# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Mar 19 00:54:02 2022
#   Inital geometry file: a 60 line input string
#   Ligand name: methyl L-norleucinate
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCCC[C@H](N)C(=O)OC
#
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
 NLO  NLO  'methyl L-norleucinate    '  L-peptide  25  10  .  2019-03-22  2022-03-23
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_NLO
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
 NLO  N    N  NH2   0  -0.777  33.7420  5.9738  10.9582
 NLO  CA   C  CH1   0  -0.195  34.9785  5.4806  10.3849
 NLO  C    C  C     0   0.567  36.1153  6.4902  10.4772
 NLO  O    O  O     0  -0.447  35.9861  7.6687  10.2537
 NLO  CB   C  CH2   0  -0.432  34.7421  5.1069   8.9173
 NLO  CG   C  CH2   0  -0.435  35.9323  4.4657   8.2134
 NLO  CD   C  CH2   0  -0.424  35.6160  4.0101   6.7899
 NLO  CE   C  CH3   0  -0.665  34.6014  2.8769   6.7070
 NLO  OH   O  O2    0  -0.448  37.2684  5.9316  10.8197
 NLO  C1   C  CH3   0  -0.425  38.4155  6.7786  10.8942
 NLO  H    H  HNH2  0   0.352  33.8663  6.1872  11.9402
 NLO  H2   H  HNH2  0   0.343  33.4742  6.8417  10.5093
 NLO  HA   H  HCH1  0   0.253  35.2699  4.5774  10.9270
 NLO  HB2  H  HCH2  0   0.243  33.8881  4.4263   8.9110
 NLO  HB3  H  HCH2  0   0.222  34.4292  6.0018   8.3679
 NLO  HG2  H  HCH2  0   0.228  36.7674  5.1700   8.1671
 NLO  HG3  H  HCH2  0   0.215  36.2853  3.6091   8.7973
 NLO  HD2  H  HCH2  0   0.212  35.2604  4.8656   6.2072
 NLO  HD3  H  HCH2  0   0.223  36.5459  3.6893   6.3139
 NLO  HE1  H  HCH3  0   0.228  34.4595  2.5531   5.6754
 NLO  HE2  H  HCH3  0   0.216  34.9342  2.0099   7.2813
 NLO  HE3  H  HCH3  0   0.220  33.6236  3.1702   7.0907
 NLO  H11  H  HCH3  0   0.237  38.6322  7.2420   9.9318
 NLO  H12  H  HCH3  0   0.249  39.2438  6.1366  11.1792
 NLO  H13  H  HCH3  0   0.238  38.2864  7.5570  11.6458

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
 NLO  N   CA   single  1.458  0.019  1.458
 NLO  N   H    single  0.860  0.020  0.860
 NLO  N   H2   single  0.890  0.020  1.040
 NLO  CA  C    single  1.525  0.021  1.525
 NLO  CA  CB   single  1.530  0.020  1.530
 NLO  CA  HA   single  0.970  0.020  0.970
 NLO  C   O    double  1.231  0.020  1.231
 NLO  C   OH   single  1.326  0.020  1.326
 NLO  CB  CG   single  1.524  0.020  1.524
 NLO  CB  HB2  single  0.970  0.020  1.090
 NLO  CB  HB3  single  0.970  0.020  1.090
 NLO  CG  CD   single  1.528  0.020  1.528
 NLO  CG  HG2  single  0.970  0.020  1.090
 NLO  CG  HG3  single  0.970  0.020  1.090
 NLO  CD  CE   single  1.523  0.020  1.523
 NLO  CD  HD2  single  0.970  0.020  1.090
 NLO  CD  HD3  single  0.970  0.020  1.090
 NLO  CE  HE1  single  0.970  0.020  1.090
 NLO  CE  HE2  single  0.970  0.020  1.090
 NLO  CE  HE3  single  0.970  0.020  1.090
 NLO  OH  C1   single  1.428  0.020  1.428
 NLO  C1  H11  single  0.970  0.020  1.090
 NLO  C1  H12  single  0.970  0.020  1.090
 NLO  C1  H13  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
 NLO  H2   N   H    106.36  3.000
 NLO  H2   N   CA   109.98  3.000
 NLO  H    N   CA   114.00  3.000
 NLO  HA   CA  CB   109.00  3.000
 NLO  HA   CA  C    109.00  3.000
 NLO  CB   CA  C    110.10  1.900
 NLO  HA   CA  N    110.00  3.000
 NLO  CB   CA  N    110.50  1.700
 NLO  C    CA  N    111.00  2.800
 NLO  OH   C   O    123.53  3.000
 NLO  OH   C   CA   112.67  3.000
 NLO  O    C   CA   120.80  1.700
 NLO  HB3  CB  HB2  106.43  3.000
 NLO  HB3  CB  CG   109.58  3.000
 NLO  HB2  CB  CG   110.24  3.000
 NLO  HB3  CB  CA   108.96  3.000
 NLO  HB2  CB  CA   106.14  3.000
 NLO  CG   CB  CA   115.11  3.000
 NLO  HG3  CG  HG2  106.27  3.000
 NLO  HG3  CG  CD   109.29  3.000
 NLO  HG2  CG  CD   108.11  3.000
 NLO  HG3  CG  CB   109.54  3.000
 NLO  HG2  CG  CB   110.18  3.000
 NLO  CD   CG  CB   113.21  3.000
 NLO  HD3  CD  HD2  105.91  3.000
 NLO  HD3  CD  CE   108.95  3.000
 NLO  HD2  CD  CE   109.64  3.000
 NLO  HD3  CD  CG   108.49  3.000
 NLO  HD2  CD  CG   109.28  3.000
 NLO  CE   CD  CG   114.23  3.000
 NLO  HE3  CE  HE2  107.57  3.000
 NLO  HE3  CE  HE1  107.22  3.000
 NLO  HE2  CE  HE1  107.55  3.000
 NLO  HE3  CE  CD   112.21  3.000
 NLO  HE2  CE  CD   111.04  3.000
 NLO  HE1  CE  CD   111.04  3.000
 NLO  C1   OH  C    117.52  3.000
 NLO  H13  C1  H12  109.37  3.000
 NLO  H13  C1  H11  109.20  3.000
 NLO  H12  C1  H11  109.35  3.000
 NLO  H13  C1  OH   111.38  3.000
 NLO  H12  C1  OH   106.01  3.000
 NLO  H11  C1  OH   111.46  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
 NLO  Var_01  CD   CG  CB  CA   175.42  30.0  3
 NLO  Var_02  CE   CD  CG  CB   -65.78  30.0  3
 NLO  Var_03  H11  C1  OH  C    -60.75  30.0  3
 NLO  Var_04  HE1  CE  CD  CG  -176.59  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
 NLO  chir_01  CA  N  C  CB  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
 NLO  plan-1  CA  0.020
 NLO  plan-1  C   0.020
 NLO  plan-1  O   0.020
 NLO  plan-1  OH  0.020

