# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Apr 24 19:05:40 2020
#   Inital geometry file: a 135 line input string
#   Ligand name: N-[(3S)-3-hydroxy-4-oxo-4-(propylamino)butanoyl]-L-isoleucyl-L-proline
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCCNC(=O)[C@@H](O)CC(=O)N[C@@H]([C@@H](C)CC)C(=O)N1CCC[C@H]1C(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
 074  074  N-[(3S)-3-hydroxy-4-oxo-4-(propylamino)butanoyl]-L-isoleucyl-L-proline  peptide  58  27  .  2022-03-08  2022-11-17
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_074
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
 074  C1    C  CH3   0  -0.669   7.7837   3.0671   0.5591
 074  C2    C  CH2   0  -0.432   6.4931   2.3630   0.1649
 074  C3    C  CH2   0  -0.277   6.7558   0.9335  -0.2939
 074  N1    N  NH1   0  -0.625   5.5539   0.2226  -0.6781
 074  C4    C  C     0   0.506   4.7519  -0.3934   0.1943
 074  O1    O  O     0  -0.496   4.9851  -0.4915   1.3921
 074  C5    C  CH1   0  -0.068   3.4557  -0.9601  -0.3836
 074  O2    O  OH1   0  -0.649   3.0320  -2.0665   0.3594
 074  C6    C  CH2   0  -0.609   2.4010   0.1505  -0.4009
 074  C7    C  C     0   0.572   1.0912  -0.3884  -0.9352
 074  O3    O  O     0  -0.500   1.0244  -0.9209  -2.0335
 074  N2    N  NH1   0  -0.626   0.0404  -0.2349  -0.1135
 074  C8    C  CH1   0  -0.231  -1.2933  -0.6851  -0.4135
 074  C13   C  C     0   0.588  -2.2637   0.4727  -0.2031
 074  O4    O  O     0  -0.496  -1.9500   1.4584   0.4525
 074  C9    C  CH1   0  -0.222  -1.6852  -1.9284   0.4193
 074  C11   C  CH2   0  -0.433  -1.7161  -1.6300   1.9204
 074  C10   C  CH3   0  -0.673  -0.7618  -3.0921   0.0735
 074  C12   C  CH3   0  -0.669  -2.1525  -2.8162   2.7709
 074  N3    N  NT    0  -0.478  -3.4842   0.3644  -0.7505
 074  C17   C  CH1   0  -0.155  -4.4286   1.4507  -0.5793
 074  C18   C  C     0   0.540  -4.8003   1.6345   0.8757
 074  O     O  O     0  -0.431  -4.7877   0.7590   1.7011
 074  C16   C  CH2   0  -0.489  -5.6496   1.0190  -1.4136
 074  C15   C  CH2   0  -0.463  -5.0498   0.0625  -2.4388
 074  C14   C  CH2   0  -0.290  -3.9980  -0.6788  -1.6292
 074  OT    O  OH1   0  -0.591  -5.2109   2.8726   1.1111
 074  H11   H  HCH3  0   0.222   8.2778   2.5527   1.3853
 074  H12   H  HCH3  0   0.221   8.4867   3.1033  -0.2749
 074  H13   H  HCH3  0   0.234   7.5942   4.0927   0.8753
 074  H21   H  HCH2  0   0.227   5.8032   2.3500   1.0123
 074  H22   H  HCH2  0   0.223   5.9958   2.9141  -0.6374
 074  H31   H  HCH2  0   0.248   7.4226   0.9345  -1.1571
 074  H32   H  HCH2  0   0.239   7.2603   0.3727   0.4947
 074  HN11  H  HNH1  0   0.405   5.2796   0.2568  -1.6471
 074  H51   H  HCH1  0   0.267   3.6214  -1.3064  -1.4069
 074  HO21  H  HOH1  0   0.443   3.1081  -1.8429   1.2954
 074  H61   H  HCH2  0   0.269   2.2885   0.5720   0.6017
 074  H62   H  HCH2  0   0.281   2.7267   0.9639  -1.0543
 074  HN21  H  HNH1  0   0.399   0.1798   0.2548   0.7555
 074  H81   H  HCH1  0   0.286  -1.3032  -0.9691  -1.4680
 074  H91   H  HCH1  0   0.239  -2.7001  -2.2118   0.1197
 074  H111  H  HCH2  0   0.214  -0.7265  -1.2993   2.2513
