# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat May  9 13:21:10 2020
#   Inital geometry file: a 198 line input string
#   Ligand name: benzyl [(1S,9S)-1,9-bis(2-methylpropyl)-2,5,8,11-tetraoxo-13-phenyl-12-oxa-3,4,6,7,10-pentaazatridec-1-yl]carbamate (non-preferred name)
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)NNC(=O)NNC(=O)[C@H](CC(C)C)NC(=O)OCc2ccccc2
#
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
 INA  INA  'benzyl [(1S,9S)-1,9-bis(2-methylpropyl)-2,5,8,11-tetraoxo-13-phenyl-12-oxa-3,4,6,7,10-pentaazatridec-1-yl]carbamate (non-preferred name)'  ligand  82  42  .  2021-08-11  2021-08-11  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_INA
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
 INA  C1    C  CR16  0  -0.261   0.5904  -4.1087   8.2210
 INA  C2    C  CR16  0  -0.242   1.5357  -3.1284   8.4895
 INA  C3    C  CR16  0  -0.296   1.3893  -1.8569   7.9493
 INA  C4    C  CR6   0   0.075   0.2985  -1.5530   7.1420
 INA  C5    C  CR16  0  -0.284  -0.6459  -2.5422   6.8776
 INA  C6    C  CR16  0  -0.243  -0.5016  -3.8137   7.4129
 INA  C7    C  CH2   0  -0.241   0.1492  -0.1878   6.5431
 INA  O8    O  O2    0  -0.476   0.6008  -0.2744   5.1848
 INA  C9    C  C     0   0.769   0.4864   0.8238   4.4378
 INA  O10   O  O     0  -0.517   0.0533   1.8860   4.8365
 INA  C11   C  CH1   0  -0.199   0.7727   1.6301   2.1808
 INA  C12   C  CH2   0  -0.450   1.3669   1.1571   0.8488
 INA  C13   C  CH1   0  -0.237   2.8487   0.7775   0.8985
 INA  C14   C  CH3   0  -0.661   3.2755   0.2494  -0.4673
 INA  C15   C  CH3   0  -0.661   3.7307   1.9442   1.3269
 INA  C16   C  C     0   0.554  -0.7064   1.9268   1.9557
 INA  O17   O  O     0  -0.442  -1.5677   1.0791   2.0233
 INA  N18   N  NH1   0  -0.536  -0.9655   3.2092   1.5829
 INA  N19   N  NH1   0  -0.488  -2.2296   3.5862   1.2252
 INA  N20   N  NH1   0  -0.666   0.9308   0.6133   3.1833
 INA  C21   C  C     0   0.668  -2.7037   3.2563  -0.0270
 INA  O22   O  O     0  -0.482  -3.8886   3.1462  -0.2609
 INA  C23   C  CR16  0  -0.261   3.5492  -5.2864  -3.8249
 INA  C24   C  CR16  0  -0.241   3.4041  -4.7492  -5.0965
 INA  C25   C  CR16  0  -0.294   2.9097  -3.4604  -5.2534
 INA  C26   C  CR6   0   0.079   2.5601  -2.6974  -4.1447
 INA  C27   C  CR16  0  -0.292   2.7071  -3.2449  -2.8724
 INA  C28   C  CR16  0  -0.241   3.1987  -4.5316  -2.7115
 INA  C29   C  CH2   0  -0.249   2.0172  -1.3111  -4.3098
 INA  O30   O  O2    0  -0.476   0.5918  -1.3946  -4.1811
 INA  C31   C  C     0   0.770  -0.0704  -0.2410  -4.0789
 INA  O32   O  O     0  -0.512   0.4537   0.8531  -4.0842
 INA  C33   C  CH1   0  -0.206  -2.2585   0.6701  -3.6568
 INA  C34   C  CH2   0  -0.445  -3.7239   0.2353  -3.6492
 INA  C35   C  CH1   0  -0.235  -4.2600  -0.2560  -4.9957
 INA  C36   C  CH3   0  -0.652  -5.7096  -0.7002  -4.8241
 INA  C37   C  CH3   0  -0.666  -4.1516   0.8129  -6.0777
 INA  C38   C  C     0   0.554  -1.9013   1.2126  -2.2754
 INA  O39   O  O     0  -0.445  -1.5841   0.4949  -1.3514
 INA  N40   N  NH1   0  -0.496  -2.0109   2.5569  -2.1610
 INA  N41   N  NH1   0  -0.502  -1.7298   3.1724  -0.9844
