# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Thu Jun  4 23:46:09 2020
#   Inital geometry file: a 185 line input string
#   Ligand name: N-(benzylsulfonyl)-D-seryl-O-benzyl-N-(4-carbamimidoylbenzyl)-L-serinamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: NC(=N)c1ccc(CNC(=O)[C@H](COCc2ccccc2)NC(=O)[C@@H](CO)N[S](=O)(=O)Cc3ccccc3)cc1
#
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
 5IN  5IN  N-(benzylsulfonyl)-D-seryl-O-benzyl-N-(4-carbamimidoylbenzyl)-L-serinamide  ligand  73  40  .  2021-08-04  2021-08-04  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_5IN
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
 5IN  C1    C  CH2   0  -0.193    2.2353  -1.4946   2.3423
 5IN  O2    O  O2    0  -0.470    1.6877  -0.5763   1.4261
 5IN  C3    C  CH2   0  -0.157    0.9169   0.4257   2.0260
 5IN  C4    C  CH1   0  -0.228    0.3110   1.2720   0.9101
 5IN  N5    N  NH1   0  -0.646   -0.6037   0.5140   0.0969
 5IN  C6    C  C     0   0.573   -1.7808   0.0533   0.5336
 5IN  C7    C  CH1   0  -0.250   -2.5138  -0.8512  -0.4657
 5IN  N8    N  NC1   0  -0.733   -3.8402  -1.1959  -0.0001
 5IN  S9    S  S     0   1.376   -4.9987  -0.0196   0.1141
 5IN  C10   C  CH2   0  -0.691   -6.2817  -0.6428  -0.9807
 5IN  C11   C  CR6   0   0.107   -7.4235   0.3226  -1.0282
 5IN  C12   C  CR16  0  -0.279   -7.4359   1.3475  -1.9704
 5IN  C13   C  CR16  0  -0.243   -8.4867   2.2529  -2.0090
 5IN  C14   C  CR16  0  -0.260   -9.5311   2.1463  -1.0996
 5IN  C15   C  CR16  0  -0.243   -9.5214   1.1295  -0.1533
 5IN  C16   C  CR16  0  -0.279   -8.4700   0.2249  -0.1150
 5IN  O17   O  OS    0  -0.661   -5.5447   0.0063   1.4628
 5IN  O18   O  OS    0  -0.664   -4.4649   1.2029  -0.4722
 5IN  C19   C  CH2   0  -0.158   -1.7321  -2.1355  -0.7114
 5IN  O20   O  OH1   0  -0.662   -1.5440  -2.7780   0.5250
 5IN  O21   O  O     0  -0.481   -2.2496   0.3100   1.6295
 5IN  C22   C  C     0   0.555    1.4020   1.8154  -0.0208
 5IN  O23   O  O     0  -0.474    1.3762   1.6076  -1.2234
 5IN  N24   N  NH1   0  -0.639    2.3700   2.5222   0.5760
 5IN  C25   C  CH2   0  -0.334    3.4934   3.0665  -0.1438
 5IN  C26   C  CR6   0   0.073    4.6053   2.0840  -0.4360
 5IN  C27   C  CR16  0  -0.306    4.5151   0.7296  -0.1405
 5IN  C28   C  CR16  0  -0.281    5.5575  -0.1319  -0.4470
 5IN  C29   C  CR6   0  -0.001    6.7192   0.3346  -1.0524
 5IN  C30   C  CR16  0  -0.275    6.8111   1.6949  -1.3489
 5IN  C31   C  CR16  0  -0.272    5.7690   2.5537  -1.0416
 5IN  C32   C  C     0   0.327    7.8336  -0.6082  -1.3492
 5IN  N33   N  N     0  -0.641    8.1256  -1.6330  -0.6414
 5IN  N34   N  NH2   0  -0.805    8.5876  -0.2855  -2.4376
 5IN  C35   C  CR6   0   0.073    2.9976  -2.5297   1.5682
 5IN  C36   C  CR16  0  -0.315    4.3403  -2.7759   1.8291
 5IN  C37   C  CR16  0  -0.246    5.0406  -3.7302   1.0990
 5IN  C38   C  CR16  0  -0.263    4.4015  -4.4407   0.0936
 5IN  C39   C  CR16  0  -0.242    3.0578  -4.1999  -0.1731
 5IN  C40   C  CR16  0  -0.281    2.3611  -3.2521   0.5605
