# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Mar  8 16:45:46 2022
#   Inital geometry file: a 206 line input string
#   Ligand name: N-[(2S)-3-{[(1S)-1-carboxy-2-phenylethyl]amino}-2-methyl-3-oxopropanoyl]-L-threonyl-N-[(3S,4S)-1,3-dihydroxy-6-methylheptan-4-yl]-L-allothreoninamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(C)C[C@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](C)C(=O)N[C@@H](Cc1ccccc1)C(O)=O)[C@@H](C)O)[C@H](C)O)[C@@H](O)CCO
#
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
 7IM  7IM  N-[(2S)-3-{[(1S)-1-carboxy-2-phenylethyl]amino}-2-methyl-3-oxopropanoyl]-L-threonyl-N-[(3S,4S)-1,3-dihydroxy-6-methylheptan-4-yl]-L-allothreoninamide  ligand  88  43  .  2022-03-10  2022-03-10
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_7IM
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
 7IM  C1    C  C      0   0.541    3.6491   0.8465  -0.9069
 7IM  N2    N  NH1    0  -0.607    3.4619   0.1931   0.2499
 7IM  C3    C  CH1    0  -0.195    3.5408  -1.2410   0.3665
 7IM  C4    C  CH2    0  -0.553    3.9281  -1.6346   1.7967
 7IM  C5    C  CR6    0   0.161    5.2686  -1.0837   2.1924
 7IM  C6    C  CR16   0  -0.307    6.4399  -1.7233   1.7905
 7IM  C7    C  CR16   0  -0.240    7.6844  -1.2028   2.1173
 7IM  C8    C  CR16   0  -0.274    7.7775  -0.0277   2.8531
 7IM  C9    C  CR16   0  -0.242    6.6178   0.6170   3.2616
 7IM  C10   C  CR16   0  -0.317    5.3750   0.0913   2.9316
 7IM  C11   C  C      0   0.514    2.2194  -1.9325  -0.0613
 7IM  O12   O  O      0  -0.593    1.2568  -1.1749  -0.3429
 7IM  O13   O  OC    -1  -0.572    2.2287  -3.1664  -0.0799
 7IM  O14   O  O      0  -0.486    4.1564   0.3385  -1.8970
 7IM  C15   C  CH1    0  -0.524    3.1593   2.2867  -0.9253
 7IM  C16   C  C      0   0.584    1.8578   2.3728  -1.7347
 7IM  N17   N  NH1    0  -0.657    0.9893   1.3725  -1.5276
 7IM  C18   C  CH1    0  -0.275   -0.2677   1.2688  -2.2150
 7IM  C19   C  C      0   0.600   -1.4198   1.4852  -1.2341
 7IM  N20   N  NH1    0  -0.639   -2.6302   1.6250  -1.8102
 7IM  C21   C  CH1    0  -0.241   -3.8386   1.8141  -1.0438
 7IM  C22   C  C      0   0.590   -4.4456   0.4549  -0.6893
 7IM  N23   N  NH1    0  -0.637   -4.1775   0.0259   0.5505
 7IM  C24   C  CH1    0  -0.119   -4.6472  -1.2278   1.1117
 7IM  C25   C  CH1    0   0.047   -5.8255  -0.9913   2.0716
 7IM  C26   C  CH2    0  -0.495   -7.0185  -0.3434   1.3787
 7IM  C27   C  CH2    0  -0.133   -8.2371  -0.2544   2.2789
 7IM  O28   O  OH1    0  -0.675   -9.2947   0.3267   1.5445
 7IM  O29   O  OH1    0  -0.666   -5.4328  -0.2666   3.2209
 7IM  C30   C  CH2    0  -0.413   -3.5035  -1.9734   1.7941
 7IM  C31   C  CH1    0  -0.234   -2.3156  -2.3161   0.8952
 7IM  C32   C  CH3    0  -0.669   -1.2497  -3.0409   1.7108
