# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Mar  9 08:53:38 2022
#   Inital geometry file: a 221 line input string
#   Ligand name: N-(furan-3-ylcarbonyl)-L-valyl-L-valyl-N-[(1S,2E)-4-ethoxy-4-oxo-1-{[(3S)-2-oxopyrrolidin-3-yl]methyl}but-2-en-1-yl]-L-leucinamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCOC(=O)/C=C/[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)c2cocc2)C(C)C)C(C)C
#
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
 9IN  9IN  N-(furan-3-ylcarbonyl)-L-valyl-L-valyl-N-[(1S,2E)-4-ethoxy-4-oxo-1-{[(3S)-2-oxopyrrolidin-3-yl]methyl}but-2-en-1-yl]-L-leucinamide  ligand  94  45  .  2022-03-11  2023-02-02
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_9IN
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
 9IN  C4    C  CR15  0   0.010   -8.6730  -2.0562  -1.2724
 9IN  C2    C  CR15  0  -0.354  -10.1364  -0.4881  -0.6748
 9IN  C3    C  CR15  0   0.015  -10.7441  -1.4185  -1.4397
 9IN  O1    O  O     0  -0.384   -9.8590  -2.3757  -1.8029
 9IN  C1    C  CR5   0  -0.126   -8.7690  -0.8977  -0.5668
 9IN  C5    C  C     0   0.518   -7.7344  -0.1818   0.2043
 9IN  O2    O  O     0  -0.483   -8.0440   0.7087   0.9828
 9IN  N2    N  NH1   0  -0.659   -6.4653  -0.5823  -0.0076
 9IN  C6    C  CH1   0  -0.215   -5.3221   0.0125   0.6334
 9IN  C8    C  CH1   0  -0.225   -4.7572  -0.8558   1.7832
 9IN  C9    C  CH3   0  -0.657   -5.7742  -0.9874   2.9101
 9IN  C10   C  CH3   0  -0.674   -4.2946  -2.2286   1.3080
 9IN  C7    C  C     0   0.564   -4.2403   0.2538  -0.4154
 9IN  O3    O  O     0  -0.480   -4.2095  -0.3724  -1.4635
 9IN  N3    N  NH1   0  -0.633   -3.3184   1.1619  -0.0570
 9IN  C11   C  CH1   0  -0.188   -2.0875   1.3969  -0.7808
 9IN  C12   C  CH1   0  -0.238   -1.9777   2.8220  -1.3373
 9IN  C13   C  CH3   0  -0.669   -0.6524   2.9903  -2.0760
 9IN  C14   C  CH3   0  -0.656   -3.1526   3.1317  -2.2565
 9IN  C15   C  C     0   0.571   -0.9480   1.0958   0.1881
 9IN  O4    O  O     0  -0.491   -0.8313   1.7317   1.2261
 9IN  N4    N  NH1   0  -0.618   -0.1434   0.0848  -0.1635
 9IN  C16   C  CH1   0  -0.254    0.9620  -0.3706   0.6362
 9IN  C17   C  CH2   0  -0.419    1.0211  -1.9017   0.6501
 9IN  C18   C  CH1   0  -0.236   -0.2518  -2.5721   1.1719
 9IN  C19   C  CH3   0  -0.652   -0.0764  -4.0870   1.1508
 9IN  C20   C  CH3   0  -0.672   -0.6251  -2.0907   2.5703
 9IN  C21   C  C     0   0.582    2.2783   0.1959   0.1037
 9IN  O5    O  O     0  -0.472    2.4305   0.4868  -1.0696
 9IN  N5    N  NH1   0  -0.646    3.2421   0.3084   1.0328
 9IN  C22   C  CH1   0  -0.124    4.6097   0.6836   0.7207
 9IN  C23   C  C1    0  -0.130    5.3391  -0.5041   0.1684
 9IN  C28   C  CH2   0  -0.460    5.2671   1.2081   1.9998
 9IN  C29   C  CH1   0  -0.414    6.7361   1.5817   1.8714
 9IN  C30   C  CH2   0  -0.456    7.3825   1.9722   3.2013
 9IN  C31   C  CH2   0  -0.261    8.5185   2.9111   2.7962
 9IN  N6    N  NH1   0  -0.629    8.0121   3.4849   1.5671
 9IN  C32   C  C     0   0.574    7.0296   2.7815   0.9814