 074  H112  H  HCH2  0   0.238  -2.4031  -0.8024   2.1125
 074  H101  H  HCH3  0   0.230  -0.7318  -3.2651  -1.0031
 074  H102  H  HCH3  0   0.227   0.2604  -2.9072   0.4081
 074  H103  H  HCH3  0   0.239  -1.1046  -4.0144   0.5412
 074  H121  H  HCH3  0   0.232  -2.2711  -2.5155   3.8123
 074  H122  H  HCH3  0   0.218  -3.1116  -3.2157   2.4341
 074  H123  H  HCH3  0   0.225  -1.4284  -3.6305   2.7504
 074  H171  H  HCH1  0   0.292  -4.0126   2.3839  -0.9684
 074  H161  H  HCH2  0   0.274  -6.1518   1.8758  -1.8577
 074  H162  H  HCH2  0   0.256  -6.3764   0.4890  -0.7938
 074  H151  H  HCH2  0   0.249  -4.5744   0.6172  -3.2497
 074  H152  H  HCH2  0   0.262  -5.7884  -0.6093  -2.8734
 074  H141  H  HCH2  0   0.267  -3.2124  -1.1090  -2.2483
 074  H142  H  HCH2  0   0.250  -4.4528  -1.4868  -1.0495
 074  HXT   H  HOH1  0   0.483  -5.5109   2.9563   2.0289

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
 074  C1   C2    single  1.522  0.020  1.522
 074  C1   H11   single  0.970  0.020  1.090
 074  C1   H12   single  0.970  0.020  1.090
 074  C1   H13   single  0.970  0.020  1.090
 074  C2   C3    single  1.524  0.020  1.524
 074  C2   H21   single  0.970  0.020  1.090
 074  C2   H22   single  0.970  0.020  1.090
 074  C3   N1    single  1.448  0.020  1.448
 074  C3   H31   single  0.970  0.020  1.090
 074  C3   H32   single  0.970  0.020  1.090
 074  N1   C4    single  1.336  0.020  1.336
 074  N1   HN11  single  0.860  0.020  1.020
 074  C4   O1    double  1.224  0.020  1.224
 074  C4   C5    single  1.528  0.020  1.528
 074  C5   C6    single  1.532  0.020  1.532
 074  C5   O2    single  1.398  0.020  1.398
 074  C5   H51   single  0.970  0.020  1.090
 074  C6   C7    single  1.514  0.020  1.514
 074  C6   H61   single  0.970  0.020  1.090
 074  C6   H62   single  0.970  0.020  1.090
 074  O2   HO21  single  0.850  0.020  0.980
 074  C7   O3    double  1.222  0.020  1.222
 074  C7   N2    single  1.343  0.020  1.343
 074  N2   C8    single  1.439  0.020  1.439
 074  N2   HN21  single  0.860  0.020  1.020
 074  C8   C9    single  1.547  0.020  1.547
 074  C8   C13   single  1.525  0.020  1.525
 074  C8   H81   single  0.970  0.020  1.090
 074  C9   C10   single  1.525  0.020  1.525
 074  C9   C11   single  1.531  0.020  1.531
 074  C9   H91   single  0.970  0.020  1.090
 074  C10  H101  single  0.970  0.020  1.090
 074  C10  H102  single  0.970  0.020  1.090
 074  C10  H103  single  0.970  0.020  1.090
 074  C11  C12   single  1.523  0.020  1.523
 074  C11  H111  single  0.970  0.020  1.090
 074  C11  H112  single  0.970  0.020  1.090
 074  C12  H121  single  0.970  0.020  1.090
 074  C12  H122  single  0.970  0.020  1.090
 074  C12  H123  single  0.970  0.020  1.090
 074  C13  O4    double  1.225  0.020  1.225
 074  C13  N3    single  1.342  0.020  1.342
 074  N3   C14   single  1.458  0.020  1.458
 074  N3   C17   single  1.450  0.020  1.450
 074  C14  C15   single  1.520  0.020  1.520
 074  C14  H141  single  0.970  0.020  1.090
 074  C14  H142  single  0.970  0.020  1.090
 074  C15  C16   single  1.525  0.020  1.525
 074  C15  H151  single  0.970  0.020  1.090
 074  C15  H152  single  0.970  0.020  1.090
