# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Mar 18 10:38:43 2022
#   Inital geometry file: a 60 line input string
#   Ligand name: N-methyl-L-isoleucine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC[C@H](C)[C@H](NC)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
 IML  IML  'N-methyl-L-isoleucine    '  L-peptide  24  10  .  2012-08-28  2022-03-22
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_IML
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
 IML  N     N  NH1    0  -0.593   8.8791  38.7337  14.9830
 IML  CA    C  CH1    0  -0.180   7.7111  39.4251  14.4265
 IML  C     C  C      0   0.407   6.4452  39.1124  15.2762
 IML  O     O  O      0  -0.602   5.6121  38.2959  14.8323
 IML  OXT   O  OC    -1  -0.616   6.4040  39.6760  16.3918
 IML  CB    C  CH1    0  -0.231   7.5481  39.1720  12.9253
 IML  CN    C  CH3    0  -0.525   8.7831  37.2878  15.0383
 IML  CG2   C  CH3    0  -0.663   6.5167  40.1357  12.3390
 IML  CG1   C  CH2    0  -0.401   8.8691  39.2525  12.1491
 IML  CD1   C  CH3    0  -0.671   9.6285  40.5670  12.2756
 IML  H     H  HNH1   0   0.333   9.0189  39.0810  15.9233
 IML  HA    H  HCH1   0   0.198   7.9272  40.4931  14.5536
 IML  HB    H  HCH1   0   0.203   7.1576  38.1593  12.7825
 IML  HN1   H  HCH3   0   0.220   9.6922  36.8885  15.4899
 IML  HN2   H  HCH3   0   0.192   7.9320  36.8937  15.6092
 IML  HN3   H  HCH3   0   0.217   8.7170  36.8740  14.0311
 IML  HG21  H  HCH3   0   0.214   6.3895  39.9677  11.2674
 IML  HG22  H  HCH3   0   0.226   5.5418  40.0112  12.8080
 IML  HG23  H  HCH3   0   0.207   6.8156  41.1778  12.4729
 IML  HG12  H  HCH2   0   0.215   9.5250  38.4369  12.4604
 IML  HG13  H  HCH2   0   0.203   8.6509  39.0688  11.0917
 IML  HD11  H  HCH3   0   0.219  10.5376  40.5462  11.6724
 IML  HD12  H  HCH3   0   0.212   9.0386  41.4197  11.9363
 IML  HD13  H  HCH3   0   0.218   9.9270  40.7561  13.3068

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
 IML  N    CA    single  1.458  0.019  1.458
 IML  N    CN    single  1.450  0.020  1.450
 IML  N    H     single  0.860  0.020  0.860
 IML  CA   C     single  1.525  0.021  1.525
 IML  CA   CB    single  1.540  0.027  1.540
 IML  CA   HA    single  0.970  0.020  0.970
 IML  C    O     deloc   1.231  0.020  1.231
 IML  C    OXT   deloc   1.251  0.020  1.251
 IML  CB   CG2   single  1.529  0.020  1.529
 IML  CB   CG1   single  1.534  0.020  1.534
 IML  CB   HB    single  0.970  0.020  1.090
 IML  CN   HN1   single  0.970  0.020  1.090
 IML  CN   HN2   single  0.970  0.020  1.090
 IML  CN   HN3   single  0.970  0.020  1.090
 IML  CG2  HG21  single  0.970  0.020  1.090
 IML  CG2  HG22  single  0.970  0.020  1.090
 IML  CG2  HG23  single  0.970  0.020  1.090
 IML  CG1  CD1   single  1.523  0.020  1.523
 IML  CG1  HG12  single  0.970  0.020  1.090
 IML  CG1  HG13  single  0.970  0.020  1.090
 IML  CD1  HD11  single  0.970  0.020  1.090
 IML  CD1  HD12  single  0.970  0.020  1.090
 IML  CD1  HD13  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
 IML  H     N    CN    108.41  3.000
 IML  H     N    CA    114.00  3.000
 IML  CN    N    CA    115.57  3.000
 IML  HA    CA   CB    109.00  3.000
 IML  HA    CA   C     109.00  3.000
 IML  CB    CA   C     111.60  2.000
 IML  HA    CA   N     110.00  3.000
 IML  CB    CA   N     111.50  1.700
 IML  C     CA   N     111.00  2.800
 IML  OXT   C    O     126.17  3.000
 IML  OXT   C    CA    115.04  3.000
 IML  O     C    CA    120.80  1.700
 IML  HB    CB   CG1   106.84  3.000
 IML  HB    CB   CG2   107.01  3.000
 IML  CG1   CB   CG2   110.72  3.000
 IML  HB    CB   CA    108.59  3.000
 IML  CG1   CB   CA    113.31  3.000
 IML  CG2   CB   CA    110.10  3.000
 IML  HN3   CN   HN2   107.28  3.000
 IML  HN3   CN   HN1   107.09  3.000
 IML  HN2   CN   HN1   107.42  3.000
 IML  HN3   CN   N     110.30  3.000
 IML  HN2   CN   N     115.41  3.000
 IML  HN1   CN   N     109.00  3.000
 IML  HG23  CG2  HG22  107.53  3.000
 IML  HG23  CG2  HG21  107.40  3.000
 IML  HG22  CG2  HG21  107.50  3.000
 IML  HG23  CG2  CB    111.70  3.000
 IML  HG22  CG2  CB    111.51  3.000
 IML  HG21  CG2  CB    110.97  3.000
 IML  HG13  CG1  HG12  105.64  3.000
 IML  HG13  CG1  CD1   108.92  3.000
 IML  HG12  CG1  CD1   108.75  3.000
 IML  HG13  CG1  CB    107.95  3.000
 IML  HG12  CG1  CB    109.50  3.000
 IML  CD1   CG1  CB    115.62  3.000
 IML  HD13  CD1  HD12  107.86  3.000
 IML  HD13  CD1  HD11  107.34  3.000
 IML  HD12  CD1  HD11  107.06  3.000
 IML  HD13  CD1  CG1   111.39  3.000
 IML  HD12  CD1  CG1   112.28  3.000
 IML  HD11  CD1  CG1   110.67  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
 IML  Var_01  HN1   CN   N    CA  -178.59  30.0  3
 IML  Var_02  HD11  CD1  CG1  CB  -178.45  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
 IML  chir_01  CA  N   C    CB   positiv
 IML  chir_02  CB  CA  CG2  CG1  negativ

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
 IML  plan-1  CA   0.020
 IML  plan-1  C    0.020
 IML  plan-1  O    0.020
 IML  plan-1  OXT  0.020