 9IN  O8    O  O     0  -0.490    6.4923   3.0526  -0.0816
 9IN  C24   C  C1    0  -0.388    5.9114  -0.5263  -1.0317
 9IN  C25   C  C     0   0.589    6.6055  -1.7295  -1.5284
 9IN  O6    O  O     0  -0.459    6.7309  -2.7648  -0.9159
 9IN  O7    O  O2    0  -0.465    7.0791  -1.5341  -2.7514
 9IN  C26   C  CH2   0  -0.182    7.7644  -2.6177  -3.3972
 9IN  C27   C  CH3   0  -0.689    8.1881  -2.1436  -4.7660
 9IN  H4    H  HCR5  0   0.295   -7.8618  -2.7420  -1.4627
 9IN  H2    H  HCR5  0   0.269  -10.5900   0.3880  -0.2422
 9IN  H3    H  HCR5  0   0.292  -11.7536  -1.5324  -1.7989
 9IN  HN2   H  HNH1  0   0.397   -6.2725  -1.2090  -0.7739
 9IN  H6    H  HCH1  0   0.290   -5.6319   0.9717   1.0563
 9IN  H8    H  HCH1  0   0.233   -3.8886  -0.3181   2.1785
 9IN  H91   H  HCH3  0   0.236   -5.3331  -1.5167   3.7555
 9IN  H92   H  HCH3  0   0.232   -6.1143  -0.0137   3.2630
 9IN  H93   H  HCH3  0   0.223   -6.6508  -1.5542   2.5923
 9IN  H101  H  HCH3  0   0.237   -3.5057  -2.1727   0.5573
 9IN  H102  H  HCH3  0   0.238   -3.8973  -2.7986   2.1486
 9IN  H103  H  HCH3  0   0.226   -5.1213  -2.8043   0.8872
 9IN  HN3   H  HNH1  0   0.405   -3.4392   1.6575   0.8140
 9IN  H11   H  HCH1  0   0.272   -2.0736   0.7003  -1.6215
 9IN  H12   H  HCH1  0   0.234   -1.9981   3.5201  -0.4936
 9IN  H131  H  HCH3  0   0.223   -0.5617   2.2647  -2.8880
 9IN  H132  H  HCH3  0   0.240   -0.5861   3.9864  -2.5139
 9IN  H133  H  HCH3  0   0.238    0.2119   2.8657  -1.4222
 9IN  H141  H  HCH3  0   0.234   -4.1059   3.0875  -1.7304
 9IN  H142  H  HCH3  0   0.236   -3.0553   4.1355  -2.6717
 9IN  H143  H  HCH3  0   0.219   -3.1952   2.4293  -3.0921
 9IN  HN4   H  HNH1  0   0.404   -0.2842  -0.3552  -1.0593
 9IN  H16   H  HCH1  0   0.284    0.8067  -0.0084   1.6537
 9IN  H171  H  HCH2  0   0.247    1.2349  -2.2607  -0.3623
 9IN  H172  H  HCH2  0   0.241    1.8676  -2.2112   1.2712
 9IN  H18   H  HCH1  0   0.225   -1.0767  -2.3230   0.4954
 9IN  H191  H  HCH3  0   0.216    0.7210  -4.3995   1.8293
 9IN  H192  H  HCH3  0   0.228   -0.9928  -4.5913   1.4622
 9IN  H193  H  HCH3  0   0.227    0.1761  -4.4483   0.1523
 9IN  H201  H  HCH3  0   0.230   -0.9176  -1.0396   2.5843
 9IN  H202  H  HCH3  0   0.234   -1.4701  -2.6611   2.9584
 9IN  H203  H  HCH3  0   0.221    0.2080  -2.2158   3.2663
 9IN  HN5   H  HNH1  0   0.405    3.0337   0.0412   1.9829
 9IN  H22   H  HCH1  0   0.277    4.5858   1.4778  -0.0244
 9IN  H23   H  H     0   0.272    5.3803  -1.3811   0.8096
 9IN  H281  H  HCH2  0   0.261    4.6944   2.0702   2.3537
 9IN  H282  H  HCH2  0   0.252    5.1851   0.4384   2.7753
 9IN  H29   H  HCH1  0   0.288    7.2928   0.7398   1.4396
 9IN  H301  H  HCH2  0   0.246    6.6602   2.5127   3.8181
 9IN  H302  H  HCH2  0   0.258    7.7341   1.1138   3.7710
 9IN  H311  H  HCH2  0   0.252    8.7109   3.6837   3.5400
 9IN  H312  H  HCH2  0   0.237    9.4521   2.3678   2.6243
 9IN  HN6   H  HNH1  0   0.397    8.4626   4.2583   1.1023