 INA  N42   N  NH1   0  -0.662  -1.4026  -0.4390  -3.9874
 INA  H1    H  HCR6  0   0.259   0.7005  -5.0994   8.6429
 INA  H2    H  HCR6  0   0.259   2.3871  -3.3515   9.1194
 INA  H3    H  HCR6  0   0.256   2.1285  -1.0936   8.1614
 INA  H5    H  HCR6  0   0.255  -1.5026  -2.3139   6.2541
 INA  H6    H  HCR6  0   0.259  -1.2420  -4.5748   7.2030
 INA  H71   H  HCH2  0   0.251   0.7468   0.5439   7.0905
 INA  H72   H  HCH2  0   0.250  -0.8935   0.1353   6.5687
 INA  H11   H  HCH1  0   0.281   1.2852   2.5429   2.4995
 INA  H121  H  HCH2  0   0.245   1.2341   1.9560   0.1127
 INA  H122  H  HCH2  0   0.258   0.7827   0.3062   0.4863
 INA  H13   H  HCH1  0   0.227   2.9796  -0.0344   1.6219
 INA  H141  H  HCH3  0   0.233   4.3193  -0.0665  -0.4583
 INA  H142  H  HCH3  0   0.230   2.6712  -0.6093  -0.7668
 INA  H143  H  HCH3  0   0.219   3.1650   1.0167  -1.2370
 INA  H151  H  HCH3  0   0.218   3.6429   2.7772   0.6250
 INA  H152  H  HCH3  0   0.232   3.4754   2.3158   2.3205
 INA  H153  H  HCH3  0   0.234   4.7794   1.6449   1.3532
 INA  HN8   H  HNH1  0   0.424  -0.2848   3.9435   1.7066
 INA  HN9   H  HNH1  0   0.408  -2.9218   3.5567   1.9620
 INA  HN0   H  HNH1  0   0.407   1.1341  -0.3292   2.8893
 INA  H24   H  HCR6  0   0.259   3.6748  -5.3316  -5.9676
 INA  H25   H  HCR6  0   0.257   2.7972  -3.0448  -6.2477
 INA  H27   H  HCR6  0   0.258   2.4434  -2.6598  -1.9987
 INA  H28   H  HCR6  0   0.259   3.3142  -4.9444  -1.7178
 INA  H291  H  HCH2  0   0.253   2.2782  -0.9040  -5.2890
 INA  H292  H  HCH2  0   0.247   2.4240  -0.6435  -3.5476
 INA  H33   H  HCH1  0   0.277  -2.1237   1.4583  -4.4026
 INA  H341  H  HCH2  0   0.250  -3.8554  -0.5445  -2.8923
 INA  H342  H  HCH2  0   0.250  -4.3264   1.0872  -3.3185
 INA  H35   H  HCH1  0   0.226  -3.6764  -1.1275  -5.3116
 INA  H361  H  HCH3  0   0.230  -6.1208  -1.0738  -5.7627
 INA  H362  H  HCH3  0   0.228  -5.8015  -1.4957  -4.0826
 INA  H363  H  HCH3  0   0.216  -6.3357   0.1333  -4.4957
 INA  H371  H  HCH3  0   0.218  -4.6652   1.7281  -5.7724
 INA  H372  H  HCH3  0   0.231  -3.1174   1.0718  -6.3079
 INA  H373  H  HCH3  0   0.234  -4.6093   0.4705  -7.0067
 INA  HN4   H  HNH1  0   0.417  -2.1869   3.1466  -2.9595
 INA  HN1   H  HNH1  0   0.414  -0.7585   3.1797  -0.7124
 INA  HN2   H  HNH1  0   0.403  -1.7428  -1.3739  -3.8203
 INA  H23   H  HCR6  0   0.260   3.9379  -6.2887  -3.6991

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
 INA  C1   C2    aromatic  1.388  0.020  1.388
 INA  C1   C6    aromatic  1.390  0.020  1.390
 INA  C1   H1    single    0.930  0.020  1.080
 INA  C2   C3    aromatic  1.389  0.020  1.389
 INA  C2   H2    single    0.930  0.020  1.080
 INA  C3   C4    aromatic  1.391  0.020  1.391
 INA  C3   H3    single    0.930  0.020  1.080
 INA  C4   C5    aromatic  1.393  0.020  1.393
 INA  C4   C7    single    1.498  0.020  1.498
 INA  C5   C6    aromatic  1.387  0.020  1.387
 INA  C5   H5    single    0.930  0.020  1.080
 INA  C6   H6    single    0.930  0.020  1.080
 INA  C7   O8    single    1.434  0.020  1.434
 INA  C7   H71   single    0.970  0.020  1.090
 INA  C7   H72   single    0.970  0.020  1.090
 INA  O8   C9    single    1.333  0.020  1.333
