# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon Apr 20 15:32:28 2020
#   Inital geometry file: a 147 line input string
#   Ligand name: N-acetyl-L-leucyl-N-[(1S)-1-formylpentyl]-L-leucinamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(C)=O)C=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
 CIB  CIB  N-acetyl-L-leucyl-N-[(1S)-1-formylpentyl]-L-leucinamide  ligand  64  27  .  2022-03-15  2022-03-15
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_CIB
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
 CIB  N1    N  NH1   0  -0.630   0.4079   1.2076  -3.8308
 CIB  CA1   C  CH1   0  -0.231  -0.0896   0.1527  -2.9869
 CIB  C1    C  C     0   0.576  -0.4143   0.6817  -1.5833
 CIB  O1    O  O     0  -0.474  -0.0862   1.7932  -1.2079
 CIB  CB1   C  CH2   0  -0.419   0.8189  -1.0863  -2.9097
 CIB  CG1   C  CH1   0  -0.232   1.2744  -1.6307  -4.2626
 CIB  CD1   C  CH3   0  -0.651   2.1634  -2.8506  -4.0395
 CIB  CD2   C  CH3   0  -0.664   0.0986  -1.9795  -5.1694
 CIB  C10   C  C     0   0.532   1.6043   1.8132  -3.7014
 CIB  C25   C  CH3   0  -0.778   1.8139   3.0009  -4.6102
 CIB  O28   O  O     0  -0.501   2.4712   1.4432  -2.9241
 CIB  N2    N  NH1   0  -0.623  -1.1025  -0.1873  -0.8195
 CIB  CA2   C  CH1   0  -0.257  -1.3684   0.0087   0.5805
 CIB  C2    C  C     0   0.587  -0.3745  -0.7961   1.4155
 CIB  O2    O  O     0  -0.483   0.0816  -1.8569   1.0229
 CIB  CB2   C  CH2   0  -0.412  -2.7913  -0.4302   0.9436
 CIB  CG2   C  CH1   0  -0.232  -3.8925   0.2853   0.1612
 CIB  CD3   C  CH3   0  -0.652  -5.2533  -0.2457   0.6015
 CIB  CD4   C  CH3   0  -0.667  -3.8306   1.8007   0.3233
 CIB  N3    N  NH1   0  -0.633  -0.0734  -0.2594   2.6101
 CIB  CA3   C  CH1   0  -0.188   0.6592  -0.9804   3.6131
 CIB  C3    C  C1    0   0.185  -0.1825  -2.0577   4.2592
 CIB  O3    O  O     0  -0.363  -1.3435  -2.2555   4.0177
 CIB  CB3   C  CH2   0  -0.464   1.2124  -0.0450   4.6897
 CIB  CG3   C  CH2   0  -0.406   2.2182   0.9632   4.1457
 CIB  CE3   C  CH3   0  -0.663   3.8715   2.7983   4.7069
 CIB  C19   C  CH2   0  -0.422   2.8814   1.7769   5.2490
 CIB  HN1   H  HNH1  0   0.403  -0.2599   1.6298  -4.4536
 CIB  HA1   H  HCH1  0   0.291  -1.0366  -0.1576  -3.4370
 CIB  HB11  H  HCH2  0   0.247   1.6895  -0.8658  -2.2918
 CIB  HB12  H  HCH2  0   0.226   0.2667  -1.8774  -2.3928
 CIB  HG1   H  HCH1  0   0.225   1.8767  -0.8665  -4.7638
 CIB  HD11  H  HCH3  0   0.227   2.5416  -3.2417  -4.9851
 CIB  HD12  H  HCH3  0   0.225   3.0232  -2.6068  -3.4131
 CIB  HD13  H  HCH3  0   0.214   1.6096  -3.6526  -3.5455
 CIB  HD21  H  HCH3  0   0.215  -0.5714  -2.6959  -4.6864
 CIB  HD22  H  HCH3  0   0.227  -0.4909  -1.1011  -5.4379