 9IN  H24   H  H     0   0.271    5.8765   0.3428  -1.6776
 9IN  H261  H  HCH2  0   0.236    7.0987  -3.4799  -3.4707
 9IN  H262  H  HCH2  0   0.236    8.6308  -2.9132  -2.8018
 9IN  H271  H  HCH3  0   0.240    8.6997  -2.9549  -5.2829
 9IN  H272  H  HCH3  0   0.236    7.3311  -1.8502  -5.3725
 9IN  H273  H  HCH3  0   0.237    8.8761  -1.3008  -4.7037

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
 9IN  C4   O1    aromatic  1.338  0.020  1.338
 9IN  C4   C1    aromatic  1.360  0.020  1.360
 9IN  C4   H4    single    0.930  0.020  1.080
 9IN  C2   C3    aromatic  1.349  0.020  1.349
 9IN  C2   C1    aromatic  1.431  0.020  1.431
 9IN  C2   H2    single    0.930  0.020  1.080
 9IN  C3   O1    aromatic  1.353  0.020  1.353
 9IN  C3   H3    single    0.930  0.020  1.080
 9IN  C1   C5    single    1.476  0.020  1.476
 9IN  C5   O2    double    1.223  0.020  1.223
 9IN  C5   N2    single    1.348  0.020  1.348
 9IN  N2   C6    single    1.439  0.020  1.439
 9IN  N2   HN2   single    0.860  0.020  1.020
 9IN  C6   C8    single    1.548  0.020  1.548
 9IN  C6   C7    single    1.526  0.020  1.526
 9IN  C6   H6    single    0.970  0.020  1.090
 9IN  C8   C9    single    1.524  0.020  1.524
 9IN  C8   C10   single    1.525  0.020  1.525
 9IN  C8   H8    single    0.970  0.020  1.090
 9IN  C9   H91   single    0.970  0.020  1.090
 9IN  C9   H92   single    0.970  0.020  1.090
 9IN  C9   H93   single    0.970  0.020  1.090
 9IN  C10  H101  single    0.970  0.020  1.090
 9IN  C10  H102  single    0.970  0.020  1.090
 9IN  C10  H103  single    0.970  0.020  1.090
 9IN  C7   O3    double    1.221  0.020  1.221
 9IN  C7   N3    single    1.343  0.020  1.343
 9IN  N3   C11   single    1.447  0.020  1.447
 9IN  N3   HN3   single    0.860  0.020  1.020
 9IN  C11  C12   single    1.534  0.020  1.534
 9IN  C11  C15   single    1.526  0.020  1.526
 9IN  C11  H11   single    0.970  0.020  1.090
 9IN  C12  C13   single    1.527  0.020  1.527
 9IN  C12  C14   single    1.524  0.020  1.524
 9IN  C12  H12   single    0.970  0.020  1.090
 9IN  C13  H131  single    0.970  0.020  1.090
 9IN  C13  H132  single    0.970  0.020  1.090
 9IN  C13  H133  single    0.970  0.020  1.090
 9IN  C14  H141  single    0.970  0.020  1.090
 9IN  C14  H142  single    0.970  0.020  1.090
 9IN  C14  H143  single    0.970  0.020  1.090
 9IN  C15  O4    double    1.223  0.020  1.223
 9IN  C15  N4    single    1.339  0.020  1.339
 9IN  N4   C16   single    1.438  0.020  1.438
 9IN  N4   HN4   single    0.860  0.020  1.020
 9IN  C16  C17   single    1.532  0.020  1.532
 9IN  C16  C21   single    1.529  0.020  1.529
 9IN  C16  H16   single    0.970  0.020  1.090
 9IN  C17  C18   single    1.530  0.020  1.530
 9IN  C17  H171  single    0.970  0.020  1.090
 9IN  C17  H172  single    0.970  0.020  1.090
 9IN  C18  C19   single    1.525  0.020  1.525
 9IN  C18  C20   single    1.525  0.020  1.525
 9IN  C18  H18   single    0.970  0.020  1.090
 9IN  C19  H191  single    0.970  0.020  1.090
 9IN  C19  H192  single    0.970  0.020  1.090
