# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Mar 18 09:30:34 2022
#   Inital geometry file: a 212 line input string
#   Ligand name: N-[(5-methylisoxazol-3-yl)carbonyl]-L-alanyl-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](C)NC(=O)c2cc(C)on2)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
 I12  I12  N-[(5-methylisoxazol-3-yl)carbonyl]-L-alanyl-L-valyl-N-[(1S,2E)-4-ethoxy-4-oxo-1-{[(3S)-2-oxopyrrolidin-3-yl]methyl}but-2-en-1-yl]-L-leucinamide  ligand  90  44  .  2022-03-22  2022-03-22
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_I12
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
 I12  N1    N  N     0  -0.169   -9.2413   0.2080  -1.5220
 I12  C1    C  CR5   0   0.143   -9.3665  -0.3842  -0.3695
 I12  C2    C  CR15  0  -0.496  -10.7181  -0.4407   0.0382
 I12  C3    C  CR5   0   0.431  -11.3797   0.1687  -0.9755
 I12  C4    C  CH3   0  -0.747  -12.8076   0.4601  -1.2267
 I12  O1    O  O     0  -0.324  -10.4904   0.5535  -1.9029
 I12  C5    C  C     0   0.549   -8.1924  -0.9162   0.3770
 I12  O2    O  O     0  -0.475   -8.3575  -1.4695   1.4537
 I12  N2    N  NH1   0  -0.654   -7.0094  -0.7344  -0.2157
 I12  C6    C  CH1   0  -0.200   -5.7670  -1.2015   0.3486
 I12  C7    C  C     0   0.560   -4.6378  -0.3767  -0.2614
 I12  O3    O  O     0  -0.489   -4.7507   0.1465  -1.3607
 I12  C8    C  CH3   0  -0.650   -5.5242  -2.6868   0.0670
 I12  N3    N  NH1   0  -0.644   -3.5238  -0.3316   0.4763
 I12  C9    C  CH1   0  -0.181   -2.3087   0.3151   0.0387
 I12  C10   C  CH1   0  -0.236   -2.3373   1.8411   0.3032
 I12  C11   C  CH3   0  -0.663   -2.4543   2.1900   1.7820
 I12  C12   C  CH3   0  -0.671   -1.1561   2.5564  -0.3433
 I12  C13   C  C     0   0.564   -1.1469  -0.3665   0.7510
 I12  O4    O  O     0  -0.489   -1.2661  -0.8075   1.8854
 I12  N4    N  NH1   0  -0.636   -0.0021  -0.4042   0.0580
 I12  C14   C  CH1   0  -0.205    1.2308  -0.9425   0.5902
 I12  C15   C  CH2   0  -0.402    1.3759  -2.4335   0.2567
 I12  C16   C  CH1   0  -0.260    2.6669  -3.0946   0.7426
 I12  C17   C  CH3   0  -0.657    2.8132  -3.0241   2.2595
 I12  C18   C  CH3   0  -0.647    2.7053  -4.5452   0.2724
 I12  C19   C  C     0   0.562    2.3807  -0.1583  -0.0304
 I12  O5    O  O     0  -0.481    2.4388   0.0053  -1.2397
 I12  N5    N  NH1   0  -0.637    3.2974   0.2976   0.8348
 I12  C20   C  CH1   0  -0.153    4.5439   0.9241   0.4296
 I12  C21   C  C1    0  -0.126    5.6192  -0.1213   0.4080
 I12  C22   C  C1    0  -0.390    6.3172  -0.4466  -0.6763
 I12  C23   C  C     0   0.591    7.3509  -1.4999  -0.6280
 I12  O6    O  O     0  -0.457    7.6430  -2.1433   0.3528
 I12  O7    O  O2    0  -0.464    7.9290  -1.6557  -1.8106
 I12  C24   C  CH2   0  -0.182    8.9679  -2.6396  -1.9308
 I12  C25   C  CH3   0  -0.689    9.4421  -2.6348  -3.3636
 I12  C26   C  CH2   0  -0.441    4.8702   2.0665   1.3941