 INA  C9   O10   double    1.214  0.020  1.214
 INA  C9   N20   single    1.347  0.020  1.347
 INA  C11  C12   single    1.533  0.020  1.533
 INA  C11  C16   single    1.525  0.020  1.525
 INA  C11  N20   single    1.437  0.020  1.437
 INA  C11  H11   single    0.970  0.020  1.090
 INA  C12  C13   single    1.531  0.020  1.531
 INA  C12  H121  single    0.970  0.020  1.090
 INA  C12  H122  single    0.970  0.020  1.090
 INA  C13  C14   single    1.525  0.020  1.525
 INA  C13  C15   single    1.524  0.020  1.524
 INA  C13  H13   single    0.970  0.020  1.090
 INA  C14  H141  single    0.970  0.020  1.090
 INA  C14  H142  single    0.970  0.020  1.090
 INA  C14  H143  single    0.970  0.020  1.090
 INA  C15  H151  single    0.970  0.020  1.090
 INA  C15  H152  single    0.970  0.020  1.090
 INA  C15  H153  single    0.970  0.020  1.090
 INA  C16  O17   double    1.210  0.020  1.210
 INA  C16  N18   single    1.360  0.020  1.360
 INA  N18  N19   single    1.367  0.020  1.367
 INA  N18  HN8   single    0.860  0.020  1.020
 INA  N19  C21   single    1.379  0.020  1.379
 INA  N19  HN9   single    0.890  0.020  1.040
 INA  N20  HN0   single    0.860  0.020  1.020
 INA  C21  O22   double    1.213  0.020  1.213
 INA  C21  N41   single    1.368  0.020  1.368
 INA  C23  C24   aromatic  1.388  0.020  1.388
 INA  C23  C28   aromatic  1.390  0.020  1.390
 INA  C23  H23   single    0.930  0.020  1.080
 INA  C24  C25   aromatic  1.389  0.020  1.389
 INA  C24  H24   single    0.930  0.020  1.080
 INA  C25  C26   aromatic  1.391  0.020  1.391
 INA  C25  H25   single    0.930  0.020  1.080
 INA  C26  C27   aromatic  1.393  0.020  1.393
 INA  C26  C29   single    1.498  0.020  1.498
 INA  C27  C28   aromatic  1.387  0.020  1.387
 INA  C27  H27   single    0.930  0.020  1.080
 INA  C28  H28   single    0.930  0.020  1.080
 INA  C29  O30   single    1.434  0.020  1.434
 INA  C29  H291  single    0.970  0.020  1.090
 INA  C29  H292  single    0.970  0.020  1.090
 INA  O30  C31   single    1.334  0.020  1.334
 INA  C31  O32   double    1.213  0.020  1.213
 INA  C31  N42   single    1.350  0.020  1.350
 INA  C33  C34   single    1.529  0.020  1.529
 INA  C33  C38   single    1.526  0.020  1.526
 INA  C33  N42   single    1.440  0.020  1.440
 INA  C33  H33   single    0.970  0.020  1.090
 INA  C34  C35   single    1.530  0.020  1.530
 INA  C34  H341  single    0.970  0.020  1.090
 INA  C34  H342  single    0.970  0.020  1.090
 INA  C35  C36   single    1.526  0.020  1.526
 INA  C35  C37   single    1.525  0.020  1.525
 INA  C35  H35   single    0.970  0.020  1.090
 INA  C36  H361  single    0.970  0.020  1.090
 INA  C36  H362  single    0.970  0.020  1.090
 INA  C36  H363  single    0.970  0.020  1.090
 INA  C37  H371  single    0.970  0.020  1.090
 INA  C37  H372  single    0.970  0.020  1.090
 INA  C37  H373  single    0.970  0.020  1.090
 INA  C38  O39   double    1.212  0.020  1.212
 INA  C38  N40   single    1.354  0.020  1.354
 INA  N40  N41   single    1.357  0.020  1.357
 INA  N40  HN4   single    0.860  0.020  1.020
 INA  N41  HN1   single    0.890  0.020  1.040
 INA  N42  HN2   single    0.890  0.020  1.040