 9IN  C19  H193  single    0.970  0.020  1.090
 9IN  C20  H201  single    0.970  0.020  1.090
 9IN  C20  H202  single    0.970  0.020  1.090
 9IN  C20  H203  single    0.970  0.020  1.090
 9IN  C21  O5    double    1.218  0.020  1.218
 9IN  C21  N5    single    1.343  0.020  1.343
 9IN  N5   C22   single    1.452  0.020  1.452
 9IN  N5   HN5   single    0.860  0.020  1.020
 9IN  C22  C23   single    1.499  0.020  1.499
 9IN  C22  C28   single    1.531  0.020  1.531
 9IN  C22  H22   single    0.970  0.020  1.090
 9IN  C23  C24   double    1.330  0.020  1.330
 9IN  C23  H23   single    0.930  0.020  1.080
 9IN  C28  C29   single    1.521  0.020  1.521
 9IN  C28  H281  single    0.970  0.020  1.090
 9IN  C28  H282  single    0.970  0.020  1.090
 9IN  C29  C30   single    1.529  0.020  1.529
 9IN  C29  C32   single    1.522  0.020  1.522
 9IN  C29  H29   single    0.970  0.020  1.090
 9IN  C30  C31   single    1.528  0.020  1.528
 9IN  C30  H301  single    0.970  0.020  1.090
 9IN  C30  H302  single    0.970  0.020  1.090
 9IN  C31  N6    single    1.448  0.020  1.448
 9IN  C31  H311  single    0.970  0.020  1.090
 9IN  C31  H312  single    0.970  0.020  1.090
 9IN  N6   C32   single    1.343  0.020  1.343
 9IN  N6   HN6   single    0.860  0.020  1.020
 9IN  C32  O8    double    1.222  0.020  1.222
 9IN  C24  C25   single    1.475  0.020  1.475
 9IN  C24  H24   single    0.930  0.020  1.080
 9IN  C25  O6    double    1.209  0.020  1.209
 9IN  C25  O7    single    1.326  0.020  1.326
 9IN  O7   C26   single    1.436  0.020  1.436
 9IN  C26  C27   single    1.509  0.020  1.509
 9IN  C26  H261  single    0.970  0.020  1.090
 9IN  C26  H262  single    0.970  0.020  1.090
 9IN  C27  H271  single    0.970  0.020  1.090
 9IN  C27  H272  single    0.970  0.020  1.090
 9IN  C27  H273  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
 9IN  H4    C4   C1    133.31  3.000
 9IN  H4    C4   O1    116.40  3.000
 9IN  C1    C4   O1    110.28  3.000
 9IN  H2    C2   C1    127.20  3.000
 9IN  H2    C2   C3    126.79  3.000
 9IN  C1    C2   C3    106.01  3.000
 9IN  H3    C3   O1    116.65  3.000
 9IN  H3    C3   C2    133.15  3.000
 9IN  O1    C3   C2    110.20  3.000
 9IN  C3    O1   C4    107.73  3.000
 9IN  C5    C1   C2    124.77  3.000
 9IN  C5    C1   C4    129.41  3.000
 9IN  C2    C1   C4    105.79  3.000
 9IN  N2    C5   O2    123.72  3.000
 9IN  N2    C5   C1    115.72  3.000
 9IN  O2    C5   C1    120.56  3.000
 9IN  HN2   N2   C6    116.32  3.000
 9IN  HN2   N2   C5    118.96  3.000
 9IN  C6    N2   C5    123.72  3.000
 9IN  H6    C6   C7    109.15  3.000
 9IN  H6    C6   C8    107.96  3.000
 9IN  C7    C6   C8    109.91  3.000
 9IN  H6    C6   N2    108.05  3.000
 9IN  C7    C6   N2    108.81  3.000
 9IN  C8    C6   N2    112.89  3.000
 9IN  H8    C8   C10   108.30  3.000
 9IN  H8    C8   C9    107.74  3.000
 9IN  C10   C8   C9    110.81  3.000
 9IN  H8    C8   C6    106.39  3.000
 9IN  C10   C8   C6    112.61  3.000