 5IN  H11   H  HCH2  0   0.223    2.8991  -0.9930   3.0588
 5IN  H12A  H  HCH2  0   0.226    1.4332  -1.9677   2.9263
 5IN  H31A  H  HCH2  0   0.218    1.5188   1.0561   2.6951
 5IN  H32   H  HCH2  0   0.243    0.1145   0.0032   2.6409
 5IN  H4    H  HCH1  0   0.306   -0.2058   2.1205   1.3710
 5IN  HN5   H  HNH1  0   0.403   -0.2903   0.2948  -0.8373
 5IN  H7    H  HCH1  0   0.309   -2.5925  -0.3390  -1.4275
 5IN  HN8   H  HNC1  0   0.411   -3.8521  -1.8140   0.8042
 5IN  H101  H  HCH2  0   0.319   -5.8138  -0.7818  -1.9557
 5IN  H102  H  HCH2  0   0.320   -6.5751  -1.6193  -0.5936
 5IN  H12   H  HCR6  0   0.257   -6.6286   1.4311  -2.6873
 5IN  H13   H  HCR6  0   0.260   -8.4904   3.0413  -2.7500
 5IN  H14   H  HCR6  0   0.260  -10.3531   2.8492  -1.1322
 5IN  H15   H  HCR6  0   0.260  -10.3343   1.0393   0.5553
 5IN  H16   H  HCR6  0   0.258   -8.4699  -0.5693   0.6209
 5IN  H191  H  HCH2  0   0.243   -2.2978  -2.7530  -1.4167
 5IN  H192  H  HCH2  0   0.218   -0.7790  -1.8861  -1.1915
 5IN  H20   H  HOH1  0   0.466   -1.2731  -3.6861   0.3641
 5IN  H24   H  HNH1  0   0.412    2.3492   2.6557   1.5737
 5IN  H251  H  HCH2  0   0.281    3.8874   3.8931   0.4479
 5IN  H252  H  HCH2  0   0.270    3.1454   3.5018  -1.0827
 5IN  H27   H  HCR6  0   0.274    3.6310   0.3214   0.3289
 5IN  H28   H  HCR6  0   0.260    5.4385  -1.1852  -0.2232
 5IN  H30   H  HCR6  0   0.261    7.7073   2.0963  -1.8042
 5IN  H31   H  HCR6  0   0.255    5.8674   3.6082  -1.2730
 5IN  H33   H  H     0   0.327    7.5418  -1.6752   0.1853
 5IN  H341  H  HNH2  0   0.384    9.2595  -0.9755  -2.7342
 5IN  H342  H  HNH2  0   0.392    8.1497   0.2156  -3.1923
 5IN  H36   H  HCR6  0   0.255    4.8479  -2.2153   2.6055
 5IN  H37   H  HCR6  0   0.258    6.0859  -3.9126   1.3135
 5IN  H38   H  HCR6  0   0.256    4.9461  -5.1803  -0.4789
 5IN  H39   H  HCR6  0   0.255    2.5521  -4.7535  -0.9539
 5IN  H40   H  HCR6  0   0.245    1.3119  -3.0742   0.3564

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
 5IN  C1   O2    single    1.408  0.020  1.408
 5IN  C1   C35   single    1.501  0.020  1.501
 5IN  C1   H11   single    0.970  0.020  1.090
 5IN  C1   H12A  single    0.970  0.020  1.090
 5IN  O2   C3    single    1.399  0.020  1.399
 5IN  C3   C4    single    1.526  0.020  1.526
 5IN  C3   H31A  single    0.970  0.020  1.090
 5IN  C3   H32   single    0.970  0.020  1.090
 5IN  C4   N5    single    1.440  0.020  1.440
 5IN  C4   C22   single    1.534  0.020  1.534
 5IN  C4   H4    single    0.970  0.020  1.090
 5IN  N5   C6    single    1.337  0.020  1.337
 5IN  N5   HN5   single    0.860  0.020  1.020
 5IN  C6   C7    single    1.534  0.020  1.534
 5IN  C6   O21   double    1.219  0.020  1.219
 5IN  C7   N8    single    1.447  0.020  1.447
 5IN  C7   C19   single    1.523  0.020  1.523
 5IN  C7   H7    single    0.970  0.020  1.090
 5IN  N8   S9    single    1.655  0.020  1.655
 5IN  N8   HN8   single    0.890  0.020  1.040
 5IN  S9   C10   single    1.798  0.020  1.798