 CIB  HD23  H  HCH3  0   0.231   0.4450  -2.4299  -6.1011
 CIB  H251  H  HCH3  0   0.262   2.7849   2.9221  -5.0970
 CIB  H252  H  HCH3  0   0.248   1.0482   3.1089  -5.3761
 CIB  H253  H  HCH3  0   0.267   1.8242   3.9116  -4.0098
 CIB  HN2   H  HNH1  0   0.401  -1.3142  -1.0982  -1.1966
 CIB  HA2   H  HCH1  0   0.281  -1.2519   1.0712   0.7989
 CIB  HB21  H  HCH2  0   0.241  -2.8811  -1.5104   0.7878
 CIB  HB22  H  HCH2  0   0.238  -2.9373  -0.2627   2.0152
 CIB  HG2   H  HCH1  0   0.224  -3.7636   0.0497  -0.9005
 CIB  HD31  H  HCH3  0   0.228  -6.0600   0.2192   0.0329
 CIB  HD32  H  HCH3  0   0.226  -5.3267  -1.3257   0.4615
 CIB  HD33  H  HCH3  0   0.215  -5.4286  -0.0354   1.6592
 CIB  HD41  H  HCH3  0   0.216  -3.9107   2.0852   1.3758
 CIB  HD42  H  HCH3  0   0.230  -2.9033   2.2240  -0.0662
 CIB  HD43  H  HCH3  0   0.232  -4.6533   2.2786  -0.2110
 CIB  HN3   H  HNH1  0   0.406  -0.5282   0.5975   2.8856
 CIB  HA3   H  HCH1  0   0.284   1.5105  -1.4920   3.1488
 CIB  H3    H  H     0   0.205   0.3661  -2.6698   4.9978
 CIB  HB31  H  HCH2  0   0.250   1.6947  -0.6605   5.4544
 CIB  HB32  H  HCH2  0   0.246   0.3866   0.4734   5.1874
 CIB  HG31  H  HCH2  0   0.222   1.7275   1.6424   3.4421
 CIB  HG32  H  HCH2  0   0.220   2.9850   0.4315   3.5727
 CIB  HE31  H  HCH3  0   0.229   4.3516   3.3554   5.5119
 CIB  HE32  H  HCH3  0   0.218   4.6576   2.3145   4.1242
 CIB  HE33  H  HCH3  0   0.218   3.3766   3.5200   4.0543
 CIB  H191  H  HCH2  0   0.216   3.3928   1.0990   5.9390
 CIB  H192  H  HCH2  0   0.216   2.1135   2.2877   5.8377

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
 CIB  N1   CA1   single  1.440  0.020  1.440
 CIB  N1   C10   single  1.347  0.020  1.347
 CIB  N1   HN1   single  0.860  0.020  1.020
 CIB  CA1  C1    single  1.535  0.020  1.535
 CIB  CA1  CB1   single  1.538  0.020  1.538
 CIB  CA1  HA1   single  0.970  0.020  1.090
 CIB  C1   O1    double  1.218  0.020  1.218
 CIB  C1   N2    single  1.346  0.020  1.346
 CIB  CB1  CG1   single  1.528  0.020  1.528
 CIB  CB1  HB11  single  0.970  0.020  1.090
 CIB  CB1  HB12  single  0.970  0.020  1.090
 CIB  CG1  CD1   single  1.526  0.020  1.526
 CIB  CG1  CD2   single  1.525  0.020  1.525
 CIB  CG1  HG1   single  0.970  0.020  1.090
 CIB  CD1  HD11  single  0.970  0.020  1.090
 CIB  CD1  HD12  single  0.970  0.020  1.090
 CIB  CD1  HD13  single  0.970  0.020  1.090
 CIB  CD2  HD21  single  0.970  0.020  1.090
 CIB  CD2  HD22  single  0.970  0.020  1.090
 CIB  CD2  HD23  single  0.970  0.020  1.090
 CIB  C10  C25   single  1.510  0.020  1.510
 CIB  C10  O28   double  1.222  0.020  1.222
 CIB  C25  H251  single  0.970  0.020  1.090