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
 INA  H1    C1   C6    120.05  3.000
 INA  H1    C1   C2    120.12  3.000
 INA  C6    C1   C2    119.84  3.000
 INA  H2    C2   C3    119.86  3.000
 INA  H2    C2   C1    120.18  3.000
 INA  C3    C2   C1    119.96  3.000
 INA  H3    C3   C4    119.65  3.000
 INA  H3    C3   C2    119.79  3.000
 INA  C4    C3   C2    120.56  3.000
 INA  C7    C4   C5    120.24  3.000
 INA  C7    C4   C3    120.62  3.000
 INA  C5    C4   C3    119.13  3.000
 INA  H5    C5   C6    119.82  3.000
 INA  H5    C5   C4    119.70  3.000
 INA  C6    C5   C4    120.48  3.000
 INA  H6    C6   C5    119.91  3.000
 INA  H6    C6   C1    120.05  3.000
 INA  C5    C6   C1    120.04  3.000
 INA  H72   C7   H71   108.21  3.000
 INA  H72   C7   O8    109.93  3.000
 INA  H71   C7   O8    110.06  3.000
 INA  H72   C7   C4    110.82  3.000
 INA  H71   C7   C4    110.84  3.000
 INA  O8    C7   C4    106.99  3.000
 INA  C9    O8   C7    117.00  3.000
 INA  N20   C9   O10   124.05  3.000
 INA  N20   C9   O8    111.39  3.000
 INA  O10   C9   O8    124.56  3.000
 INA  H11   C11  N20   109.61  3.000
 INA  H11   C11  C16   109.57  3.000
 INA  N20   C11  C16   110.33  3.000
 INA  H11   C11  C12   109.20  3.000
 INA  N20   C11  C12   110.19  3.000
 INA  C16   C11  C12   107.91  3.000
 INA  H122  C12  H121  106.26  3.000
 INA  H122  C12  C13   109.57  3.000
 INA  H121  C12  C13   108.68  3.000
 INA  H122  C12  C11   108.72  3.000
 INA  H121  C12  C11   108.19  3.000
 INA  C13   C12  C11   115.06  3.000
 INA  H13   C13  C15   108.22  3.000
 INA  H13   C13  C14   107.53  3.000
 INA  C15   C13  C14   110.79  3.000
 INA  H13   C13  C12   108.72  3.000
 INA  C15   C13  C12   112.31  3.000
 INA  C14   C13  C12   109.13  3.000
 INA  H143  C14  H142  107.65  3.000
 INA  H143  C14  H141  107.82  3.000
 INA  H142  C14  H141  107.71  3.000
 INA  H143  C14  C13   111.06  3.000
 INA  H142  C14  C13   111.29  3.000
 INA  H141  C14  C13   111.15  3.000
 INA  H153  C15  H152  107.24  3.000
 INA  H153  C15  H151  107.57  3.000
 INA  H152  C15  H151  107.85  3.000
 INA  H153  C15  C13   110.67  3.000
 INA  H152  C15  C13   112.41  3.000
 INA  H151  C15  C13   110.89  3.000
 INA  N18   C16  O17   122.69  3.000
 INA  N18   C16  C11   114.11  3.000
 INA  O17   C16  C11   123.06  3.000
 INA  HN8   N18  N19   117.09  3.000
 INA  HN8   N18  C16   121.60  3.000
 INA  N19   N18  C16   120.53  3.000
 INA  HN9   N19  C21   114.78  3.000
 INA  HN9   N19  N18   115.75  3.000
 INA  C21   N19  N18   119.31  3.000
 INA  HN0   N20  C11   118.72  3.000
 INA  HN0   N20  C9    118.95  3.000
 INA  C11   N20  C9    120.19  3.000
 INA  N41   C21  O22   123.71  3.000
 INA  N41   C21  N19   113.91  3.000
 INA  O22   C21  N19   122.19  3.000
 INA  H23   C23  C28   120.02  3.000
 INA  H23   C23  C24   120.16  3.000
 INA  C28   C23  C24   119.82  3.000
 INA  H24   C24  C25   119.82  3.000
 INA  H24   C24  C23   120.19  3.000
 INA  C25   C24  C23   119.98  3.000
 INA  H25   C25  C26   119.68  3.000
 INA  H25   C25  C24   119.77  3.000
 INA  C26   C25  C24   120.56  3.000
 INA  C29   C26  C27   120.18  3.000