 5IN  S9   O17   double    1.455  0.020  1.455
 5IN  S9   O18   double    1.457  0.020  1.457
 5IN  C10  C11   single    1.496  0.020  1.496
 5IN  C10  H101  single    0.970  0.020  1.090
 5IN  C10  H102  single    0.970  0.020  1.090
 5IN  C11  C12   aromatic  1.392  0.020  1.392
 5IN  C11  C16   aromatic  1.392  0.020  1.392
 5IN  C12  C13   aromatic  1.388  0.020  1.388
 5IN  C12  H12   single    0.930  0.020  1.080
 5IN  C13  C14   aromatic  1.389  0.020  1.389
 5IN  C13  H13   single    0.930  0.020  1.080
 5IN  C14  C15   aromatic  1.389  0.020  1.389
 5IN  C14  H14   single    0.930  0.020  1.080
 5IN  C15  C16   aromatic  1.388  0.020  1.388
 5IN  C15  H15   single    0.930  0.020  1.080
 5IN  C16  H16   single    0.930  0.020  1.080
 5IN  C19  O20   single    1.406  0.020  1.406
 5IN  C19  H191  single    0.970  0.020  1.090
 5IN  C19  H192  single    0.970  0.020  1.090
 5IN  O20  H20   single    0.850  0.020  0.980
 5IN  C22  O23   double    1.221  0.020  1.221
 5IN  C22  N24   single    1.339  0.020  1.339
 5IN  N24  C25   single    1.441  0.020  1.441
 5IN  N24  H24   single    0.860  0.020  1.020
 5IN  C25  C26   single    1.512  0.020  1.512
 5IN  C25  H251  single    0.970  0.020  1.090
 5IN  C25  H252  single    0.970  0.020  1.090
 5IN  C26  C27   aromatic  1.389  0.020  1.389
 5IN  C26  C31   aromatic  1.393  0.020  1.393
 5IN  C27  C28   aromatic  1.387  0.020  1.387
 5IN  C27  H27   single    0.930  0.020  1.080
 5IN  C28  C29   aromatic  1.391  0.020  1.391
 5IN  C28  H28   single    0.930  0.020  1.080
 5IN  C29  C30   aromatic  1.395  0.020  1.395
 5IN  C29  C32   single    1.490  0.020  1.490
 5IN  C30  C31   aromatic  1.385  0.020  1.385
 5IN  C30  H30   single    0.930  0.020  1.080
 5IN  C31  H31   single    0.930  0.020  1.080
 5IN  C32  N33   double    1.279  0.020  1.279
 5IN  C32  N34   single    1.363  0.020  1.363
 5IN  N33  H33   single    0.890  0.020  1.040
 5IN  N34  H341  single    0.890  0.020  1.040
 5IN  N34  H342  single    0.890  0.020  1.040
 5IN  C35  C36   aromatic  1.390  0.020  1.390
 5IN  C35  C40   aromatic  1.394  0.020  1.394
 5IN  C36  C37   aromatic  1.391  0.020  1.391
 5IN  C36  H36   single    0.930  0.020  1.080
 5IN  C37  C38   aromatic  1.387  0.020  1.387
 5IN  C37  H37   single    0.930  0.020  1.080
 5IN  C38  C39   aromatic  1.391  0.020  1.391
 5IN  C38  H38   single    0.930  0.020  1.080
 5IN  C39  C40   aromatic  1.386  0.020  1.386
 5IN  C39  H39   single    0.930  0.020  1.080
 5IN  C40  H40   single    0.930  0.020  1.080

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
 5IN  H12A  C1   H11   106.92  3.000
 5IN  H12A  C1   C35   110.36  3.000
 5IN  H11   C1   C35   110.16  3.000
 5IN  H12A  C1   O2    110.04  3.000
 5IN  H11   C1   O2    111.21  3.000
 5IN  C35   C1   O2    108.17  3.000
 5IN  C3    O2   C1    113.72  3.000
 5IN  H32   C3   H31A  106.30  3.000
 5IN  H32   C3   C4    109.48  3.000
 5IN  H31A  C3   C4    110.16  3.000
 5IN  H32   C3   O2    111.59  3.000