 7IM  C33   C  CH3    0  -0.655   -2.7285  -3.1608  -0.3052
 7IM  O34   O  O      0  -0.501   -5.1153  -0.1648  -1.5056
 7IM  C35   C  CH1    0   0.038   -4.8473   2.6652  -1.8272
 7IM  O36   O  OH1    0  -0.669   -6.0714   2.7112  -1.1242
 7IM  C37   C  CH3    0  -0.674   -4.3454   4.0850  -2.0057
 7IM  O38   O  O      0  -0.476   -1.2507   1.5517  -0.0295
 7IM  C39   C  CH1    0   0.038   -0.4313  -0.0837  -2.9528
 7IM  C40   C  CH3    0  -0.692    0.7764  -0.3756  -3.8335
 7IM  O41   O  OH1    0  -0.687   -0.7526  -1.1361  -2.0899
 7IM  O42   O  O      0  -0.493    1.6434   3.3143  -2.4837
 7IM  C43   C  CH3    0  -0.648    4.2282   3.2201  -1.4727
 7IM  HN2   H  HNH1   0   0.393    2.9651   0.6757   0.9822
 7IM  H3    H  HCH1   0   0.264    4.3264  -1.5904  -0.3070
 7IM  H4    H  HCH2   0   0.253    3.1587  -1.2862   2.4930
 7IM  H4A   H  HCH2   0   0.265    3.9359  -2.7233   1.8544
 7IM  H6    H  HCR6   0   0.246    6.3786  -2.6417   1.2167
 7IM  H7    H  HCR6   0   0.252    8.5833  -1.7168   1.8011
 7IM  H8    H  HCR6   0   0.253    8.7472   0.3803   3.1073
 7IM  H9    H  HCR6   0   0.252    6.6795   1.5306   3.8393
 7IM  H10   H  HCR6   0   0.244    4.4757   0.5999   3.2597
 7IM  H15   H  HCH1   0   0.291    2.9077   2.6028   0.0935
 7IM  HN17  H  HNH1   0   0.425    1.2209   0.5975  -0.9013
 7IM  H18   H  HCH1   0   0.282   -0.3049   2.0565  -2.9713
 7IM  HN20  H  HNH1   0   0.402   -2.7207   1.4894  -2.8056
 7IM  H21   H  HCH1   0   0.270   -3.5745   2.3541  -0.1315
 7IM  HN23  H  HNH1   0   0.396   -3.5393   0.5771   1.1039
 7IM  H24   H  HCH1   0   0.255   -5.0248  -1.8313   0.2847
 7IM  H25   H  HCH1   0   0.229   -6.1295  -1.9781   2.4385
 7IM  H26   H  HCH2   0   0.220   -6.7459   0.6604   1.0332
 7IM  H26A  H  HCH2   0   0.234   -7.2682  -0.9259   0.4877
 7IM  H27   H  HCH2   0   0.189   -8.5022  -1.2612   2.6302
 7IM  H27A  H  HCH2   0   0.193   -7.9980   0.3392   3.1689
 7IM  HO28  H  HOH1   0   0.452  -10.0566   0.3996   2.1259
 7IM  HO29  H  HOH1   0   0.441   -5.2960   0.6529   2.9678
 7IM  H30   H  HCH2   0   0.225   -3.1532  -1.3895   2.6513
 7IM  H30A  H  HCH2   0   0.219   -3.9142  -2.9019   2.2080
 7IM  H31   H  HCH1   0   0.236   -1.8742  -1.3890   0.5171
 7IM  H32   H  HCH3   0   0.202   -1.6174  -4.0088   2.0628
 7IM  H32A  H  HCH3   0   0.246   -0.3526  -3.2125   1.1157
 7IM  H32B  H  HCH3   0   0.212   -0.9565  -2.4626   2.5900
 7IM  H33   H  HCH3   0   0.224   -3.3692  -2.6114  -0.9955
 7IM  H33A  H  HCH3   0   0.225   -1.8526  -3.4828  -0.8691
 7IM  H33B  H  HCH3   0   0.200   -3.2664  -4.0576   0.0161
 7IM  H35   H  HCH1   0   0.220   -4.9926   2.2146  -2.8177
 7IM  HO36  H  HOH1   0   0.454   -6.5726   1.9182  -1.3372