 INA  C29   C26  C25   120.73  3.000
 INA  C27   C26  C25   119.08  3.000
 INA  H27   C27  C28   119.57  3.000
 INA  H27   C27  C26   119.89  3.000
 INA  C28   C27  C26   120.54  3.000
 INA  H28   C28  C27   119.89  3.000
 INA  H28   C28  C23   120.10  3.000
 INA  C27   C28  C23   120.01  3.000
 INA  H292  C29  H291  107.99  3.000
 INA  H292  C29  O30   110.09  3.000
 INA  H291  C29  O30   109.86  3.000
 INA  H292  C29  C26   110.72  3.000
 INA  H291  C29  C26   110.93  3.000
 INA  O30   C29  C26   107.25  3.000
 INA  C31   O30  C29   116.75  3.000
 INA  N42   C31  O32   123.98  3.000
 INA  N42   C31  O30   111.60  3.000
 INA  O32   C31  O30   124.41  3.000
 INA  H33   C33  N42   108.99  3.000
 INA  H33   C33  C38   109.40  3.000
 INA  N42   C33  C38   110.04  3.000
 INA  H33   C33  C34   109.06  3.000
 INA  N42   C33  C34   110.61  3.000
 INA  C38   C33  C34   108.72  3.000
 INA  H342  C34  H341  106.22  3.000
 INA  H342  C34  C35   108.84  3.000
 INA  H341  C34  C35   109.73  3.000
 INA  H342  C34  C33   107.92  3.000
 INA  H341  C34  C33   108.74  3.000
 INA  C35   C34  C33   115.02  3.000
 INA  H35   C35  C37   108.37  3.000
 INA  H35   C35  C36   107.88  3.000
 INA  C37   C35  C36   110.58  3.000
 INA  H35   C35  C34   108.82  3.000
 INA  C37   C35  C34   111.99  3.000
 INA  C36   C35  C34   109.11  3.000
 INA  H363  C36  H362  107.66  3.000
 INA  H363  C36  H361  107.68  3.000
 INA  H362  C36  H361  107.65  3.000
 INA  H363  C36  C35   110.86  3.000
 INA  H362  C36  C35   111.63  3.000
 INA  H361  C36  C35   111.17  3.000
 INA  H373  C37  H372  107.02  3.000
 INA  H373  C37  H371  107.67  3.000
 INA  H372  C37  H371  107.80  3.000
 INA  H373  C37  C35   110.76  3.000
 INA  H372  C37  C35   112.56  3.000
 INA  H371  C37  C35   110.82  3.000
 INA  N40   C38  O39   123.01  3.000
 INA  N40   C38  C33   114.24  3.000
 INA  O39   C38  C33   122.72  3.000
 INA  HN4   N40  N41   117.23  3.000
 INA  HN4   N40  C38   121.88  3.000
 INA  N41   N40  C38   120.45  3.000
 INA  HN1   N41  N40   115.88  3.000
 INA  HN1   N41  C21   119.76  3.000
 INA  N40   N41  C21   119.14  3.000
 INA  HN2   N42  C33   118.39  3.000
 INA  HN2   N42  C31   118.68  3.000
 INA  C33   N42  C31   119.30  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
 INA  CONST_01  C4    C3   C2   C1      0.00   0.0  0
 INA  CONST_02  C4    C5   C6   C1      0.00   0.0  0
 INA  CONST_03  C5    C6   C1   C2      0.00   0.0  0
 INA  CONST_04  C5    C4   C3   C2      0.00   0.0  0
 INA  CONST_05  C6    C1   C2   C3      0.00   0.0  0
 INA  CONST_06  C6    C5   C4   C3      0.00   0.0  0
 INA  CONST_07  C26   C25  C24  C23     0.00   0.0  0
 INA  CONST_08  C26   C27  C28  C23     0.00   0.0  0
 INA  CONST_09  C27   C28  C23  C24     0.00   0.0  0
 INA  CONST_10  C27   C26  C25  C24     0.00   0.0  0
 INA  CONST_11  C28   C23  C24  C25     0.00   0.0  0
 INA  CONST_12  C28   C27  C26  C25     0.00   0.0  0
 INA  CONST_13  C7    C4   C3   C2    180.00   0.0  0
 INA  CONST_14  C7    C4   C5   C6    180.00   0.0  0
 INA  CONST_15  C29   C26  C25  C24   180.00   0.0  0
 INA  CONST_16  C29   C26  C27  C28   180.00   0.0  0