 074  C16  C17   single  1.540  0.020  1.540
 074  C16  H161  single  0.970  0.020  1.090
 074  C16  H162  single  0.970  0.020  1.090
 074  C17  C18   single  1.513  0.020  1.513
 074  C17  H171  single  0.970  0.020  1.090
 074  C18  O     double  1.203  0.020  1.203
 074  C18  OT    single  1.326  0.020  1.326
 074  OT   HXT   single  0.850  0.020  0.980

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
 074  H13   C1   H12   107.61  3.000
 074  H13   C1   H11   107.62  3.000
 074  H12   C1   H11   107.61  3.000
 074  H13   C1   C2    111.29  3.000
 074  H12   C1   C2    111.32  3.000
 074  H11   C1   C2    111.21  3.000
 074  H22   C2   H21   106.73  3.000
 074  H22   C2   C3    109.29  3.000
 074  H21   C2   C3    109.34  3.000
 074  H22   C2   C1    110.04  3.000
 074  H21   C2   C1    109.87  3.000
 074  C3    C2   C1    111.45  3.000
 074  H32   C3   H31   106.85  3.000
 074  H32   C3   N1    108.85  3.000
 074  H31   C3   N1    107.33  3.000
 074  H32   C3   C2    110.13  3.000
 074  H31   C3   C2    110.04  3.000
 074  N1    C3   C2    113.40  3.000
 074  HN11  N1   C4    118.71  3.000
 074  HN11  N1   C3    117.66  3.000
 074  C4    N1   C3    123.46  3.000
 074  C5    C4   O1    120.12  3.000
 074  C5    C4   N1    115.68  3.000
 074  O1    C4   N1    124.18  3.000
 074  H51   C5   C6    108.88  3.000
 074  H51   C5   O2    107.02  3.000
 074  C6    C5   O2    111.78  3.000
 074  H51   C5   C4    110.06  3.000
 074  O2    C5   C4    110.45  3.000
 074  C6    C5   C4    108.63  3.000
 074  HO21  O2   C5    107.94  3.000
 074  H62   C6   H61   106.98  3.000
 074  H62   C6   C7    108.16  3.000
 074  H61   C6   C7    111.83  3.000
 074  H62   C6   C5    109.95  3.000
 074  H61   C6   C5    109.88  3.000
 074  C7    C6   C5    109.97  3.000
 074  N2    C7   O3    123.84  3.000
 074  N2    C7   C6    114.86  3.000
 074  O3    C7   C6    121.30  3.000
 074  HN21  N2   C8    117.40  3.000
 074  HN21  N2   C7    118.38  3.000
 074  C8    N2   C7    124.18  3.000
 074  H81   C8   C9    107.97  3.000
 074  H81   C8   C13   108.96  3.000
 074  C9    C8   C13   112.00  3.000
 074  H81   C8   N2    106.92  3.000
 074  C13   C8   N2    108.87  3.000
 074  C9    C8   N2    111.96  3.000
 074  N3    C13  O4    121.08  3.000
 074  N3    C13  C8    117.46  3.000
 074  O4    C13  C8    121.46  3.000
 074  H91   C9   C10   107.55  3.000
 074  H91   C9   C11   107.45  3.000
 074  C10   C9   C11   112.53  3.000
 074  H91   C9   C8    107.18  3.000
 074  C11   C9   C8    112.11  3.000
 074  C10   C9   C8    109.74  3.000
 074  H112  C11  H111  106.65  3.000
 074  H112  C11  C12   108.15  3.000
 074  H111  C11  C12   108.99  3.000
 074  H112  C11  C9    109.43  3.000
 074  H111  C11  C9    109.70  3.000
 074  C12   C11  C9    113.67  3.000
 074  H103  C10  H102  107.85  3.000
 074  H103  C10  H101  107.34  3.000
 074  H102  C10  H101  107.68  3.000
 074  H103  C10  C9    110.98  3.000
 074  H102  C10  C9    111.61  3.000
 074  H101  C10  C9    111.19  3.000
 074  H123  C12  H122  107.72  3.000
 074  H123  C12  H121  107.23  3.000
 074  H122  C12  H121  107.45  3.000