 5IN  H31A  C3   O2    111.72  3.000
 5IN  C4    C3   O2    107.60  3.000
 5IN  H4    C4   C22   108.46  3.000
 5IN  H4    C4   N5    110.23  3.000
 5IN  C22   C4   N5    107.19  3.000
 5IN  H4    C4   C3    108.02  3.000
 5IN  C22   C4   C3    110.97  3.000
 5IN  N5    C4   C3    111.92  3.000
 5IN  HN5   N5   C6    120.04  3.000
 5IN  HN5   N5   C4    116.09  3.000
 5IN  C6    N5   C4    123.79  3.000
 5IN  O21   C6   C7    121.73  3.000
 5IN  O21   C6   N5    124.01  3.000
 5IN  C7    C6   N5    114.26  3.000
 5IN  H7    C7   C19   106.87  3.000
 5IN  H7    C7   N8    109.20  3.000
 5IN  C19   C7   N8    108.74  3.000
 5IN  H7    C7   C6    109.35  3.000
 5IN  C19   C7   C6    110.91  3.000
 5IN  N8    C7   C6    111.63  3.000
 5IN  HN8   N8   S9    111.72  3.000
 5IN  HN8   N8   C7    114.26  3.000
 5IN  S9    N8   C7    119.63  3.000
 5IN  O18   S9   O17   119.69  3.000
 5IN  O18   S9   C10   107.89  3.000
 5IN  O17   S9   C10   107.62  3.000
 5IN  O18   S9   N8    108.19  3.000
 5IN  O17   S9   N8    109.83  3.000
 5IN  C10   S9   N8    102.19  3.000
 5IN  H102  C10  H101  108.58  3.000
 5IN  H102  C10  C11   112.56  3.000
 5IN  H101  C10  C11   112.42  3.000
 5IN  H102  C10  S9    106.63  3.000
 5IN  H101  C10  S9    106.41  3.000
 5IN  C11   C10  S9    109.90  3.000
 5IN  C16   C11  C12   119.27  3.000
 5IN  C16   C11  C10   120.50  3.000
 5IN  C12   C11  C10   120.22  3.000
 5IN  H12   C12  C13   119.72  3.000
 5IN  H12   C12  C11   119.88  3.000
 5IN  C13   C12  C11   120.39  3.000
 5IN  H13   C13  C14   120.12  3.000
 5IN  H13   C13  C12   119.81  3.000
 5IN  C14   C13  C12   120.08  3.000
 5IN  H14   C14  C15   120.09  3.000
 5IN  H14   C14  C13   120.11  3.000
 5IN  C15   C14  C13   119.80  3.000
 5IN  H15   C15  C16   119.79  3.000
 5IN  H15   C15  C14   120.12  3.000
 5IN  C16   C15  C14   120.08  3.000
 5IN  H16   C16  C15   119.80  3.000
 5IN  H16   C16  C11   119.82  3.000
 5IN  C15   C16  C11   120.38  3.000
 5IN  H192  C19  H191  107.19  3.000
 5IN  H192  C19  O20   111.89  3.000
 5IN  H191  C19  O20   112.20  3.000
 5IN  H192  C19  C7    108.97  3.000
 5IN  H191  C19  C7    108.32  3.000
 5IN  O20   C19  C7    108.18  3.000
 5IN  H20   O20  C19   108.79  3.000
 5IN  N24   C22  O23   122.97  3.000
 5IN  N24   C22  C4    115.51  3.000
 5IN  O23   C22  C4    121.51  3.000
 5IN  H24   N24  C25   117.45  3.000
 5IN  H24   N24  C22   119.79  3.000
 5IN  C25   N24  C22   122.71  3.000
 5IN  H252  C25  H251  106.24  3.000
 5IN  H252  C25  C26   109.09  3.000
 5IN  H251  C25  C26   109.37  3.000
 5IN  H252  C25  N24   109.37  3.000
 5IN  H251  C25  N24   107.28  3.000
 5IN  C26   C25  N24   115.11  3.000
 5IN  C31   C26  C27   118.38  3.000
 5IN  C31   C26  C25   118.62  3.000
 5IN  C27   C26  C25   123.00  3.000
 5IN  H27   C27  C28   118.44  3.000
 5IN  H27   C27  C26   120.90  3.000
 5IN  C28   C27  C26   120.66  3.000
 5IN  H28   C28  C29   120.52  3.000
 5IN  H28   C28  C27   118.41  3.000
 5IN  C29   C28  C27   121.06  3.000