 I12  C27   C  CH1   0  -0.417    6.1956   2.7673   1.1288
 I12  C28   C  CH2   0  -0.456    6.5621   3.8101   2.1854
 I12  C29   C  CH2   0  -0.261    7.4435   4.8055   1.4301
 I12  N6    N  NH1   0  -0.629    6.9478   4.6821   0.0756
 I12  C30   C  C     0   0.576    6.2617   3.5554  -0.1718
 I12  O8    O  O     0  -0.491    5.7975   3.2236  -1.2523
 I12  H2    H  HCR5  0   0.287  -11.1285  -0.8659   0.9372
 I12  H41   H  HCH3  0   0.273  -12.9724   1.5268  -1.3805
 I12  H42   H  HCH3  0   0.273  -13.1663  -0.0652  -2.1125
 I12  H43   H  HCH3  0   0.271  -13.4030   0.1397  -0.3757
 I12  HN2   H  HNH1  0   0.408   -6.9691  -0.2867  -1.1214
 I12  H6    H  HCH1  0   0.282   -5.7906  -1.0423   1.4294
 I12  H81   H  HCH3  0   0.254   -6.3329  -3.2855   0.4830
 I12  H82   H  HCH3  0   0.239   -5.4719  -2.8732  -1.0058
 I12  H83   H  HCH3  0   0.242   -4.5922  -3.0207   0.5221
 I12  HN3   H  HNH1  0   0.406   -3.5200  -0.7471   1.3962
 I12  H9    H  HCH1  0   0.284   -2.2114   0.1642  -1.0400
 I12  H10   H  HCH1  0   0.250   -3.2440   2.1922  -0.1989
 I12  H111  H  HCH3  0   0.223   -1.5423   1.9542   2.3323
 I12  H112  H  HCH3  0   0.235   -2.6367   3.2591   1.8958
 I12  H113  H  HCH3  0   0.230   -3.2823   1.6672   2.2619
 I12  H121  H  HCH3  0   0.233   -1.0695   2.3125  -1.4039
 I12  H122  H  HCH3  0   0.241   -1.2852   3.6362  -0.2650
 I12  H123  H  HCH3  0   0.224   -0.2091   2.3068   0.1379
 I12  HN4   H  HNH1  0   0.404   -0.0015  -0.1241  -0.9113
 I12  H14   H  HCH1  0   0.275    1.2111  -0.8033   1.6720
 I12  H151  H  HCH2  0   0.241    0.5197  -2.9541   0.6969
 I12  H152  H  HCH2  0   0.237    1.2910  -2.5499  -0.8274
 I12  H16   H  HCH1  0   0.225    3.5217  -2.5786   0.2893
 I12  H171  H  HCH3  0   0.222    1.9587  -3.4922   2.7540
 I12  H172  H  HCH3  0   0.235    3.7142  -3.5436   2.5883
 I12  H173  H  HCH3  0   0.218    2.8829  -1.9998   2.6281
 I12  H181  H  HCH3  0   0.228    2.6241  -4.6174  -0.8136
 I12  H182  H  HCH3  0   0.229    3.6374  -5.0287   0.5690
 I12  H183  H  HCH3  0   0.216    1.8813  -5.1174   0.7057
 I12  HN5   H  HNH1  0   0.408    3.1627   0.1212   1.8191
 I12  H20   H  HCH1  0   0.283    4.4026   1.3264  -0.5708
 I12  H21   H  H     0   0.274    5.8105  -0.6328   1.3485
 I12  H22   H  H     0   0.274    6.1481   0.0551  -1.6217
 I12  H241  H  HCH2  0   0.236    8.5801  -3.6215  -1.6521
 I12  H242  H  HCH2  0   0.236    9.7843  -2.3950  -1.2480
 I12  H251  H  HCH3  0   0.240   10.2383  -3.3694  -3.4796
 I12  H252  H  HCH3  0   0.237    8.6400  -2.9008  -4.0522
 I12  H253  H  HCH3  0   0.237    9.8412  -1.6622  -3.6514
 I12  H261  H  HCH2  0   0.259    4.0527   2.7914   1.3605
 I12  H262  H  HCH2  0   0.250    4.8963   1.6726   2.4158
 I12  H27   H  HCH1  0   0.289    6.9973   2.0195   1.0710
 I12  H281  H  HCH2  0   0.246    5.6578   4.3114   2.5387