 7IM  H37   H  HCH3   0   0.234   -3.3912   4.0979  -2.5310
 7IM  H37A  H  HCH3   0   0.243   -5.0546   4.6701  -2.5910
 7IM  H37B  H  HCH3   0   0.229   -4.2057   4.5777  -1.0417
 7IM  H39   H  HCH1   0   0.217   -1.2948   0.0337  -3.6169
 7IM  H40   H  HCH3   0   0.233    1.6910  -0.4832  -3.2507
 7IM  H40A  H  HCH3   0   0.235    0.6161  -1.2990  -4.3910
 7IM  H40B  H  HCH3   0   0.222    0.9345   0.4259  -4.5572
 7IM  HO41  H  HOH1   0   0.460   -0.0284  -1.2753  -1.4363
 7IM  H43   H  HCH3   0   0.241    3.8748   4.2488  -1.4829
 7IM  H43A  H  HCH3   0   0.237    5.1176   3.1821  -0.8434
 7IM  H43B  H  HCH3   0   0.233    4.5175   2.9474  -2.4862

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
 7IM  O14  C1    double    1.223  0.020  1.223
 7IM  N2   C1    single    1.342  0.020  1.342
 7IM  C1   C15   single    1.521  0.020  1.521
 7IM  C3   N2    single    1.441  0.020  1.441
 7IM  N2   HN2   single    0.890  0.020  1.040
 7IM  C4   C3    single    1.533  0.020  1.533
 7IM  C3   C11   single    1.552  0.020  1.552
 7IM  C3   H3    single    0.970  0.020  1.090
 7IM  C4   C5    single    1.502  0.020  1.502
 7IM  C4   H4    single    0.970  0.020  1.090
 7IM  C4   H4A   single    0.970  0.020  1.090
 7IM  C6   C5    aromatic  1.394  0.020  1.394
 7IM  C5   C10   aromatic  1.392  0.020  1.392
 7IM  C6   C7    aromatic  1.388  0.020  1.388
 7IM  C6   H6    single    0.930  0.020  1.080
 7IM  C7   C8    aromatic  1.390  0.020  1.390
 7IM  C7   H7    single    0.930  0.020  1.080
 7IM  C8   C9    aromatic  1.388  0.020  1.388
 7IM  C8   H8    single    0.930  0.020  1.080
 7IM  C10  C9    aromatic  1.389  0.020  1.389
 7IM  C9   H9    single    0.930  0.020  1.080
 7IM  C10  H10   single    0.930  0.020  1.080
 7IM  O12  C11   deloc     1.257  0.020  1.257
 7IM  C11  O13   deloc     1.234  0.020  1.234
 7IM  C15  C43   single    1.521  0.020  1.521
 7IM  C15  C16   single    1.535  0.020  1.535
 7IM  C15  H15   single    0.970  0.020  1.090
 7IM  C16  O42   double    1.222  0.020  1.222
 7IM  C16  N17   single    1.341  0.020  1.341
 7IM  N17  C18   single    1.436  0.020  1.436
 7IM  N17  HN17  single    0.860  0.020  1.020
 7IM  C18  C39   single    1.549  0.020  1.549
 7IM  C18  C19   single    1.528  0.020  1.528
 7IM  C18  H18   single    0.970  0.020  1.090
 7IM  O38  C19   double    1.218  0.020  1.218
 7IM  C19  N20   single    1.348  0.020  1.348
 7IM  N20  C21   single    1.443  0.020  1.443
 7IM  N20  HN20  single    0.860  0.020  1.020
 7IM  C21  C35   single    1.535  0.020  1.535
 7IM  C21  C22   single    1.530  0.020  1.530
 7IM  C21  H21   single    0.970  0.020  1.090
 7IM  C22  O34   double    1.224  0.020  1.224
 7IM  C22  N23   single    1.339  0.020  1.339
 7IM  N23  C24   single    1.452  0.020  1.452