 5IN  C32   C29  C30   121.70  3.000
 5IN  C32   C29  C28   119.96  3.000
 5IN  C30   C29  C28   118.33  3.000
 5IN  H30   C30  C31   119.10  3.000
 5IN  H30   C30  C29   120.37  3.000
 5IN  C31   C30  C29   120.52  3.000
 5IN  H31   C31  C30   119.18  3.000
 5IN  H31   C31  C26   119.77  3.000
 5IN  C30   C31  C26   121.05  3.000
 5IN  N34   C32  N33   120.35  3.000
 5IN  N34   C32  C29   115.04  3.000
 5IN  N33   C32  C29   124.58  3.000
 5IN  H33   N33  C32   110.69  3.000
 5IN  H342  N34  H341  114.23  3.000
 5IN  H342  N34  C32   118.44  3.000
 5IN  H341  N34  C32   116.22  3.000
 5IN  C40   C35  C36   119.02  3.000
 5IN  C40   C35  C1    119.90  3.000
 5IN  C36   C35  C1    121.08  3.000
 5IN  H36   C36  C37   119.68  3.000
 5IN  H36   C36  C35   119.69  3.000
 5IN  C37   C36  C35   120.63  3.000
 5IN  H37   C37  C38   120.15  3.000
 5IN  H37   C37  C36   119.85  3.000
 5IN  C38   C37  C36   120.00  3.000
 5IN  H38   C38  C39   120.20  3.000
 5IN  H38   C38  C37   120.10  3.000
 5IN  C39   C38  C37   119.70  3.000
 5IN  H39   C39  C40   119.78  3.000
 5IN  H39   C39  C38   120.07  3.000
 5IN  C40   C39  C38   120.16  3.000
 5IN  H40   C40  C39   119.95  3.000
 5IN  H40   C40  C35   119.56  3.000
 5IN  C39   C40  C35   120.49  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
 5IN  CONST_01  C14   C13  C12  C11     0.00   0.0  0
 5IN  CONST_02  C14   C15  C16  C11     0.00   0.0  0
 5IN  CONST_03  C15   C16  C11  C12     0.00   0.0  0
 5IN  CONST_04  C15   C14  C13  C12     0.00   0.0  0
 5IN  CONST_05  C16   C11  C12  C13     0.00   0.0  0
 5IN  CONST_06  C16   C15  C14  C13     0.00   0.0  0
 5IN  CONST_07  C29   C28  C27  C26     0.00   0.0  0
 5IN  CONST_08  C29   C30  C31  C26     0.00   0.0  0
 5IN  CONST_09  C30   C31  C26  C27     0.00   0.0  0
 5IN  CONST_10  C30   C29  C28  C27     0.00   0.0  0
 5IN  CONST_11  C31   C26  C27  C28     0.00   0.0  0
 5IN  CONST_12  C31   C30  C29  C28     0.00   0.0  0
 5IN  CONST_13  C38   C37  C36  C35     0.00   0.0  0
 5IN  CONST_14  C38   C39  C40  C35     0.00   0.0  0
 5IN  CONST_15  C39   C40  C35  C36     0.00   0.0  0
 5IN  CONST_16  C39   C38  C37  C36     0.00   0.0  0
 5IN  CONST_17  C40   C35  C36  C37     0.00   0.0  0
 5IN  CONST_18  C40   C39  C38  C37     0.00   0.0  0
 5IN  CONST_19  C37   C36  C35  C1    180.00   0.0  0
 5IN  CONST_20  C39   C40  C35  C1    180.00   0.0  0
 5IN  CONST_21  C13   C12  C11  C10   180.00   0.0  0
 5IN  CONST_22  C15   C16  C11  C10   180.00   0.0  0
 5IN  CONST_23  C28   C27  C26  C25   180.00   0.0  0
 5IN  CONST_24  C30   C31  C26  C25   180.00   0.0  0
 5IN  CONST_25  C32   C29  C28  C27   180.00   0.0  0
 5IN  CONST_26  C32   C29  C30  C31   180.00   0.0  0
 5IN  CONST_27  H13   C13  C12  C11   180.00   0.0  0
 5IN  CONST_28  H15   C15  C16  C11   180.00   0.0  0
 5IN  CONST_29  H16   C16  C11  C12   180.00   0.0  0
 5IN  CONST_30  H14   C14  C13  C12   180.00   0.0  0
 5IN  CONST_31  H12   C12  C13  C14   180.00   0.0  0