 CIB  C25  H252  single  0.970  0.020  1.090
 CIB  C25  H253  single  0.970  0.020  1.090
 CIB  N2   CA2   single  1.438  0.020  1.438
 CIB  N2   HN2   single  0.860  0.020  1.020
 CIB  CA2  C2    single  1.527  0.020  1.527
 CIB  CA2  CB2   single  1.533  0.020  1.533
 CIB  CA2  HA2   single  0.970  0.020  1.090
 CIB  C2   O2    double  1.220  0.020  1.220
 CIB  C2   N3    single  1.344  0.020  1.344
 CIB  CB2  CG2   single  1.529  0.020  1.529
 CIB  CB2  HB21  single  0.970  0.020  1.090
 CIB  CB2  HB22  single  0.970  0.020  1.090
 CIB  CG2  CD3   single  1.526  0.020  1.526
 CIB  CG2  CD4   single  1.525  0.020  1.525
 CIB  CG2  HG2   single  0.970  0.020  1.090
 CIB  CD3  HD31  single  0.970  0.020  1.090
 CIB  CD3  HD32  single  0.970  0.020  1.090
 CIB  CD3  HD33  single  0.970  0.020  1.090
 CIB  CD4  HD41  single  0.970  0.020  1.090
 CIB  CD4  HD42  single  0.970  0.020  1.090
 CIB  CD4  HD43  single  0.970  0.020  1.090
 CIB  N3   CA3   single  1.436  0.020  1.436
 CIB  N3   HN3   single  0.860  0.020  1.020
 CIB  CA3  C3    single  1.512  0.020  1.512
 CIB  CA3  CB3   single  1.530  0.020  1.530
 CIB  CA3  HA3   single  0.970  0.020  1.090
 CIB  C3   O3    double  1.202  0.020  1.202
 CIB  C3   H3    single  0.930  0.020  1.080
 CIB  CB3  CG3   single  1.525  0.020  1.525
 CIB  CB3  HB31  single  0.970  0.020  1.090
 CIB  CB3  HB32  single  0.970  0.020  1.090
 CIB  CG3  C19   single  1.523  0.020  1.523
 CIB  CG3  HG31  single  0.970  0.020  1.090
 CIB  CG3  HG32  single  0.970  0.020  1.090
 CIB  CE3  C19   single  1.522  0.020  1.522
 CIB  CE3  HE31  single  0.970  0.020  1.090
 CIB  CE3  HE32  single  0.970  0.020  1.090
 CIB  CE3  HE33  single  0.970  0.020  1.090
 CIB  C19  H191  single  0.970  0.020  1.090
 CIB  C19  H192  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
 CIB  HN1   N1   C10   117.41  3.000
 CIB  HN1   N1   CA1   116.17  3.000
 CIB  C10   N1   CA1   125.45  3.000
 CIB  HA1   CA1  CB1   107.67  3.000
 CIB  HA1   CA1  C1    106.92  3.000
 CIB  CB1   CA1  C1    110.90  3.000
 CIB  HA1   CA1  N1    105.42  3.000
 CIB  CB1   CA1  N1    114.55  3.000
 CIB  C1    CA1  N1    110.90  3.000
 CIB  N2    C1   O1    123.50  3.000
 CIB  N2    C1   CA1   113.86  3.000
 CIB  O1    C1   CA1   122.64  3.000
 CIB  HB12  CB1  HB11  106.35  3.000
 CIB  HB12  CB1  CG1   108.12  3.000
 CIB  HB11  CB1  CG1   109.63  3.000
 CIB  HB12  CB1  CA1   107.93  3.000
 CIB  HB11  CB1  CA1   109.71  3.000
 CIB  CG1   CB1  CA1   114.75  3.000
 CIB  HG1   CG1  CD2   108.16  3.000
 CIB  HG1   CG1  CD1   107.73  3.000
 CIB  CD2   CG1  CD1   110.68  3.000
 CIB  HG1   CG1  CB1   108.71  3.000
 CIB  CD2   CG1  CB1   112.22  3.000