 7IM  N23  HN23  single    0.860  0.020  1.020
 7IM  C30  C24   single    1.526  0.020  1.526
 7IM  C24  C25   single    1.538  0.020  1.538
 7IM  C24  H24   single    0.970  0.020  1.090
 7IM  O29  C25   single    1.414  0.020  1.414
 7IM  C25  C26   single    1.524  0.020  1.524
 7IM  C25  H25   single    0.970  0.020  1.090
 7IM  C27  C26   single    1.518  0.020  1.518
 7IM  C26  H26   single    0.970  0.020  1.090
 7IM  C26  H26A  single    0.970  0.020  1.090
 7IM  C27  O28   single    1.413  0.020  1.413
 7IM  C27  H27   single    0.970  0.020  1.090
 7IM  C27  H27A  single    0.970  0.020  1.090
 7IM  O28  HO28  single    0.850  0.020  0.980
 7IM  O29  HO29  single    0.850  0.020  0.980
 7IM  C30  C31   single    1.529  0.020  1.529
 7IM  C30  H30   single    0.970  0.020  1.090
 7IM  C30  H30A  single    0.970  0.020  1.090
 7IM  C32  C31   single    1.525  0.020  1.525
 7IM  C33  C31   single    1.525  0.020  1.525
 7IM  C31  H31   single    0.970  0.020  1.090
 7IM  C32  H32   single    0.970  0.020  1.090
 7IM  C32  H32A  single    0.970  0.020  1.090
 7IM  C32  H32B  single    0.970  0.020  1.090
 7IM  C33  H33   single    0.970  0.020  1.090
 7IM  C33  H33A  single    0.970  0.020  1.090
 7IM  C33  H33B  single    0.970  0.020  1.090
 7IM  C37  C35   single    1.516  0.020  1.516
 7IM  O36  C35   single    1.412  0.020  1.412
 7IM  C35  H35   single    0.970  0.020  1.090
 7IM  O36  HO36  single    0.850  0.020  0.980
 7IM  C37  H37   single    0.970  0.020  1.090
 7IM  C37  H37A  single    0.970  0.020  1.090
 7IM  C37  H37B  single    0.970  0.020  1.090
 7IM  O41  C39   single    1.398  0.020  1.398
 7IM  C39  C40   single    1.523  0.020  1.523
 7IM  C39  H39   single    0.970  0.020  1.090
 7IM  C40  H40   single    0.970  0.020  1.090
 7IM  C40  H40A  single    0.970  0.020  1.090
 7IM  C40  H40B  single    0.970  0.020  1.090
 7IM  O41  HO41  single    0.850  0.020  0.980
 7IM  C43  H43   single    0.970  0.020  1.090
 7IM  C43  H43A  single    0.970  0.020  1.090
 7IM  C43  H43B  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
 7IM  C15   C1   O14   121.13  3.000
 7IM  C15   C1   N2    115.25  3.000
 7IM  O14   C1   N2    123.61  3.000
 7IM  HN2   N2   C3    116.40  3.000
 7IM  HN2   N2   C1    117.52  3.000
 7IM  C3    N2   C1    123.15  3.000
 7IM  H3    C3   C11   107.46  3.000
 7IM  H3    C3   C4    108.15  3.000
 7IM  C11   C3   C4    110.97  3.000
 7IM  H3    C3   N2    107.93  3.000
 7IM  C11   C3   N2    112.00  3.000
 7IM  C4    C3   N2    110.17  3.000
 7IM  H4A   C4   H4    106.81  3.000
 7IM  H4A   C4   C5    110.23  3.000
 7IM  H4    C4   C5    110.05  3.000
 7IM  H4A   C4   C3    107.92  3.000
 7IM  H4    C4   C3    109.52  3.000
