# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat May  2 19:58:25 2020
#   Inital geometry file: a 130 line input string
#   Ligand name: amino{[4-({N-[(2S)-3-carboxy-2-hydroxypropanoyl]-L-leucyl}amino)butyl]amino}methaniminium
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(C)C[C@H](NC(=O)[C@@H](O)CC(O)=O)C(=O)NCCCCNC(N)=[NH2+]
#
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
 E64  E64  amino{[4-({N-[(2S)-3-carboxy-2-hydroxypropanoyl]-L-leucyl}amino)butyl]amino}methaniminium  ligand  55  25  .  2021-08-09  2021-08-09  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_E64
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
 E64  C1    C  C     0   0.549  13.7103  12.8434  16.5933
 E64  O1    O  O     0  -0.425  12.8526  12.0019  16.5779
 E64  O2    O  OH1   0  -0.583  13.6853  13.7807  17.5386
 E64  C2    C  CH2   0  -0.641  14.8433  12.9242  15.5978
 E64  C3    C  CH1   0  -0.074  14.7656  14.2056  14.7648
 E64  O3    O  OH1   0  -0.653  13.4916  14.2537  14.1813
 E64  C4    C  C     0   0.506  15.9141  14.1792  13.7536
 E64  O4    O  O     0  -0.494  17.0613  14.3734  14.1285
 E64  N1    N  NH1   0  -0.606  15.5530  13.8875  12.5006
 E64  C6    C  CH1   0  -0.244  16.4731  13.7372  11.4033
 E64  C7    C  CH2   0  -0.409  16.2517  12.4060  10.6756
 E64  C8    C  CH1   0  -0.235  16.3995  11.1622  11.5518
 E64  C9    C  CH3   0  -0.652  16.1169   9.9189  10.7140
 E64  C10   C  CH3   0  -0.669  17.7792  11.0711  12.1974
 E64  C11   C  C     0   0.574  16.2843  14.8804  10.4066
 E64  O5    O  O     0  -0.491  15.1807  15.3621  10.2012
 E64  N2    N  NH1   0  -0.625  17.3999  15.2457   9.7602
 E64  C12   C  CH2   0  -0.304  17.4478  16.2404   8.7099
 E64  C13   C  CH2   0  -0.430  17.9767  17.5902   9.1796
 E64  C14   C  CH2   0  -0.473  17.1133  18.2367  10.2532
 E64  C15   C  CH2   0  -0.269  17.6390  19.6105  10.6323
 E64  N3    N  NH1   0  -0.634  16.8070  20.1903  11.6734
 E64  C16   C  C     0   0.825  16.9237  21.4303  12.1265
 E64  N4    N  NH2   0  -0.815  17.8645  22.2333  11.6478
 E64  N5    N  NC2   1  -0.822  16.0870  21.8740  13.0564
 E64  HO2   H  HOH1  0   0.490  14.4567  14.3609  17.5045
 E64  H21   H  HCH2  0   0.308  15.8006  12.8903  16.1234
 E64  H22   H  HCH2  0   0.287  14.7904  12.0517  14.9458
 E64  H3    H  HCH1  0   0.263  14.9447  15.0787  15.4042
 E64  HO3   H  HOH1  0   0.471  13.2811  15.1661  13.9560
 E64  HN1   H  HNH1  0   0.401  14.5689  13.7628  12.3135
 E64  H6    H  HCH1  0   0.279  17.4841  13.7664  11.8123
 E64  H71   H  HCH2  0   0.241  15.2552  12.4150  10.2217
 E64  H72   H  HCH2  0   0.239  16.9671  12.3483   9.8486
 E64  H8    H  HCH1  0   0.223  15.6495  11.2096  12.3492
 E64  H91   H  HCH3  0   0.229  16.1522   9.0157  11.3249
 E64  H92   H  HCH3  0   0.226  15.1309   9.9642  10.2478
 E64  H93   H  HCH3  0   0.215  16.8564   9.8098   9.9169
 E64  H101  H  HCH3  0   0.232  17.8936  10.1263  12.7313
 E64  H102  H  HCH3  0   0.217  18.5672  11.1231  11.4419
 E64  H103  H  HCH3  0   0.230  17.9563  11.8700  12.9186