 INA  CONST_17  H3    C3   C2   C1    180.00   0.0  0
 INA  CONST_18  H5    C5   C6   C1    180.00   0.0  0
 INA  CONST_19  H6    C6   C1   C2    180.00   0.0  0
 INA  CONST_20  H1    C1   C2   C3    180.00   0.0  0
 INA  CONST_21  H2    C2   C3   C4    180.00   0.0  0
 INA  CONST_22  H25   C25  C24  C23   180.00   0.0  0
 INA  CONST_23  H27   C27  C28  C23   180.00   0.0  0
 INA  CONST_24  H28   C28  C23  C24   180.00   0.0  0
 INA  CONST_25  H23   C23  C24  C25   180.00   0.0  0
 INA  CONST_26  H24   C24  C25  C26   180.00   0.0  0
 INA  CONST_27  N19   N18  C16  C11   180.00   0.0  0
 INA  CONST_28  N19   N18  C16  O17     0.00   0.0  0
 INA  CONST_31  N41   N40  C38  C33   180.00   0.0  0
 INA  CONST_32  N41   N40  C38  O39     0.00   0.0  0
 INA  CONST_36  HN9   N19  C21  O22     0.00   0.0  0
 INA  CONST_37  HN1   N41  C21  O22   180.00   0.0  0
 INA  CONST_38  HN4   N40  C38  C33     0.00   0.0  0
 INA  Var_01    O8    C7   C4   C3     99.85  30.0  2
 INA  Var_02    O30   C29  C26  C25    99.68  30.0  2
 INA  Var_03    O10   C9   O8   C7      1.45  30.0  3
 INA  Var_04    C11   N20  C9   O8    173.80  30.0  2
 INA  Var_05    C14   C13  C12  C11   176.58  30.0  3
 INA  Var_06    C21   N19  N18  C16   -77.71  30.0  2
 INA  Var_07    C38   N40  N41  C21   -84.73  30.0  3
 INA  Var_08    O32   C31  O30  C29    -0.24  30.0  3
 INA  Var_09    C33   N42  C31  O30   170.14  30.0  2
 INA  Var_10    C36   C35  C34  C33   177.98  30.0  3
 INA  Var_11    H141  C14  C13  C12  -177.87  30.0  3
 INA  Var_12    H151  C15  C13  C12   -60.70  30.0  3
 INA  Var_13    H361  C36  C35  C34  -179.03  30.0  3
 INA  Var_14    H371  C37  C35  C34   -56.14  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
 INA  chir_01  C11  C12  C16  N20  negativ
 INA  chir_02  C33  C34  C38  N42  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
 INA  plan-1  C1   0.020
 INA  plan-1  C2   0.020
 INA  plan-1  C3   0.020
 INA  plan-1  C4   0.020
 INA  plan-1  C5   0.020
 INA  plan-1  C6   0.020
 INA  plan-1  C7   0.020
 INA  plan-1  H1   0.020
 INA  plan-1  H2   0.020
 INA  plan-1  H3   0.020
 INA  plan-1  H5   0.020
 INA  plan-1  H6   0.020
 INA  plan-2  O8   0.020
 INA  plan-2  C9   0.020
 INA  plan-2  O10  0.020
 INA  plan-2  N20  0.020
 INA  plan-3  O30  0.020
 INA  plan-3  C31  0.020
 INA  plan-3  O32  0.020
 INA  plan-3  N42  0.020
 INA  plan-4  C23  0.020
 INA  plan-4  C24  0.020
 INA  plan-4  C25  0.020
 INA  plan-4  C26  0.020
 INA  plan-4  C27  0.020
 INA  plan-4  C28  0.020
 INA  plan-4  C29  0.020
 INA  plan-4  H24  0.020
 INA  plan-4  H25  0.020
 INA  plan-4  H27  0.020
 INA  plan-4  H28  0.020
 INA  plan-4  H23  0.020
 INA  plan-5  C11  0.020
 INA  plan-5  C16  0.020
 INA  plan-5  O17  0.020
 INA  plan-5  N18  0.020
 INA  plan-5  N19  0.020
 INA  plan-5  HN8  0.020
 INA  plan-6  N18  0.020
 INA  plan-6  N19  0.020
 INA  plan-6  C21  0.020
 INA  plan-6  O22  0.020
 INA  plan-6  N40  0.020
 INA  plan-6  N41  0.020
 INA  plan-6  HN9  0.020
 INA  plan-6  HN1  0.020
 INA  plan-7  C33  0.020
 INA  plan-7  C38  0.020
 INA  plan-7  O39  0.020
 INA  plan-7  N40  0.020
 INA  plan-7  N41  0.020
 INA  plan-7  HN4  0.020