 7IM  C5    C4   C3    112.14  3.000
 7IM  C10   C5   C6    118.44  3.000
 7IM  C10   C5   C4    121.17  3.000
 7IM  C6    C5   C4    120.37  3.000
 7IM  H6    C6   C7    119.52  3.000
 7IM  H6    C6   C5    119.58  3.000
 7IM  C7    C6   C5    120.90  3.000
 7IM  H7    C7   C8    120.03  3.000
 7IM  H7    C7   C6    119.85  3.000
 7IM  C8    C7   C6    120.12  3.000
 7IM  H8    C8   C9    120.28  3.000
 7IM  H8    C8   C7    120.21  3.000
 7IM  C9    C8   C7    119.51  3.000
 7IM  H9    C9   C10   119.81  3.000
 7IM  H9    C9   C8    120.08  3.000
 7IM  C10   C9   C8    120.11  3.000
 7IM  H10   C10  C9    119.52  3.000
 7IM  H10   C10  C5    119.56  3.000
 7IM  C9    C10  C5    120.93  3.000
 7IM  O13   C11  O12   127.23  3.000
 7IM  O13   C11  C3    116.32  3.000
 7IM  O12   C11  C3    116.44  3.000
 7IM  H15   C15  C43   108.60  3.000
 7IM  H15   C15  C16   106.22  3.000
 7IM  C43   C15  C16   111.82  3.000
 7IM  H15   C15  C1    109.61  3.000
 7IM  C16   C15  C1    109.42  3.000
 7IM  C43   C15  C1    111.04  3.000
 7IM  O42   C16  N17   123.76  3.000
 7IM  N17   C16  C15   115.21  3.000
 7IM  O42   C16  C15   121.01  3.000
 7IM  HN17  N17  C18   115.88  3.000
 7IM  HN17  N17  C16   120.87  3.000
 7IM  C18   N17  C16   123.15  3.000
 7IM  H18   C18  C39   107.22  3.000
 7IM  H18   C18  C19   108.45  3.000
 7IM  C39   C18  C19   110.47  3.000
 7IM  H18   C18  N17   108.00  3.000
 7IM  C19   C18  N17   110.02  3.000
 7IM  C39   C18  N17   112.54  3.000
 7IM  O38   C19  N20   122.80  3.000
 7IM  N20   C19  C18   114.66  3.000
 7IM  O38   C19  C18   122.52  3.000
 7IM  HN20  N20  C21   117.81  3.000
 7IM  HN20  N20  C19   119.24  3.000
 7IM  C21   N20  C19   122.58  3.000
 7IM  H21   C21  C35   108.12  3.000
 7IM  H21   C21  C22   109.96  3.000
 7IM  C35   C21  C22   110.50  3.000
 7IM  H21   C21  N20   107.80  3.000
 7IM  C22   C21  N20   109.80  3.000
 7IM  C35   C21  N20   110.60  3.000
 7IM  O34   C22  N23   124.38  3.000
 7IM  N23   C22  C21   114.81  3.000
 7IM  O34   C22  C21   120.80  3.000
 7IM  HN23  N23  C24   117.68  3.000
 7IM  HN23  N23  C22   117.36  3.000
 7IM  C24   N23  C22   124.74  3.000
 7IM  H24   C24  C30   109.14  3.000
 7IM  H24   C24  C25   107.03  3.000
 7IM  C30   C24  C25   111.72  3.000
 7IM  H24   C24  N23   107.25  3.000
 7IM  C25   C24  N23   110.88  3.000
 7IM  C30   C24  N23   110.63  3.000
 7IM  H25   C25  O29   105.45  3.000
 7IM  H25   C25  C26   108.54  3.000
 7IM  O29   C25  C26   111.65  3.000
 7IM  H25   C25  C24   106.44  3.000
 7IM  C26   C25  C24   112.41  3.000
 7IM  O29   C25  C24   111.91  3.000
 7IM  H26A  C26  H26   106.73  3.000
 7IM  H26A  C26  C27   109.34  3.000
 7IM  H26   C26  C27   109.45  3.000
 7IM  H26A  C26  C25   108.83  3.000