 E64  HN2   H  HNH1  0   0.402  18.2728  14.8227  10.0331
 E64  H121  H  HCH2  0   0.261  18.0844  15.8595   7.9099
 E64  H122  H  HCH2  0   0.248  16.4455  16.3506   8.2968
 E64  H131  H  HCH2  0   0.232  19.0006  17.4729   9.5472
 E64  H132  H  HCH2  0   0.236  18.0357  18.2459   8.3063
 E64  H141  H  HCH2  0   0.244  16.0834  18.3273   9.8983
 E64  H142  H  HCH2  0   0.241  17.0922  17.6026  11.1437
 E64  H151  H  HCH2  0   0.256  18.6747  19.5303  10.9768
 E64  H152  H  HCH2  0   0.257  17.6301  20.2618   9.7544
 E64  HN3   H  HNH1  0   0.426  16.1194  19.5969  12.1104
 E64  HN41  H  HNH2  0   0.433  17.9603  23.1751  11.9875
 E64  HN42  H  HNH2  0   0.446  18.5965  21.8930  11.0478
 E64  HN51  H  HNC2  0   0.432  15.3090  21.3164  13.3652
 E64  HN52  H  HNC2  0   0.431  16.1571  22.8085  13.4209

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
 E64  C1   O1    double  1.202  0.020  1.202
 E64  C1   O2    single  1.331  0.020  1.331
 E64  C1   C2    single  1.510  0.020  1.510
 E64  O2   HO2   single  0.850  0.020  0.980
 E64  C2   C3    single  1.530  0.020  1.530
 E64  C2   H21   single  0.970  0.020  1.090
 E64  C2   H22   single  0.970  0.020  1.090
 E64  C3   O3    single  1.402  0.020  1.402
 E64  C3   C4    single  1.530  0.020  1.530
 E64  C3   H3    single  0.970  0.020  1.090
 E64  O3   HO3   single  0.850  0.020  0.980
 E64  C4   O4    double  1.222  0.020  1.222
 E64  C4   N1    single  1.336  0.020  1.336
 E64  N1   C6    single  1.440  0.020  1.440
 E64  N1   HN1   single  0.860  0.020  1.020
 E64  C6   C7    single  1.533  0.020  1.533
 E64  C6   C11   single  1.528  0.020  1.528
 E64  C6   H6    single  0.970  0.020  1.090
 E64  C7   C8    single  1.529  0.020  1.529
 E64  C7   H71   single  0.970  0.020  1.090
 E64  C7   H72   single  0.970  0.020  1.090
 E64  C8   C9    single  1.526  0.020  1.526
 E64  C8   C10   single  1.526  0.020  1.526
 E64  C8   H8    single  0.970  0.020  1.090
 E64  C9   H91   single  0.970  0.020  1.090
 E64  C9   H92   single  0.970  0.020  1.090
 E64  C9   H93   single  0.970  0.020  1.090
 E64  C10  H101  single  0.970  0.020  1.090
 E64  C10  H102  single  0.970  0.020  1.090
 E64  C10  H103  single  0.970  0.020  1.090
 E64  C11  O5    double  1.222  0.020  1.222
 E64  C11  N2    single  1.340  0.020  1.340
 E64  N2   C12   single  1.447  0.020  1.447
 E64  N2   HN2   single  0.860  0.020  1.020
 E64  C12  C13   single  1.524  0.020  1.524
 E64  C12  H121  single  0.970  0.020  1.090
 E64  C12  H122  single  0.970  0.020  1.090
 E64  C13  C14   single  1.522  0.020  1.522
 E64  C13  H131  single  0.970  0.020  1.090
 E64  C13  H132  single  0.970  0.020  1.090
 E64  C14  C15   single  1.519  0.020  1.519
 E64  C14  H141  single  0.970  0.020  1.090
 E64  C14  H142  single  0.970  0.020  1.090
 E64  C15  N3    single  1.453  0.020  1.453
 E64  C15  H151  single  0.970  0.020  1.090
 E64  C15  H152  single  0.970  0.020  1.090
 E64  N3   C16   single  1.325  0.020  1.325
