   117.66  3.000
 AN0  HN1  N1  CA   117.03  3.000
 AN0  C1   N1  CA   123.31  3.000
 AN0  C2   C1  O1   121.22  3.000
 AN0  C2   C1  N1   115.57  3.000
 AN0  O1   C1  N1   123.20  3.000
 AN0  H23  C2  H22  107.24  3.000
 AN0  H23  C2  H21  108.34  3.000
 AN0  H22  C2  H21  108.43  3.000
 AN0  H23  C2  C1   109.30  3.000
 AN0  H22  C2  C1   109.61  3.000
 AN0  H21  C2  C1   113.71  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  Var_01    CD   CG  CB  CA  -177.13  30.0  3
 AN0  Var_02    HD1  CD  CG  CB   -60.52  30.0  3
 AN0  Var_03    H21  C2  C1  N1    -0.28  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