 9IN  C9    C8   C6    110.75  3.000
 9IN  H93   C9   H92   107.92  3.000
 9IN  H93   C9   H91   107.38  3.000
 9IN  H92   C9   H91   107.99  3.000
 9IN  H93   C9   C8    111.45  3.000
 9IN  H92   C9   C8    111.74  3.000
 9IN  H91   C9   C8    110.20  3.000
 9IN  H103  C10  H102  107.30  3.000
 9IN  H103  C10  H101  108.02  3.000
 9IN  H102  C10  H101  107.09  3.000
 9IN  H103  C10  C8    111.42  3.000
 9IN  H102  C10  C8    109.93  3.000
 9IN  H101  C10  C8    112.82  3.000
 9IN  N3    C7   O3    123.95  3.000
 9IN  N3    C7   C6    114.22  3.000
 9IN  O3    C7   C6    121.78  3.000
 9IN  HN3   N3   C11   116.98  3.000
 9IN  HN3   N3   C7    118.70  3.000
 9IN  C11   N3   C7    124.07  3.000
 9IN  H11   C11  C15   110.70  3.000
 9IN  H11   C11  C12   108.21  3.000
 9IN  C15   C11  C12   111.12  3.000
 9IN  H11   C11  N3    107.00  3.000
 9IN  C15   C11  N3    106.59  3.000
 9IN  C12   C11  N3    113.15  3.000
 9IN  H12   C12  C14   108.71  3.000
 9IN  H12   C12  C13   108.58  3.000
 9IN  C14   C12  C13   110.80  3.000
 9IN  H12   C12  C11   108.15  3.000
 9IN  C14   C12  C11   110.64  3.000
 9IN  C13   C12  C11   109.89  3.000
 9IN  H133  C13  H132  107.27  3.000
 9IN  H133  C13  H131  107.68  3.000
 9IN  H132  C13  H131  107.65  3.000
 9IN  H133  C13  C12   112.66  3.000
 9IN  H132  C13  C12   110.36  3.000
 9IN  H131  C13  C12   111.00  3.000
 9IN  H143  C14  H142  107.69  3.000
 9IN  H143  C14  H141  108.01  3.000
 9IN  H142  C14  H141  107.41  3.000
 9IN  H143  C14  C12   111.15  3.000
 9IN  H142  C14  C12   110.36  3.000
 9IN  H141  C14  C12   112.03  3.000
 9IN  N4    C15  O4    123.92  3.000
 9IN  N4    C15  C11   115.53  3.000
 9IN  O4    C15  C11   120.51  3.000
 9IN  HN4   N4   C16   117.60  3.000
 9IN  HN4   N4   C15   118.62  3.000
 9IN  C16   N4   C15   123.70  3.000
 9IN  H16   C16  C21   108.92  3.000
 9IN  H16   C16  C17   109.19  3.000
 9IN  C21   C16  C17   109.89  3.000
 9IN  H16   C16  N4    107.70  3.000
 9IN  C21   C16  N4    110.53  3.000
 9IN  C17   C16  N4    110.55  3.000
 9IN  H172  C17  H171  106.32  3.000
 9IN  H172  C17  C18   109.02  3.000
 9IN  H171  C17  C18   109.51  3.000
 9IN  H172  C17  C16   108.51  3.000
 9IN  H171  C17  C16   109.07  3.000
 9IN  C18   C17  C16   114.12  3.000
 9IN  H18   C18  C20   108.06  3.000
 9IN  H18   C18  C19   107.69  3.000
 9IN  C20   C18  C19   110.75  3.000
 9IN  H18   C18  C17   108.43  3.000
 9IN  C20   C18  C17   112.21  3.000
 9IN  C19   C18  C17   109.56  3.000
 9IN  H193  C19  H192  107.60  3.000
 9IN  H193  C19  H191  107.73  3.000
 9IN  H192  C19  H191  107.66  3.000
 9IN  H193  C19  C18   111.59  3.000
 9IN  H192  C19  C18   111.01  3.000
 9IN  H191  C19  C18   111.07  3.000
 9IN  H203  C20  H202  107.70  3.000
 9IN  H203  C20  H201  107.84  3.000
 9IN  H202  C20  H201  106.95  3.000
 9IN  H203  C20  C18   111.17  3.000
 9IN  H202  C20  C18   110.54  3.000
 9IN  H201  C20  C18   112.42  3.000
 9IN  N5    C21  O5    123.81  3.000
 9IN  N5    C21  C16   114.07  3.000