 7IM  H26   C26  C25   109.76  3.000
 7IM  C27   C26  C25   112.56  3.000
 7IM  H27A  C27  H27   106.81  3.000
 7IM  H27A  C27  O28   111.26  3.000
 7IM  H27   C27  O28   111.26  3.000
 7IM  H27A  C27  C26   109.77  3.000
 7IM  H27   C27  C26   109.25  3.000
 7IM  O28   C27  C26   108.47  3.000
 7IM  HO28  O28  C27   108.07  3.000
 7IM  HO29  O29  C25   108.36  3.000
 7IM  H30A  C30  H30   106.02  3.000
 7IM  H30A  C30  C31   108.86  3.000
 7IM  H30   C30  C31   109.35  3.000
 7IM  H30A  C30  C24   107.57  3.000
 7IM  H30   C30  C24   109.22  3.000
 7IM  C31   C30  C24   115.40  3.000
 7IM  H31   C31  C33   107.85  3.000
 7IM  H31   C31  C32   107.79  3.000
 7IM  C33   C31  C32   110.30  3.000
 7IM  H31   C31  C30   109.07  3.000
 7IM  C33   C31  C30   112.13  3.000
 7IM  C32   C31  C30   109.58  3.000
 7IM  H32B  C32  H32A  107.57  3.000
 7IM  H32B  C32  H32   107.44  3.000
 7IM  H32A  C32  H32   108.25  3.000
 7IM  H32B  C32  C31   111.49  3.000
 7IM  H32A  C32  C31   110.97  3.000
 7IM  H32   C32  C31   110.96  3.000
 7IM  H33B  C33  H33A  107.74  3.000
 7IM  H33B  C33  H33   108.06  3.000
 7IM  H33A  C33  H33   107.06  3.000
 7IM  H33B  C33  C31   110.86  3.000
 7IM  H33A  C33  C31   110.68  3.000
 7IM  H33   C33  C31   112.24  3.000
 7IM  H35   C35  C37   108.77  3.000
 7IM  H35   C35  O36   110.35  3.000
 7IM  C37   C35  O36   108.36  3.000
 7IM  H35   C35  C21   108.66  3.000
 7IM  O36   C35  C21   109.49  3.000
 7IM  C37   C35  C21   111.21  3.000
 7IM  HO36  O36  C35   108.33  3.000
 7IM  H37B  C37  H37A  108.38  3.000
 7IM  H37B  C37  H37   107.97  3.000
 7IM  H37A  C37  H37   107.74  3.000
 7IM  H37B  C37  C35   111.16  3.000
 7IM  H37A  C37  C35   110.52  3.000
 7IM  H37   C37  C35   110.96  3.000
 7IM  H39   C39  O41   105.88  3.000
 7IM  H39   C39  C40   107.16  3.000
 7IM  O41   C39  C40   113.25  3.000
 7IM  H39   C39  C18   106.16  3.000
 7IM  C40   C39  C18   111.04  3.000
 7IM  O41   C39  C18   112.79  3.000
 7IM  H40B  C40  H40A  107.71  3.000
 7IM  H40B  C40  H40   107.79  3.000
 7IM  H40A  C40  H40   108.25  3.000
 7IM  H40B  C40  C39   110.95  3.000
 7IM  H40A  C40  C39   109.96  3.000
 7IM  H40   C40  C39   112.04  3.000
 7IM  HO41  O41  C39   110.29  3.000
 7IM  H43B  C43  H43A  108.17  3.000
 7IM  H43B  C43  H43   108.33  3.000
 7IM  H43A  C43  H43   107.67  3.000
 7IM  H43B  C43  C15   111.59  3.000
 7IM  H43A  C43  C15   110.14  3.000
 7IM  H43   C43  C15   110.82  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
 7IM  CONST_01  C8    C7   C6   C5      0.00   0.0  0
 7IM  CONST_02  C8    C9   C10  C5      0.00   0.0  0
 7IM  CONST_03  C9    C10  C5   C6      0.00   0.0  0
 7IM  CONST_04  C9    C8   C7   C6      0.00   0.0  0
 7IM  CONST_05  C10   C5   C6   C7      0.00   0.0  0