 E64  N3   HN3   single  0.860  0.020  1.020
 E64  C16  N4    single  1.326  0.020  1.326
 E64  C16  N5    double  1.327  0.020  1.327
 E64  N4   HN41  single  0.860  0.020  1.020
 E64  N4   HN42  single  0.860  0.020  1.020
 E64  N5   HN51  single  0.860  0.020  1.020
 E64  N5   HN52  single  0.860  0.020  1.020

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
 E64  C2    C1   O2    116.38  3.000
 E64  C2    C1   O1    124.37  3.000
 E64  O2    C1   O1    119.25  3.000
 E64  HO2   O2   C1    112.51  3.000
 E64  H22   C2   H21   107.77  3.000
 E64  H22   C2   C3    110.00  3.000
 E64  H21   C2   C3    109.41  3.000
 E64  H22   C2   C1    108.35  3.000
 E64  H21   C2   C1    109.79  3.000
 E64  C3    C2   C1    111.44  3.000
 E64  H3    C3   C4    106.04  3.000
 E64  H3    C3   O3    111.33  3.000
 E64  C4    C3   O3    114.05  3.000
 E64  H3    C3   C2    109.93  3.000
 E64  C4    C3   C2    107.88  3.000
 E64  O3    C3   C2    107.54  3.000
 E64  HO3   O3   C3    109.17  3.000
 E64  N1    C4   O4    125.15  3.000
 E64  N1    C4   C3    114.87  3.000
 E64  O4    C4   C3    119.93  3.000
 E64  HN1   N1   C6    117.95  3.000
 E64  HN1   N1   C4    117.66  3.000
 E64  C6    N1   C4    124.39  3.000
 E64  H6    C6   C11   109.81  3.000
 E64  H6    C6   C7    109.57  3.000
 E64  C11   C6   C7    108.79  3.000
 E64  H6    C6   N1    107.68  3.000
 E64  C11   C6   N1    109.88  3.000
 E64  C7    C6   N1    111.11  3.000
 E64  H72   C7   H71   106.37  3.000
 E64  H72   C7   C8    109.08  3.000
 E64  H71   C7   C8    109.40  3.000
 E64  H72   C7   C6    108.06  3.000
 E64  H71   C7   C6    108.72  3.000
 E64  C8    C7   C6    114.86  3.000
 E64  H8    C8   C10   108.27  3.000
 E64  H8    C8   C9    107.95  3.000
 E64  C10   C8   C9    110.56  3.000
 E64  H8    C8   C7    108.41  3.000
 E64  C10   C8   C7    112.24  3.000
 E64  C9    C8   C7    109.29  3.000
 E64  H93   C9   H92   107.69  3.000
 E64  H93   C9   H91   107.69  3.000
 E64  H92   C9   H91   107.62  3.000
 E64  H93   C9   C8    110.89  3.000
 E64  H92   C9   C8    111.60  3.000
 E64  H91   C9   C8    111.17  3.000
 E64  H103  C10  H102  107.76  3.000
 E64  H103  C10  H101  107.08  3.000
 E64  H102  C10  H101  107.69  3.000
 E64  H103  C10  C8    112.51  3.000
 E64  H102  C10  C8    110.89  3.000
 E64  H101  C10  C8    110.70  3.000
 E64  N2    C11  O5    124.29  3.000
 E64  N2    C11  C6    114.56  3.000
 E64  O5    C11  C6    121.08  3.000
 E64  HN2   N2   C12   117.15  3.000
 E64  HN2   N2   C11   118.43  3.000
 E64  C12   N2   C11   124.40  3.000
 E64  H122  C12  H121  107.10  3.000
 E64  H122  C12  C13   110.27  3.000
 E64  H121  C12  C13   109.44  3.000
 E64  H122  C12  N2    108.31  3.000
 E64  H121  C12  N2    108.15  3.000
 E64  C13   C12  N2    113.36  3.000
 E64  H132  C13  H131  106.39  3.000
 E64  H132  C13  C14   109.83  3.000
 E64  H131  C13  C14   109.84  3.000
 E64  H132  C13  C12   107.67  3.000
 E64  H131  C13  C12   109.47  3.000
 E64  C14   C13  C12   113.38  3.000
 E64  H142  C14  H141  107.11  3.000