 9IN  O5    C21  C16   122.10  3.000
 9IN  HN5   N5   C22   117.75  3.000
 9IN  HN5   N5   C21   118.74  3.000
 9IN  C22   N5   C21   123.28  3.000
 9IN  H22   C22  C28   109.34  3.000
 9IN  H22   C22  C23   109.65  3.000
 9IN  C28   C22  C23   111.74  3.000
 9IN  H22   C22  N5    108.35  3.000
 9IN  C28   C22  N5    108.26  3.000
 9IN  C23   C22  N5    109.43  3.000
 9IN  H23   C23  C24   120.17  3.000
 9IN  H23   C23  C22   116.11  3.000
 9IN  C24   C23  C22   123.71  3.000
 9IN  H282  C28  H281  106.59  3.000
 9IN  H282  C28  C29   107.73  3.000
 9IN  H281  C28  C29   109.84  3.000
 9IN  H282  C28  C22   108.58  3.000
 9IN  H281  C28  C22   108.40  3.000
 9IN  C29   C28  C22   115.36  3.000
 9IN  H29   C29  C32   106.07  3.000
 9IN  H29   C29  C30   108.87  3.000
 9IN  C32   C29  C30   103.04  3.000
 9IN  H29   C29  C28   109.55  3.000
 9IN  C32   C29  C28   115.41  3.000
 9IN  C30   C29  C28   113.42  3.000
 9IN  H302  C30  H301  107.95  3.000
 9IN  H302  C30  C31   112.52  3.000
 9IN  H301  C30  C31   109.70  3.000
 9IN  H302  C30  C29   112.97  3.000
 9IN  H301  C30  C29   109.74  3.000
 9IN  C31   C30  C29   103.91  3.000
 9IN  H312  C31  H311  107.99  3.000
 9IN  H312  C31  N6    111.22  3.000
 9IN  H311  C31  N6    111.12  3.000
 9IN  H312  C31  C30   111.77  3.000
 9IN  H311  C31  C30   112.70  3.000
 9IN  N6    C31  C30   102.04  3.000
 9IN  HN6   N6   C32   121.84  3.000
 9IN  HN6   N6   C31   122.61  3.000
 9IN  C32   N6   C31   114.74  3.000
 9IN  O8    C32  N6    125.81  3.000
 9IN  O8    C32  C29   126.79  3.000
 9IN  N6    C32  C29   107.39  3.000
 9IN  H24   C24  C25   117.95  3.000
 9IN  H24   C24  C23   120.72  3.000
 9IN  C25   C24  C23   121.33  3.000
 9IN  O7    C25  O6    123.80  3.000
 9IN  O7    C25  C24   111.00  3.000
 9IN  O6    C25  C24   125.20  3.000
 9IN  C26   O7   C25   118.30  3.000
 9IN  H262  C26  H261  107.87  3.000
 9IN  H262  C26  C27   110.90  3.000
 9IN  H261  C26  C27   110.98  3.000
 9IN  H262  C26  O7    109.74  3.000
 9IN  H261  C26  O7    109.59  3.000
 9IN  C27   C26  O7    107.75  3.000
 9IN  H273  C27  H272  108.66  3.000
 9IN  H273  C27  H271  107.85  3.000
 9IN  H272  C27  H271  107.80  3.000
 9IN  H273  C27  C26   111.61  3.000
 9IN  H272  C27  C26   111.62  3.000
 9IN  H271  C27  C26   109.16  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
 9IN  CONST_01  C2    C3   O1   C4      0.00   0.0  0
 9IN  CONST_02  C3    C2   C1   C4      0.00   0.0  0
 9IN  CONST_03  O1    C4   C1   C2      0.00   0.0  0
 9IN  CONST_04  C1    C4   O1   C3      0.00   0.0  0
 9IN  CONST_05  C1    C2   C3   O1      0.00   0.0  0
 9IN  CONST_06  C31   N6   C32  C29     0.00   0.0  0
 9IN  CONST_07  C5    C1   C2   C3    180.00   0.0  0
 9IN  CONST_08  C5    C1   C4   O1    180.00   0.0  0
 9IN  CONST_09  O8    C32  N6   C31   180.00   0.0  0
 9IN  CONST_10  H3    C3   O1   C4    180.00   0.0  0
 9IN  CONST_11  H2    C2   C1   C4    180.00   0.0  0
 9IN  CONST_12  H4    C4   C1   C2    180.00   0.0  0