 5IN  CONST_32  H28   C28  C27  C26   180.00   0.0  0
 5IN  CONST_33  H30   C30  C31  C26   180.00   0.0  0
 5IN  CONST_34  H31   C31  C26  C27   180.00   0.0  0
 5IN  CONST_35  H27   C27  C28  C29   180.00   0.0  0
 5IN  CONST_36  H37   C37  C36  C35   180.00   0.0  0
 5IN  CONST_37  H39   C39  C40  C35   180.00   0.0  0
 5IN  CONST_38  H40   C40  C35  C36   180.00   0.0  0
 5IN  CONST_39  H38   C38  C37  C36   180.00   0.0  0
 5IN  CONST_40  H36   C36  C37  C38   180.00   0.0  0
 5IN  CONST_41  H33   N33  C32  C29     0.00   0.0  0
 5IN  CONST_42  H341  N34  C32  C29   180.00   0.0  0
 5IN  CONST_44  C7    C6   N5   C4    180.00   0.0  0
 5IN  CONST_45  O21   C6   N5   C4      0.00   0.0  0
 5IN  CONST_46  C25   N24  C22  C4    180.00   0.0  0
 5IN  CONST_47  C25   N24  C22  O23     0.00   0.0  0
 5IN  CONST_48  H24   N24  C22  C4      0.00   0.0  0
 5IN  CONST_49  HN5   N5   C6   C7      0.00   0.0  0
 5IN  Var_01    C36   C35  C1   O2    123.78  30.0  2
 5IN  Var_02    C12   C11  C10  S9     89.43  30.0  2
 5IN  Var_03    C27   C26  C25  N24     5.30  30.0  2
 5IN  Var_04    N33   C32  C29  C28   -32.38  30.0  2
 5IN  Var_05    C35   C1   O2   C3    178.34  30.0  2
 5IN  Var_06    C11   C10  S9   N8   -178.84  30.0  3
 5IN  Var_07    C26   C25  N24  C22   -80.42  30.0  3
 5IN  Var_08    C4    C3   O2   C1   -175.80  30.0  3
 5IN  Var_09    C10   S9   N8   C7    120.89  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
 5IN  chir_01  C4  C3  N5  C22  positiv
 5IN  chir_02  C7  N8  C6  C19  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
 5IN  plan-1  C10   0.020
 5IN  plan-1  C11   0.020
 5IN  plan-1  C12   0.020
 5IN  plan-1  C13   0.020
 5IN  plan-1  C14   0.020
 5IN  plan-1  C15   0.020
 5IN  plan-1  C16   0.020
 5IN  plan-1  H12   0.020
 5IN  plan-1  H13   0.020
 5IN  plan-1  H14   0.020
 5IN  plan-1  H15   0.020
 5IN  plan-1  H16   0.020
 5IN  plan-2  C25   0.020
 5IN  plan-2  C26   0.020
 5IN  plan-2  C27   0.020
 5IN  plan-2  C28   0.020
 5IN  plan-2  C29   0.020
 5IN  plan-2  C30   0.020
 5IN  plan-2  C31   0.020
 5IN  plan-2  C32   0.020
 5IN  plan-2  H27   0.020
 5IN  plan-2  H28   0.020
 5IN  plan-2  H30   0.020
 5IN  plan-2  H31   0.020
 5IN  plan-3  C1    0.020
 5IN  plan-3  C35   0.020
 5IN  plan-3  C36   0.020
 5IN  plan-3  C37   0.020
 5IN  plan-3  C38   0.020
 5IN  plan-3  C39   0.020
 5IN  plan-3  C40   0.020
 5IN  plan-3  H36   0.020
 5IN  plan-3  H37   0.020
 5IN  plan-3  H38   0.020
 5IN  plan-3  H39   0.020
 5IN  plan-3  H40   0.020
 5IN  plan-4  C4    0.020
 5IN  plan-4  N5    0.020
 5IN  plan-4  C6    0.020
 5IN  plan-4  C7    0.020
 5IN  plan-4  O21   0.020
 5IN  plan-4  HN5   0.020
 5IN  plan-5  C4    0.020
 5IN  plan-5  C22   0.020
 5IN  plan-5  O23   0.020
 5IN  plan-5  N24   0.020
 5IN  plan-5  C25   0.020
 5IN  plan-5  H24   0.020
 5IN  plan-6  C29   0.020
 5IN  plan-6  C32   0.020
 5IN  plan-6  N33   0.020
 5IN  plan-6  N34   0.020
 5IN  plan-6  H33   0.020
 5IN  plan-6  H341  0.020
 5IN  plan-6  H342  0.020