 I12  H282  H  HCH2  0   0.258    7.0662   3.3809   3.0493
 I12  H291  H  HCH2  0   0.252    7.3358   5.8260   1.7962
 I12  H292  H  HCH2  0   0.237    8.5017   4.5354   1.4907
 I12  HN6   H  HNH1  0   0.397    7.2224   5.3110  -0.6635

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
 I12  N1   C1    aromatic  1.302  0.020  1.302
 I12  N1   O1    aromatic  1.351  0.020  1.351
 I12  C1   C2    aromatic  1.413  0.020  1.413
 I12  C1   C5    single    1.490  0.020  1.490
 I12  C2   C3    aromatic  1.355  0.020  1.355
 I12  C2   H2    single    0.930  0.020  1.080
 I12  C3   C4    single    1.479  0.020  1.479
 I12  C3   O1    aromatic  1.341  0.020  1.341
 I12  C4   H41   single    0.970  0.020  1.090
 I12  C4   H42   single    0.970  0.020  1.090
 I12  C4   H43   single    0.970  0.020  1.090
 I12  C5   O2    double    1.222  0.020  1.222
 I12  C5   N2    single    1.336  0.020  1.336
 I12  N2   C6    single    1.442  0.020  1.442
 I12  N2   HN2   single    0.860  0.020  1.020
 I12  C6   C7    single    1.526  0.020  1.526
 I12  C6   C8    single    1.531  0.020  1.531
 I12  C6   H6    single    0.970  0.020  1.090
 I12  C7   O3    double    1.223  0.020  1.223
 I12  C7   N3    single    1.337  0.020  1.337
 I12  C8   H81   single    0.970  0.020  1.090
 I12  C8   H82   single    0.970  0.020  1.090
 I12  C8   H83   single    0.970  0.020  1.090
 I12  N3   C9    single    1.444  0.020  1.444
 I12  N3   HN3   single    0.860  0.020  1.020
 I12  C9   C10   single    1.549  0.020  1.549
 I12  C9   C13   single    1.524  0.020  1.524
 I12  C9   H9    single    0.970  0.020  1.090
 I12  C10  C11   single    1.524  0.020  1.524
 I12  C10  C12   single    1.525  0.020  1.525
 I12  C10  H10   single    0.970  0.020  1.090
 I12  C11  H111  single    0.970  0.020  1.090
 I12  C11  H112  single    0.970  0.020  1.090
 I12  C11  H113  single    0.970  0.020  1.090
 I12  C12  H121  single    0.970  0.020  1.090
 I12  C12  H122  single    0.970  0.020  1.090
 I12  C12  H123  single    0.970  0.020  1.090
 I12  C13  O4    double    1.223  0.020  1.223
 I12  C13  N4    single    1.339  0.020  1.339
 I12  N4   C14   single    1.447  0.020  1.447
 I12  N4   HN4   single    0.860  0.020  1.020
 I12  C14  C15   single    1.535  0.020  1.535
 I12  C14  C19   single    1.524  0.020  1.524
 I12  C14  H14   single    0.970  0.020  1.090
 I12  C15  C16   single    1.530  0.020  1.530
 I12  C15  H151  single    0.970  0.020  1.090
 I12  C15  H152  single    0.970  0.020  1.090
 I12  C16  C17   single    1.526  0.020  1.526
 I12  C16  C18   single    1.525  0.020  1.525
 I12  C16  H16   single    0.970  0.020  1.090
 I12  C17  H171  single    0.970  0.020  1.090
 I12  C17  H172  single    0.970  0.020  1.090
 I12  C17  H173  single    0.970  0.020  1.090
 I12  C18  H181  single    0.970  0.020  1.090
 I12  C18  H182  single    0.970  0.020  1.090