 9IN  CONST_13  HN6   N6   C32  C29   180.00   0.0  0
 9IN  CONST_14  C6    N2   C5   C1    180.00   0.0  0
 9IN  CONST_15  HN2   N2   C5   C1      0.00   0.0  0
 9IN  CONST_16  C6    N2   C5   O2      0.00   0.0  0
 9IN  CONST_17  C11   N3   C7   C6    180.00   0.0  0
 9IN  CONST_18  C11   N3   C7   O3      0.00   0.0  0
 9IN  CONST_19  C16   N4   C15  C11   180.00   0.0  0
 9IN  CONST_20  C16   N4   C15  O4      0.00   0.0  0
 9IN  CONST_21  C22   N5   C21  C16   180.00   0.0  0
 9IN  CONST_22  C22   N5   C21  O5      0.00   0.0  0
 9IN  CONST_23  HN3   N3   C7   C6      0.00   0.0  0
 9IN  CONST_24  HN4   N4   C15  C11     0.00   0.0  0
 9IN  CONST_25  HN5   N5   C21  C16     0.00   0.0  0
 9IN  Var_01    N6    C31  C30  C29    28.41  30.0  1
 9IN  Var_02    C32   N6   C31  C30   -19.50  30.0  1
 9IN  Var_03    O2    C5   C1   C4   -166.15  30.0  2
 9IN  Var_04    C25   C24  C23  C22  -179.41   0.0  2
 9IN  Var_05    C19   C18  C17  C16  -179.57  30.0  3
 9IN  Var_06    O6    C25  C24  C23    -0.83  30.0  2
 9IN  Var_07    C27   C26  O7   C25   179.56  30.0  3
 9IN  Var_08    H91   C9   C8   C6   -174.45  30.0  3
 9IN  Var_09    H101  C10  C8   C6     60.01  30.0  3
 9IN  Var_10    H131  C13  C12  C11    58.14  30.0  3
 9IN  Var_11    H141  C14  C12  C11    61.97  30.0  3
 9IN  Var_12    H191  C19  C18  C17    63.64  30.0  3
 9IN  Var_13    H201  C20  C18  C17    66.68  30.0  3
 9IN  Var_14    H271  C27  C26  O7   -179.22  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
 9IN  chir_01  C6   N2   C8   C7   negativ
 9IN  chir_02  C11  N3   C12  C15  negativ
 9IN  chir_03  C16  N4   C17  C21  negativ
 9IN  chir_04  C22  N5   C23  C28  positiv
 9IN  chir_05  C29  C28  C30  C32  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
 9IN  plan-1  C4   0.020
 9IN  plan-1  C2   0.020
 9IN  plan-1  C3   0.020
 9IN  plan-1  O1   0.020
 9IN  plan-1  C1   0.020
 9IN  plan-1  C5   0.020
 9IN  plan-1  H4   0.020
 9IN  plan-1  H2   0.020
 9IN  plan-1  H3   0.020
 9IN  plan-2  C29  0.020
 9IN  plan-2  C31  0.020
 9IN  plan-2  N6   0.020
 9IN  plan-2  C32  0.020
 9IN  plan-2  O8   0.020
 9IN  plan-2  HN6  0.020
 9IN  plan-3  C22  0.020
 9IN  plan-3  C23  0.020
 9IN  plan-3  C24  0.020
 9IN  plan-3  C25  0.020
 9IN  plan-3  H23  0.020
 9IN  plan-3  H24  0.020
 9IN  plan-4  C24  0.020
 9IN  plan-4  C25  0.020
 9IN  plan-4  O6   0.020
 9IN  plan-4  O7   0.020
 9IN  plan-5  C1   0.020
 9IN  plan-5  C5   0.020
 9IN  plan-5  O2   0.020
 9IN  plan-5  N2   0.020
 9IN  plan-5  C6   0.020
 9IN  plan-5  HN2  0.020
 9IN  plan-6  C6   0.020
 9IN  plan-6  C7   0.020
 9IN  plan-6  O3   0.020
 9IN  plan-6  N3   0.020
 9IN  plan-6  C11  0.020
 9IN  plan-6  HN3  0.020
 9IN  plan-7  C11  0.020
 9IN  plan-7  C15  0.020
 9IN  plan-7  O4   0.020
 9IN  plan-7  N4   0.020
 9IN  plan-7  C16  0.020
 9IN  plan-7  HN4  0.020
 9IN  plan-8  C16  0.020
 9IN  plan-8  C21  0.020
 9IN  plan-8  O5   0.020
 9IN  plan-8  N5   0.020
 9IN  plan-8  C22  0.020
 9IN  plan-8  HN5  0.020