 7IM  CONST_06  C10   C9   C8   C7      0.00   0.0  0
 7IM  CONST_07  C7    C6   C5   C4    180.00   0.0  0
 7IM  CONST_08  C9    C10  C5   C4    180.00   0.0  0
 7IM  CONST_09  H7    C7   C6   C5    180.00   0.0  0
 7IM  CONST_10  H9    C9   C10  C5    180.00   0.0  0
 7IM  CONST_11  H10   C10  C5   C6    180.00   0.0  0
 7IM  CONST_12  H8    C8   C7   C6    180.00   0.0  0
 7IM  CONST_13  H6    C6   C7   C8    180.00   0.0  0
 7IM  CONST_16  C18   N17  C16  C15   180.00   0.0  0
 7IM  CONST_17  O42   C16  N17  C18     0.00   0.0  0
 7IM  CONST_18  C21   N20  C19  C18   180.00   0.0  0
 7IM  CONST_19  O38   C19  N20  C21     0.00   0.0  0
 7IM  CONST_20  C24   N23  C22  C21   180.00   0.0  0
 7IM  CONST_21  O34   C22  N23  C24     0.00   0.0  0
 7IM  CONST_22  HN2   N2   C1   O14   180.00   0.0  0
 7IM  CONST_23  HN17  N17  C16  C15     0.00   0.0  0
 7IM  CONST_24  HN20  N20  C19  C18     0.00   0.0  0
 7IM  CONST_25  HN23  N23  C22  C21     0.00   0.0  0
 7IM  Var_01    C6    C5   C4   C3    -80.68  30.0  2
 7IM  Var_02    C32   C31  C30  C24   179.36  30.0  3
 7IM  Var_03    O28   C27  C26  C25  -178.61  30.0  2
 7IM  Var_04    H32   C32  C31  C30    64.98  30.0  3
 7IM  Var_05    H33   C33  C31  C30    66.65  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
 7IM  chir_01  C3   N2   C4   C11  negativ
 7IM  chir_02  C15  C16  C43  C1   positiv
 7IM  chir_03  C18  N17  C39  C19  negativ
 7IM  chir_04  C21  N20  C35  C22  negativ
 7IM  chir_05  C24  N23  C30  C25  negativ
 7IM  chir_06  C25  O29  C24  C26  positiv
 7IM  chir_07  C35  O36  C21  C37  positiv
 7IM  chir_08  C39  O41  C18  C40  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
 7IM  plan-1  C4    0.020
 7IM  plan-1  C5    0.020
 7IM  plan-1  C6    0.020
 7IM  plan-1  C7    0.020
 7IM  plan-1  C8    0.020
 7IM  plan-1  C9    0.020
 7IM  plan-1  C10   0.020
 7IM  plan-1  H6    0.020
 7IM  plan-1  H7    0.020
 7IM  plan-1  H8    0.020
 7IM  plan-1  H9    0.020
 7IM  plan-1  H10   0.020
 7IM  plan-2  C3    0.020
 7IM  plan-2  C11   0.020
 7IM  plan-2  O12   0.020
 7IM  plan-2  O13   0.020
 7IM  plan-3  C1    0.020
 7IM  plan-3  N2    0.020
 7IM  plan-3  C3    0.020
 7IM  plan-3  O14   0.020
 7IM  plan-3  C15   0.020
 7IM  plan-3  HN2   0.020
 7IM  plan-4  C15   0.020
 7IM  plan-4  C16   0.020
 7IM  plan-4  N17   0.020
 7IM  plan-4  C18   0.020
 7IM  plan-4  O42   0.020
 7IM  plan-4  HN17  0.020
 7IM  plan-5  C18   0.020
 7IM  plan-5  C19   0.020
 7IM  plan-5  N20   0.020
 7IM  plan-5  C21   0.020
 7IM  plan-5  O38   0.020
 7IM  plan-5  HN20  0.020
 7IM  plan-6  C21   0.020
 7IM  plan-6  C22   0.020
 7IM  plan-6  N23   0.020
 7IM  plan-6  C24   0.020
 7IM  plan-6  O34   0.020
 7IM  plan-6  HN23  0.020