 I12  C18  H183  single    0.970  0.020  1.090
 I12  C19  O5    double    1.222  0.020  1.222
 I12  C19  N5    single    1.340  0.020  1.340
 I12  N5   C20   single    1.453  0.020  1.453
 I12  N5   HN5   single    0.860  0.020  1.020
 I12  C20  C21   single    1.500  0.020  1.500
 I12  C20  C26   single    1.530  0.020  1.530
 I12  C20  H20   single    0.970  0.020  1.090
 I12  C21  C22   double    1.330  0.020  1.330
 I12  C21  H21   single    0.930  0.020  1.080
 I12  C22  C23   single    1.477  0.020  1.477
 I12  C22  H22   single    0.930  0.020  1.080
 I12  C23  O6    double    1.209  0.020  1.209
 I12  C23  O7    single    1.326  0.020  1.326
 I12  O7   C24   single    1.436  0.020  1.436
 I12  C24  C25   single    1.509  0.020  1.509
 I12  C24  H241  single    0.970  0.020  1.090
 I12  C24  H242  single    0.970  0.020  1.090
 I12  C25  H251  single    0.970  0.020  1.090
 I12  C25  H252  single    0.970  0.020  1.090
 I12  C25  H253  single    0.970  0.020  1.090
 I12  C26  C27   single    1.522  0.020  1.522
 I12  C26  H261  single    0.970  0.020  1.090
 I12  C26  H262  single    0.970  0.020  1.090
 I12  C27  C28   single    1.529  0.020  1.529
 I12  C27  C30   single    1.522  0.020  1.522
 I12  C27  H27   single    0.970  0.020  1.090
 I12  C28  C29   single    1.529  0.020  1.529
 I12  C28  H281  single    0.970  0.020  1.090
 I12  C28  H282  single    0.970  0.020  1.090
 I12  C29  N6    single    1.448  0.020  1.448
 I12  C29  H291  single    0.970  0.020  1.090
 I12  C29  H292  single    0.970  0.020  1.090
 I12  N6   C30   single    1.342  0.020  1.342
 I12  N6   HN6   single    0.860  0.020  1.020
 I12  C30  O8    double    1.222  0.020  1.222

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
 I12  O1    N1   C1    106.09  3.000
 I12  C5    C1   C2    126.52  3.000
 I12  C5    C1   N1    122.03  3.000
 I12  C2    C1   N1    111.45  3.000
 I12  H2    C2   C3    128.06  3.000
 I12  H2    C2   C1    128.46  3.000
 I12  C3    C2   C1    103.49  3.000
 I12  O1    C3   C4    117.79  3.000
 I12  O1    C3   C2    108.82  3.000
 I12  C4    C3   C2    133.40  3.000
 I12  H43   C4   H42   108.28  3.000
 I12  H43   C4   H41   108.43  3.000
 I12  H42   C4   H41   107.87  3.000
 I12  H43   C4   C3    109.75  3.000
 I12  H42   C4   C3    111.14  3.000
 I12  H41   C4   C3    111.27  3.000
 I12  C3    O1   N1    110.17  3.000
 I12  N2    C5   O2    124.92  3.000
 I12  N2    C5   C1    115.29  3.000
 I12  O2    C5   C1    119.79  3.000
 I12  HN2   N2   C6    117.36  3.000
 I12  HN2   N2   C5    119.54  3.000
 I12  C6    N2   C5    123.04  3.000
 I12  H6    C6   C8    109.06  3.000
 I12  H6    C6   C7    109.44  3.000
 I12  C8    C6   C7    109.48  3.000
 I12  H6    C6   N2    108.73  3.000
 I12  C8    C6   N2    112.26  3.000
 I12  C7    C6   N2    107.82  3.000
 I12  N3    C7   O3    123.96  3.000