 CIB  CD1   CG1  CB1   109.21  3.000
 CIB  HD13  CD1  HD12  107.69  3.000
 CIB  HD13  CD1  HD11  107.72  3.000
 CIB  HD12  CD1  HD11  107.73  3.000
 CIB  HD13  CD1  CG1   110.95  3.000
 CIB  HD12  CD1  CG1   111.37  3.000
 CIB  HD11  CD1  CG1   111.21  3.000
 CIB  HD23  CD2  HD22  107.07  3.000
 CIB  HD23  CD2  HD21  107.53  3.000
 CIB  HD22  CD2  HD21  107.76  3.000
 CIB  HD23  CD2  CG1   110.94  3.000
 CIB  HD22  CD2  CG1   112.24  3.000
 CIB  HD21  CD2  CG1   111.08  3.000
 CIB  O28   C10  C25   121.50  3.000
 CIB  O28   C10  N1    123.72  3.000
 CIB  C25   C10  N1    114.77  3.000
 CIB  H253  C25  H252  108.12  3.000
 CIB  H253  C25  H251  107.34  3.000
 CIB  H252  C25  H251  108.65  3.000
 CIB  H253  C25  C10   109.07  3.000
 CIB  H252  C25  C10   113.82  3.000
 CIB  H251  C25  C10   109.63  3.000
 CIB  HN2   N2   CA2   116.63  3.000
 CIB  HN2   N2   C1    118.57  3.000
 CIB  CA2   N2   C1    123.97  3.000
 CIB  HA2   CA2  CB2   109.31  3.000
 CIB  HA2   CA2  C2    109.52  3.000
 CIB  CB2   CA2  C2    108.89  3.000
 CIB  HA2   CA2  N2    107.93  3.000
 CIB  CB2   CA2  N2    111.30  3.000
 CIB  C2    CA2  N2    109.88  3.000
 CIB  N3    C2   O2    123.35  3.000
 CIB  N3    C2   CA2   114.92  3.000
 CIB  O2    C2   CA2   121.71  3.000
 CIB  HB22  CB2  HB21  106.22  3.000
 CIB  HB22  CB2  CG2   109.47  3.000
 CIB  HB21  CB2  CG2   109.25  3.000
 CIB  HB22  CB2  CA2   108.18  3.000
 CIB  HB21  CB2  CA2   108.96  3.000
 CIB  CG2   CB2  CA2   114.43  3.000
 CIB  HG2   CG2  CD4   108.18  3.000
 CIB  HG2   CG2  CD3   108.05  3.000
 CIB  CD4   CG2  CD3   110.57  3.000
 CIB  HG2   CG2  CB2   108.10  3.000
 CIB  CD4   CG2  CB2   112.42  3.000
 CIB  CD3   CG2  CB2   109.39  3.000
 CIB  HD33  CD3  HD32  107.69  3.000
 CIB  HD33  CD3  HD31  107.68  3.000
 CIB  HD32  CD3  HD31  107.76  3.000
 CIB  HD33  CD3  CG2   110.82  3.000
 CIB  HD32  CD3  CG2   111.55  3.000
 CIB  HD31  CD3  CG2   111.15  3.000
 CIB  HD43  CD4  HD42  107.22  3.000
 CIB  HD43  CD4  HD41  107.58  3.000
 CIB  HD42  CD4  HD41  107.75  3.000
 CIB  HD43  CD4  CG2   110.64  3.000
 CIB  HD42  CD4  CG2   112.46  3.000
 CIB  HD41  CD4  CG2   110.97  3.000
 CIB  HN3   N3   CA3   117.77  3.000
 CIB  HN3   N3   C2    118.76  3.000
 CIB  CA3   N3   C2    122.32  3.000
 CIB  HA3   CA3  CB3   107.62  3.000
 CIB  HA3   CA3  C3    106.30  3.000
 CIB  CB3   CA3  C3    109.65  3.000
 CIB  HA3   CA3  N3    109.54  3.000
 CIB  CB3   CA3  N3    111.65  3.000
 CIB  C3    CA3  N3    111.85  3.000
 CIB  H3    C3   O3    121.51  3.000
 CIB  H3    C3   CA3   113.82  3.000
 CIB  O3    C3   CA3   124.67  3.000
 CIB  HB32  CB3  HB31  106.33  3.000
 CIB  HB32  CB3  CG3   110.29  3.000
