# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun Mar 20 23:40:44 2022
#   Inital geometry file: a 61 line input string
#   Ligand name: N-formyl-L-isoleucine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC[C@H](C)[C@H](NC=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
 QIL  QIL  'N-formyl-L-isoleucine    '  L-peptide  23  11  .  2012-08-28  2022-03-23
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_QIL
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
 QIL  C     C  C      0   0.411  25.5957  20.3911  11.0518
 QIL  N     N  NH1    0  -0.580  24.8153  18.9767   9.2386
 QIL  O     O  O      0  -0.603  24.9472  21.3559  10.5969
 QIL  CA    C  CH1    0  -0.165  25.9988  19.3168  10.0079
 QIL  CB    C  CH1    0  -0.219  27.1329  19.8224   9.0942
 QIL  CG1   C  CH2    0  -0.408  27.5400  18.7585   8.0723
 QIL  CG2   C  CH3    0  -0.670  28.3286  20.2773   9.9270
 QIL  O1    O  O      0  -0.500  24.8611  16.6964   9.3626
 QIL  OXT   O  OC    -1  -0.594  25.9560  20.2068  12.2275
 QIL  H     H  HNH1   0   0.386  24.2479  19.7571   8.9434
 QIL  HA    H  HCH1   0   0.220  26.3374  18.4124  10.5171
 QIL  HB    H  HCH1   0   0.203  26.7453  20.6900   8.5452
 QIL  HD11  H  HCH3   0   0.226  28.7173  18.4690   6.2782
 QIL  HD12  H  HCH3   0   0.214  28.1368  20.1164   6.4892
 QIL  HD13  H  HCH3   0   0.219  29.4914  19.5265   7.4460
 QIL  HG12  H  HCH2   0   0.205  27.9564  17.8958   8.6035
 QIL  HG13  H  HCH2   0   0.223  26.6485  18.3966   7.5557
 QIL  HG21  H  HCH3   0   0.230  29.1416  20.6357   9.2962
 QIL  HG22  H  HCH3   0   0.233  28.0728  21.0926  10.6028
 QIL  HG23  H  HCH3   0   0.212  28.7179  19.4542  10.5309
 QIL  HN    H  H      0   0.186  23.3881  17.7771   8.4697
 QIL  CD1   C  CH3    0  -0.665  28.5280  19.2459   7.0198
 QIL  CN    C  C1     0   0.239  24.3423  17.7485   9.0202

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
 QIL  C     OXT   deloc   1.243  0.020  1.243
 QIL  N     CA    single  1.458  0.019  1.458
 QIL  O     C     deloc   1.231  0.020  1.231
 QIL  CA    C     single  1.525  0.021  1.525
 QIL  CA    HA    single  0.970  0.020  0.970
 QIL  CB    CA    single  1.540  0.027  1.540
 QIL  CB    CG2   single  1.527  0.020  1.527
 QIL  CD1   HD12  single  0.970  0.020  1.090
 QIL  CD1   CG1   single  1.524  0.020  1.524
 QIL  CG1   CB    single  1.530  0.020  1.530
 QIL  CG1   HG13  single  0.970  0.020  1.090
 QIL  CG2   HG21  single  0.970  0.020  1.090
 QIL  CG2   HG22  single  0.970  0.020  1.090
 QIL  H     N     single  0.860  0.020  0.860
 QIL  HB    CB    single  0.970  0.020  1.090
 QIL  HD11  CD1   single  0.970  0.020  1.090
 QIL  HG12  CG1   single  0.970  0.020  1.090
 QIL  HD13  CD1   single  0.970  0.020  1.090
 QIL  HG23  CG2   single  0.970  0.020  1.090
 QIL  CN    N     single  1.334  0.020  1.334
 QIL  CN    O1    double  1.222  0.020  1.222
 QIL  HN    CN    single  0.930  0.020  1.080

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
 QIL  OXT   C    CA    117.27  3.000
 QIL  CA    C    O     120.80  1.700
 QIL  OXT   C    O     127.57  3.000
 QIL  H     N    CN    117.70  3.000
 QIL  CN    N    CA    126.25  3.000
 QIL  H     N    CA    114.00  3.000
 QIL  HA    CA   CB    109.00  3.000
 QIL  CB    CA   N     111.50  1.700
 QIL  HA    CA   N     110.00  3.000
 QIL  CB    CA   C     111.60  2.000
 QIL  HA    CA   C     109.00  3.000
 QIL  N     CA   C     111.00  2.800
 QIL  HB    CB   CG2   108.30  3.000
 QIL  HB    CB   CG1   108.03  3.000
 QIL  CG2   CB   CG1   111.29  3.000
 QIL  HB    CB   CA    107.21  3.000
 QIL  CG1   CB   CA    111.31  3.000
 QIL  CG2   CB   CA    110.52  3.000
 QIL  HG13  CG1  HG12  106.19  3.000
 QIL  HG12  CG1  CD1   109.90  3.000
 QIL  HG13  CG1  CD1   107.97  3.000
 QIL  HG12  CG1  CB    108.96  3.000
 QIL  HG13  CG1  CB    109.22  3.000
 QIL  CD1   CG1  CB    114.29  3.000
 QIL  HG23  CG2  HG22  107.73  3.000
 QIL  HG23  CG2  HG21  107.57  3.000
 QIL  HG22  CG2  HG21  106.75  3.000
 QIL  HG23  CG2  CB    110.86  3.000
 QIL  HG22  CG2  CB    112.18  3.000
 QIL  HG21  CG2  CB    111.50  3.000
 QIL  HD13  CD1  HD12  107.54  3.000
 QIL  HD13  CD1  HD11  107.20  3.000
 QIL  HD12  CD1  HD11  107.44  3.000
 QIL  HD13  CD1  CG1   112.67  3.000
 QIL  HD11  CD1  CG1   110.75  3.000
 QIL  HD12  CD1  CG1   111.00  3.000
 QIL  HN    CN   O1    122.00  3.000
 QIL  HN    CN   N     111.40  3.000
 QIL  O1    CN   N     126.60  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
 QIL  CONST_01  O1    CN   N    CA    0.00   0.0  0
 QIL  CONST_02  H     N    CN   O1  180.00   0.0  0
 QIL  Var_01    HD12  CD1  CG1  CB  -56.27  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
 QIL  chir_01  CA  N   C    CB   positiv
 QIL  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
 QIL  plan-1  N    0.020
 QIL  plan-1  CA   0.020
 QIL  plan-1  O1   0.020
 QIL  plan-1  H    0.020
 QIL  plan-1  HN   0.020
 QIL  plan-1  CN   0.020
 QIL  plan-2  C    0.020
 QIL  plan-2  O    0.020
 QIL  plan-2  CA   0.020
 QIL  plan-2  OXT  0.020