 I12  N3    C7   C6    114.48  3.000
 I12  O3    C7   C6    121.50  3.000
 I12  H83   C8   H82   108.52  3.000
 I12  H83   C8   H81   107.89  3.000
 I12  H82   C8   H81   108.52  3.000
 I12  H83   C8   C6    110.86  3.000
 I12  H82   C8   C6    110.76  3.000
 I12  H81   C8   C6    110.21  3.000
 I12  HN3   N3   C9    117.21  3.000
 I12  HN3   N3   C7    119.48  3.000
 I12  C9    N3   C7    123.30  3.000
 I12  H9    C9   C13   109.36  3.000
 I12  H9    C9   C10   107.82  3.000
 I12  C13   C9   C10   112.02  3.000
 I12  H9    C9   N3    108.17  3.000
 I12  C13   C9   N3    107.43  3.000
 I12  C10   C9   N3    111.96  3.000
 I12  H10   C10  C12   107.27  3.000
 I12  H10   C10  C11   107.95  3.000
 I12  C12   C10  C11   111.32  3.000
 I12  H10   C10  C9    104.66  3.000
 I12  C12   C10  C9    112.05  3.000
 I12  C11   C10  C9    113.12  3.000
 I12  H113  C11  H112  107.28  3.000
 I12  H113  C11  H111  108.01  3.000
 I12  H112  C11  H111  107.40  3.000
 I12  H113  C11  C10   112.06  3.000
 I12  H112  C11  C10   109.79  3.000
 I12  H111  C11  C10   112.07  3.000
 I12  H123  C12  H122  107.32  3.000
 I12  H123  C12  H121  107.97  3.000
 I12  H122  C12  H121  107.49  3.000
 I12  H123  C12  C10   112.21  3.000
 I12  H122  C12  C10   110.02  3.000
 I12  H121  C12  C10   111.63  3.000
 I12  N4    C13  O4    123.59  3.000
 I12  N4    C13  C9    115.00  3.000
 I12  O4    C13  C9    121.38  3.000
 I12  HN4   N4   C14   117.14  3.000
 I12  HN4   N4   C13   119.34  3.000
 I12  C14   N4   C13   123.29  3.000
 I12  H14   C14  C19   110.60  3.000
 I12  H14   C14  C15   109.94  3.000
 I12  C19   C14  C15   109.88  3.000
 I12  H14   C14  N4    107.57  3.000
 I12  C19   C14  N4    107.57  3.000
 I12  C15   C14  N4    111.23  3.000
 I12  H152  C15  H151  106.69  3.000
 I12  H152  C15  C16   109.53  3.000
 I12  H151  C15  C16   109.08  3.000
 I12  H152  C15  C14   108.15  3.000
 I12  H151  C15  C14   107.51  3.000
 I12  C16   C15  C14   115.51  3.000
 I12  H16   C16  C18   107.48  3.000
 I12  H16   C16  C17   108.33  3.000
 I12  C18   C16  C17   110.36  3.000
 I12  H16   C16  C15   108.86  3.000
 I12  C18   C16  C15   109.53  3.000
 I12  C17   C16  C15   112.13  3.000
 I12  H173  C17  H172  107.02  3.000
 I12  H173  C17  H171  107.42  3.000
 I12  H172  C17  H171  107.79  3.000
 I12  H173  C17  C16   112.67  3.000
 I12  H172  C17  C16   110.91  3.000
 I12  H171  C17  C16   110.81  3.000
 I12  H183  C18  H182  107.72  3.000
 I12  H183  C18  H181  107.69  3.000
 I12  H182  C18  H181  107.75  3.000
 I12  H183  C18  C16   110.90  3.000
 I12  H182  C18  C16   111.04  3.000
 I12  H181  C18  C16   111.57  3.000
 I12  N5    C19  O5    124.12  3.000
 I12  N5    C19  C14   115.35  3.000
 I12  O5    C19  C14   120.52  3.000
 I12  HN5   N5   C20   117.51  3.000
 I12  HN5   N5   C19   118.62  3.000
 I12  C20   N5   C19   123.60  3.000
 I12  H20   C20  C26   109.35  3.000