 CIB  HB31  CB3  CG3   109.32  3.000
 CIB  HB32  CB3  CA3   109.68  3.000
 CIB  HB31  CB3  CA3   107.90  3.000
 CIB  CG3   CB3  CA3   113.07  3.000
 CIB  HG32  CG3  HG31  106.20  3.000
 CIB  HG32  CG3  C19   109.48  3.000
 CIB  HG31  CG3  C19   109.24  3.000
 CIB  HG32  CG3  CB3   109.12  3.000
 CIB  HG31  CG3  CB3   110.13  3.000
 CIB  C19   CG3  CB3   112.46  3.000
 CIB  HE33  CE3  HE32  107.49  3.000
 CIB  HE33  CE3  HE31  107.65  3.000
 CIB  HE32  CE3  HE31  107.66  3.000
 CIB  HE33  CE3  C19   111.20  3.000
 CIB  HE32  CE3  C19   111.17  3.000
 CIB  HE31  CE3  C19   111.48  3.000
 CIB  H192  C19  H191  106.14  3.000
 CIB  H192  C19  CE3   109.57  3.000
 CIB  H191  C19  CE3   109.65  3.000
 CIB  H192  C19  CG3   109.48  3.000
 CIB  H191  C19  CG3   109.23  3.000
 CIB  CE3   C19  CG3   112.56  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
 CIB  CONST_01  C25   C10  N1   CA1   180.00   0.0  0
 CIB  CONST_02  O28   C10  N1   CA1     0.00   0.0  0
 CIB  CONST_03  CA2   N2   C1   CA1   180.00   0.0  0
 CIB  CONST_04  CA2   N2   C1   O1      0.00   0.0  0
 CIB  CONST_05  CA3   N3   C2   CA2   180.00   0.0  0
 CIB  CONST_06  CA3   N3   C2   O2      0.00   0.0  0
 CIB  CONST_07  HN2   N2   C1   CA1     0.00   0.0  0
 CIB  CONST_08  HN1   N1   C10  C25     0.00   0.0  0
 CIB  CONST_09  HN3   N3   C2   CA2     0.00   0.0  0
 CIB  Var_01    CD1   CG1  CB1  CA1   179.99  30.0  3
 CIB  Var_02    CD3   CG2  CB2  CA2   179.46  30.0  3
 CIB  Var_03    C19   CG3  CB3  CA3  -173.27  30.0  3
 CIB  Var_04    CE3   C19  CG3  CB3  -179.17  30.0  3
 CIB  Var_05    H251  C25  C10  N1   -132.30  30.0  3
 CIB  Var_06    HD11  CD1  CG1  CB1  -177.64  30.0  3
 CIB  Var_07    HD21  CD2  CG1  CB1   -56.53  30.0  3
 CIB  Var_08    HD31  CD3  CG2  CB2  -177.84  30.0  3
 CIB  Var_09    HD41  CD4  CG2  CB2   -58.22  30.0  3
 CIB  Var_10    HE31  CE3  C19  CG3  -178.75  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
 CIB  chir_01  CA1  N1  C1  CB1  positiv
 CIB  chir_02  CA2  N2  C2  CB2  positiv
 CIB  chir_03  CA3  N3  C3  CB3  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
 CIB  plan-1  CA1  0.020
 CIB  plan-1  C1   0.020
 CIB  plan-1  O1   0.020
 CIB  plan-1  N2   0.020
 CIB  plan-1  CA2  0.020
 CIB  plan-1  HN2  0.020
 CIB  plan-2  CA3  0.020
 CIB  plan-2  C3   0.020
 CIB  plan-2  O3   0.020
 CIB  plan-2  H3   0.020
 CIB  plan-3  N1   0.020
 CIB  plan-3  CA1  0.020
 CIB  plan-3  C10  0.020
 CIB  plan-3  C25  0.020
 CIB  plan-3  O28  0.020
 CIB  plan-3  HN1  0.020
 CIB  plan-4  CA2  0.020
 CIB  plan-4  C2   0.020
 CIB  plan-4  O2   0.020
 CIB  plan-4  N3   0.020
 CIB  plan-4  CA3  0.020
 CIB  plan-4  HN3  0.020