 074  H123  C12  C11   112.39  3.000
 074  H122  C12  C11   111.36  3.000
 074  H121  C12  C11   110.46  3.000
 074  C14   N3   C17   112.20  3.000
 074  C17   N3   C13   118.94  3.000
 074  C14   N3   C13   128.63  3.000
 074  H171  C17  C16   110.37  3.000
 074  H171  C17  C18   109.39  3.000
 074  C16   C17  C18   111.11  3.000
 074  H171  C17  N3    110.46  3.000
 074  C18   C17  N3    111.39  3.000
 074  C16   C17  N3    104.03  3.000
 074  OT    C18  O     124.13  3.000
 074  OT    C18  C17   111.12  3.000
 074  O     C18  C17   124.66  3.000
 074  H162  C16  H161  107.85  3.000
 074  H162  C16  C15   109.80  3.000
 074  H161  C16  C15   113.65  3.000
 074  H162  C16  C17   110.86  3.000
 074  H161  C16  C17   111.49  3.000
 074  C15   C16  C17   103.19  3.000
 074  H152  C15  H151  108.21  3.000
 074  H152  C15  C14   112.40  3.000
 074  H151  C15  C14   110.01  3.000
 074  H152  C15  C16   112.86  3.000
 074  H151  C15  C16   110.61  3.000
 074  C14   C15  C16   102.70  3.000
 074  H142  C14  H141  108.03  3.000
 074  H142  C14  C15   110.79  3.000
 074  H141  C14  C15   112.89  3.000
 074  H142  C14  N3    110.85  3.000
 074  H141  C14  N3    111.79  3.000
 074  C15   C14  N3    102.47  3.000
 074  HXT   OT   C18   110.16  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
 074  CONST_01  C14   N3   C13  C8      0.00   0.0  0
 074  CONST_02  C17   N3   C13  C8    180.00   0.0  0
 074  CONST_03  C14   N3   C13  O4    180.00   0.0  0
 074  CONST_04  C17   N3   C13  O4      0.00   0.0  0
 074  CONST_05  HXT   OT   C18  C17   180.00   0.0  0
 074  CONST_06  O1    C4   N1   C3      0.00   0.0  0
 074  CONST_07  C5    C4   N1   C3    180.00   0.0  0
 074  CONST_08  C8    N2   C7   C6    180.00   0.0  0
 074  CONST_09  C8    N2   C7   O3      0.00   0.0  0
 074  CONST_10  HN11  N1   C4   O1    180.00   0.0  0
 074  CONST_11  HN21  N2   C7   C6      0.00   0.0  0
 074  Var_01    C16   C15  C14  N3    -36.77  30.0  1
 074  Var_02    C15   C14  N3   C17    22.56  30.0  1
 074  Var_03    N1    C3   C2   C1    179.93  30.0  3
 074  Var_04    C4    N1   C3   C2    -83.51  30.0  3
 074  Var_05    O3    C7   C6   C5    -56.30  30.0  3
 074  Var_06    H11   C1   C2   C3    -60.71  30.0  3
 074  Var_07    H121  C12  C11  C9   -173.25  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
 074  chir_01  C5   C4  C6   O2   positiv
 074  chir_02  C8   N2  C9   C13  negativ
 074  chir_03  C9   C8  C10  C11  negativ
 074  chir_04  C17  N3  C18  C16  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
 074  plan-1  C3    0.020
 074  plan-1  N1    0.020
 074  plan-1  C4    0.020
 074  plan-1  O1    0.020
 074  plan-1  C5    0.020
 074  plan-1  HN11  0.020
 074  plan-2  C6    0.020
 074  plan-2  C7    0.020
 074  plan-2  O3    0.020
 074  plan-2  N2    0.020
 074  plan-2  C8    0.020
 074  plan-2  HN21  0.020
 074  plan-3  C8    0.020
 074  plan-3  C13   0.020
 074  plan-3  O4    0.020
 074  plan-3  N3    0.020
 074  plan-3  C17   0.020
 074  plan-3  C14   0.020
 074  plan-4  C17   0.020
 074  plan-4  C18   0.020
 074  plan-4  O     0.020
 074  plan-4  OT    0.020
 074  plan-4  HXT   0.020