 I12  H20   C20  C21   109.74  3.000
 I12  C26   C20  C21   112.12  3.000
 I12  H20   C20  N5    107.74  3.000
 I12  C26   C20  N5    109.21  3.000
 I12  C21   C20  N5    108.58  3.000
 I12  H21   C21  C22   119.85  3.000
 I12  H21   C21  C20   116.20  3.000
 I12  C22   C21  C20   123.95  3.000
 I12  H22   C22  C23   117.91  3.000
 I12  H22   C22  C21   121.08  3.000
 I12  C23   C22  C21   121.02  3.000
 I12  O7    C23  O6    123.78  3.000
 I12  O7    C23  C22   111.10  3.000
 I12  O6    C23  C22   125.12  3.000
 I12  C24   O7   C23   118.09  3.000
 I12  H242  C24  H241  107.89  3.000
 I12  H242  C24  C25   110.98  3.000
 I12  H241  C24  C25   110.91  3.000
 I12  H242  C24  O7    109.58  3.000
 I12  H241  C24  O7    109.74  3.000
 I12  C25   C24  O7    107.74  3.000
 I12  H253  C25  H252  108.69  3.000
 I12  H253  C25  H251  107.81  3.000
 I12  H252  C25  H251  107.81  3.000
 I12  H253  C25  C24   111.62  3.000
 I12  H252  C25  C24   111.58  3.000
 I12  H251  C25  C24   109.18  3.000
 I12  H262  C26  H261  106.55  3.000
 I12  H262  C26  C27   107.89  3.000
 I12  H261  C26  C27   109.91  3.000
 I12  H262  C26  C20   108.94  3.000
 I12  H261  C26  C20   108.44  3.000
 I12  C27   C26  C20   114.80  3.000
 I12  H27   C27  C30   106.02  3.000
 I12  H27   C27  C28   109.02  3.000
 I12  C30   C27  C28   103.12  3.000
 I12  H27   C27  C26   109.35  3.000
 I12  C30   C27  C26   115.15  3.000
 I12  C28   C27  C26   113.71  3.000
 I12  H282  C28  H281  107.92  3.000
 I12  H282  C28  C29   112.44  3.000
 I12  H281  C28  C29   109.76  3.000
 I12  H282  C28  C27   112.99  3.000
 I12  H281  C28  C27   109.75  3.000
 I12  C29   C28  C27   103.93  3.000
 I12  H292  C29  H291  107.96  3.000
 I12  H292  C29  N6    111.23  3.000
 I12  H291  C29  N6    111.12  3.000
 I12  H292  C29  C28   111.69  3.000
 I12  H291  C29  C28   112.75  3.000
 I12  N6    C29  C28   102.08  3.000
 I12  HN6   N6   C30   121.84  3.000
 I12  HN6   N6   C29   122.64  3.000
 I12  C30   N6   C29   114.78  3.000
 I12  O8    C30  N6    125.82  3.000
 I12  O8    C30  C27   126.76  3.000
 I12  N6    C30  C27   107.41  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
 I12  CONST_01  C3    C2   C1   N1      0.00   0.0  0
 I12  CONST_02  C2    C3   O1   N1      0.00   0.0  0
 I12  CONST_03  C3    O1   N1   C1      0.00   0.0  0
 I12  CONST_04  O1    C3   C2   C1      0.00   0.0  0
 I12  CONST_05  O1    N1   C1   C2      0.00   0.0  0
 I12  CONST_06  C29   N6   C30  C27     0.00   0.0  0
 I12  CONST_07  C4    C3   O1   N1    180.00   0.0  0
 I12  CONST_08  C4    C3   C2   C1    180.00   0.0  0
 I12  CONST_09  C5    C1   C2   C3    180.00   0.0  0
 I12  CONST_10  C5    C1   N1   O1    180.00   0.0  0
 I12  CONST_11  O8    C30  N6   C29   180.00   0.0  0
 I12  CONST_12  H2    C2   C1   N1    180.00   0.0  0
 I12  CONST_13  HN6   N6   C30  C27   180.00   0.0  0