 E64  H142  C14  C15   109.15  3.000
 E64  H141  C14  C15   109.40  3.000
 E64  H142  C14  C13   109.83  3.000
 E64  H141  C14  C13   109.92  3.000
 E64  C15   C14  C13   111.34  3.000
 E64  H152  C15  H151  107.71  3.000
 E64  H152  C15  N3    109.45  3.000
 E64  H151  C15  N3    110.21  3.000
 E64  H152  C15  C14   109.61  3.000
 E64  H151  C15  C14   109.86  3.000
 E64  N3    C15  C14   109.97  3.000
 E64  HN3   N3   C16   117.56  3.000
 E64  HN3   N3   C15   117.79  3.000
 E64  C16   N3   C15   124.60  3.000
 E64  N5    C16  N4    119.84  3.000
 E64  N5    C16  N3    119.79  3.000
 E64  N4    C16  N3    120.37  3.000
 E64  HN42  N4   HN41  116.68  3.000
 E64  HN42  N4   C16   121.78  3.000
 E64  HN41  N4   C16   120.84  3.000
 E64  HN52  N5   HN51  117.25  3.000
 E64  HN52  N5   C16   121.38  3.000
 E64  HN51  N5   C16   121.16  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
 E64  CONST_01  C6    N1   C4   C3    180.00   0.0  0
 E64  CONST_02  C6    N1   C4   O4      0.00   0.0  0
 E64  CONST_03  C12   N2   C11  C6    180.00   0.0  0
 E64  CONST_04  C12   N2   C11  O5      0.00   0.0  0
 E64  CONST_05  N4    C16  N3   C15     0.00   0.0  0
 E64  CONST_06  N5    C16  N3   C15   180.00   0.0  0
 E64  CONST_07  HN1   N1   C4   C3      0.00   0.0  0
 E64  CONST_08  HN2   N2   C11  C6      0.00   0.0  0
 E64  CONST_09  HO2   O2   C1   O1    180.00   0.0  0
 E64  CONST_10  HN41  N4   C16  N3    180.00   0.0  0
 E64  CONST_11  HN42  N4   C16  N3      0.00   0.0  0
 E64  CONST_12  HN51  N5   C16  N3      0.00   0.0  0
 E64  CONST_13  HN52  N5   C16  N3    180.00   0.0  0
 E64  CONST_14  HN3   N3   C16  N4    180.00   0.0  0
 E64  Var_01    C3    C2   C1   O1    116.00  30.0  3
 E64  Var_02    C9    C8   C7   C6    178.46  30.0  3
 E64  Var_03    C13   C12  N2   C11   102.02  30.0  3
 E64  Var_04    C14   C13  C12  N2    -61.96  30.0  3
 E64  Var_05    C15   C14  C13  C12  -176.88  30.0  3
 E64  Var_06    N3    C15  C14  C13  -179.06  30.0  3
 E64  Var_07    C16   N3   C15  C14  -173.09  30.0  3
 E64  Var_08    H91   C9   C8   C7   -176.42  30.0  3
 E64  Var_09    H101  C10  C8   C7   -174.12  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
 E64  chir_01  C3  C2  O3  C4   positiv
 E64  chir_02  C6  N1  C7  C11  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
 E64  plan-1  C3    0.020
 E64  plan-1  C4    0.020
 E64  plan-1  O4    0.020
 E64  plan-1  N1    0.020
 E64  plan-1  C6    0.020
 E64  plan-1  HN1   0.020
 E64  plan-2  C6    0.020
 E64  plan-2  C11   0.020
 E64  plan-2  O5    0.020
 E64  plan-2  N2    0.020
 E64  plan-2  C12   0.020
 E64  plan-2  HN2   0.020
 E64  plan-3  C15   0.020
 E64  plan-3  N3    0.020
 E64  plan-3  C16   0.020
 E64  plan-3  N4    0.020
 E64  plan-3  N5    0.020
 E64  plan-3  HN3   0.020
 E64  plan-3  HN41  0.020
 E64  plan-3  HN42  0.020
 E64  plan-3  HN51  0.020
 E64  plan-3  HN52  0.020
 E64  plan-4  C1    0.020
 E64  plan-4  O1    0.020
 E64  plan-4  O2    0.020
 E64  plan-4  C2    0.020
 E64  plan-4  HO2   0.020