 I12  CONST_14  C6    N2   C5   C1    180.00   0.0  0
 I12  CONST_15  HN2   N2   C5   C1      0.00   0.0  0
 I12  CONST_16  C6    N2   C5   O2      0.00   0.0  0
 I12  CONST_17  C9    N3   C7   C6    180.00   0.0  0
 I12  CONST_18  C9    N3   C7   O3      0.00   0.0  0
 I12  CONST_19  C14   N4   C13  C9    180.00   0.0  0
 I12  CONST_20  C14   N4   C13  O4      0.00   0.0  0
 I12  CONST_21  C20   N5   C19  C14   180.00   0.0  0
 I12  CONST_22  C20   N5   C19  O5      0.00   0.0  0
 I12  CONST_23  HN3   N3   C7   C6      0.00   0.0  0
 I12  CONST_24  HN4   N4   C13  C9      0.00   0.0  0
 I12  CONST_25  HN5   N5   C19  C14     0.00   0.0  0
 I12  Var_01    N6    C29  C28  C27    28.11  30.0  1
 I12  Var_02    C30   N6   C29  C28   -19.33  30.0  1
 I12  Var_03    O2    C5   C1   N1   -179.72  30.0  2
 I12  Var_04    H41   C4   C3   C2    123.14  30.0  2
 I12  Var_05    C23   C22  C21  C20  -179.20   0.0  2
 I12  Var_06    C17   C16  C15  C14    60.31  30.0  3
 I12  Var_07    O6    C23  C22  C21     0.47  30.0  2
 I12  Var_08    C25   C24  O7   C23   179.18  30.0  3
 I12  Var_09    H111  C11  C10  C9     70.13  30.0  3
 I12  Var_10    H121  C12  C10  C9     52.39  30.0  3
 I12  Var_11    H171  C17  C16  C15    57.52  30.0  3
 I12  Var_12    H181  C18  C16  C15    57.32  30.0  3
 I12  Var_13    H251  C25  C24  O7    179.55  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
 I12  chir_01  C6   N2   C7   C8   positiv
 I12  chir_02  C9   N3   C10  C13  negativ
 I12  chir_03  C14  N4   C15  C19  negativ
 I12  chir_04  C20  N5   C21  C26  positiv
 I12  chir_05  C27  C26  C28  C30  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
 I12  plan-1  N1   0.020
 I12  plan-1  C1   0.020
 I12  plan-1  C2   0.020
 I12  plan-1  C3   0.020
 I12  plan-1  C4   0.020
 I12  plan-1  O1   0.020
 I12  plan-1  C5   0.020
 I12  plan-1  H2   0.020
 I12  plan-2  C27  0.020
 I12  plan-2  C29  0.020
 I12  plan-2  N6   0.020
 I12  plan-2  C30  0.020
 I12  plan-2  O8   0.020
 I12  plan-2  HN6  0.020
 I12  plan-3  C20  0.020
 I12  plan-3  C21  0.020
 I12  plan-3  C22  0.020
 I12  plan-3  C23  0.020
 I12  plan-3  H21  0.020
 I12  plan-3  H22  0.020
 I12  plan-4  C22  0.020
 I12  plan-4  C23  0.020
 I12  plan-4  O6   0.020
 I12  plan-4  O7   0.020
 I12  plan-5  C1   0.020
 I12  plan-5  C5   0.020
 I12  plan-5  O2   0.020
 I12  plan-5  N2   0.020
 I12  plan-5  C6   0.020
 I12  plan-5  HN2  0.020
 I12  plan-6  C6   0.020
 I12  plan-6  C7   0.020
 I12  plan-6  O3   0.020
 I12  plan-6  N3   0.020
 I12  plan-6  C9   0.020
 I12  plan-6  HN3  0.020
 I12  plan-7  C9   0.020
 I12  plan-7  C13  0.020
 I12  plan-7  O4   0.020
 I12  plan-7  N4   0.020
 I12  plan-7  C14  0.020
 I12  plan-7  HN4  0.020
 I12  plan-8  C14  0.020
 I12  plan-8  C19  0.020
 I12  plan-8  O5   0.020
 I12  plan-8  N5   0.020
 I12  plan-8  C20  0.020
 I12  plan-8  HN5  0.020

