# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Wed Jun 10 17:58:52 2020
#   Inital geometry file: a 178 line input string
#   Ligand name: N-{[(3S)-1-carbamimidoylpiperidin-3-yl]methyl}-N~2~-(naphthalen-2-ylsulfonyl)-L-asparaginyl-N-cyclopropylglycine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: NC(=N)N1CCC[C@@H](CNC(=O)C[C@H](N[S](=O)(=O)c2ccc3ccccc3c2)C(=O)N(CC(O)=O)C4CC4)C1
#
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
 N5N  N5N  N-{[(3S)-1-carbamimidoylpiperidin-3-yl]methyl}-N~2~-(naphthalen-2-ylsulfonyl)-L-asparaginyl-N-cyclopropylglycine  ligand  72  39  .  2022-09-22  2023-02-15
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

data_comp_N5N
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
 N5N  N1    N  NT     0  -0.445   1.0755  -2.8074   0.2990
 N5N  C2    C  CH1    0  -0.085   1.8713  -3.8643  -0.2563
 N5N  C3    C  C      0   0.589   1.0256  -1.6488  -0.3834
 N5N  C4    C  CH2    0  -0.485   0.3840  -3.0411   1.5525
 N5N  C5    C  CH2    0  -0.482   3.3575  -3.7366  -0.3048
 N5N  C6    C  CH2    0  -0.511   2.7216  -4.7070   0.6409
 N5N  C7    C  CH1    0  -0.247   0.1290  -0.5383   0.1721
 N5N  O8    O  O      0  -0.491   1.6060  -1.4719  -1.4445
 N5N  C9    C  C      0   0.429   1.1131  -2.5577   2.8264
 N5N  N10   N  NC1    0  -0.724   0.5224   0.7687  -0.3176
 N5N  C11   C  CH2    0  -0.575  -1.3139  -0.7707  -0.2887
 N5N  O12   O  OC    -1  -0.608   0.4980  -2.7845   3.8842
 N5N  O13   O  O      0  -0.572   2.2177  -2.0030   2.6937
 N5N  S14   S  S      0   1.382   1.5424   1.7687   0.4924
 N5N  C15   C  C      0   0.561  -2.2582   0.1546   0.4511
 N5N  C16   C  CR6    0  -0.204   3.2031   1.2660   0.1349
 N5N  O17   O  OS     0  -0.654   1.3517   3.0875  -0.0886
 N5N  O18   O  OS     0  -0.651   1.3029   1.5590   1.9105
 N5N  N19   N  NH1    0  -0.631  -3.0268   0.9303  -0.3255
 N5N  O20   O  O      0  -0.494  -2.2957   0.1558   1.6737
 N5N  C21   C  CR16   0  -0.310   3.9566   2.0057  -0.7335
 N5N  C22   C  CR16   0  -0.258   3.7126   0.1146   0.7722
 N5N  C23   C  CH2    0  -0.269  -4.0352   1.8442   0.1622
 N5N  C24   C  CR66   0   0.129   5.2854   1.6163  -1.0140
 N5N  C25   C  CR16   0  -0.335   4.9965  -0.2690   0.5111
 N5N  C26   C  CH1    0  -0.263  -5.4443   1.4714  -0.2862
 N5N  C27   C  CR66   0   0.131   5.8162   0.4632  -0.3807
 N5N  C28   C  CR16   0  -0.305   6.0986   2.3528  -1.9066
 N5N  C29   C  CH2    0  -0.274  -5.8557   0.0874   0.2120
 N5N  C30   C  CH2    0  -0.431  -6.4453   2.5137   0.2093
 N5N  C31   C  CR16   0  -0.310   7.1475   0.0800  -0.6616
 N5N  C32   C  CR16   0  -0.256   7.3830   1.9566  -2.1607
 N5N  N33   N  NT     0  -0.456  -7.2129  -0.2488  -0.1776
 N5N  C34   C  CH2    0  -0.432  -7.8758   2.1219  -0.1433
 N5N  C35   C  CR16   0  -0.249   7.9116   0.8097  -1.5315
 N5N  C36   C  CH2    0  -0.323  -8.1836   0.7076   0.3382
 N5N  C37   C  C      0   0.545  -7.3972  -0.8602  -1.3991
 N5N  N38   N  NH2    0  -0.838  -8.7178  -1.1029  -1.7281
 N5N  N39   N  N      0  -0.702  -6.3928  -1.1495  -2.1429
 N5N  H2    H  HCH1   0   0.261   1.4045  -4.3808  -1.0906
 N5N  H41C  H  HCH2   0   0.257  -0.6144  -2.6004   1.5380
 N5N  H42C  H  HCH2   0   0.278   0.2122  -4.1150   1.6374
 N5N  H51C  H  HCH2   0   0.246   3.8723  -4.1066  -1.1819
 N5N  H52C  H  HCH2   0   0.261   3.7809  -2.8418   0.1298
 N5N  H61C  H  HCH2   0   0.259   2.7608  -4.4672   1.6945
 N5N  H62C  H  HCH2   0   0.254   2.7707  -5.7652   0.4203
 N5N  H7    H  HCH1   0   0.305   0.1601  -0.5076   1.2599
 N5N  H10   H  HNC1   0   0.410   0.6340   0.8279  -1.3249
 N5N  H111  H  HCH2   0   0.279  -1.3722  -0.6467  -1.3724
 N5N  H112  H  HCH2   0   0.291  -1.6306  -1.7953  -0.0795
 N5N  H19   H  HNH1   0   0.398  -2.9036   0.8731  -1.3235
 N5N  H21   H  HCR6   0   0.279   3.5580   2.8908  -1.2119
 N5N  H22   H  HCR6   0   0.337   3.0992  -0.4719   1.4480
 N5N  H231  H  HCH2   0   0.242  -3.9785   1.8604   1.2508
 N5N  H232  H  HCH2   0   0.251  -3.7993   2.8537  -0.1851
 N5N  H25   H  HCR6   0   0.260   5.4031  -1.1483   0.9959
 N5N  H26   H  HCH1   0   0.233  -5.4706   1.4534  -1.3825
 N5N  H28   H  HCR6   0   0.262   5.6907   3.2337  -2.3869
 N5N  H291  H  HCH2   0   0.253  -5.1817  -0.6779  -0.1643
 N5N  H292  H  HCH2   0   0.226  -5.8089   0.0673   1.3078
 N5N  H301  H  HCH2   0   0.214  -6.3541   2.6059   1.2987
 N5N  H302  H  HCH2   0   0.236  -6.2054   3.4959  -0.2066
 N5N  H31   H  HCR6   0   0.261   7.5545  -0.7999  -0.1789
 N5N  H32   H  HCR6   0   0.264   8.0001   2.5214  -2.8466
 N5N  H341  H  HCH2   0   0.235  -8.5849   2.8222   0.3045
 N5N  H342  H  HCH2   0   0.222  -8.0197   2.1729  -1.2272
 N5N  H35   H  HCR6   0   0.265   8.9298   0.5094  -1.7407
 N5N  H361  H  HCH2   0   0.251  -9.1970   0.4244   0.0650
 N5N  H362  H  HCH2   0   0.234  -8.1350   0.6738   1.4309
 N5N  H381  H  HNH2   0   0.384  -9.3208  -1.3833  -0.9696
 N5N  H382  H  HNH2   0   0.383  -8.8374  -1.7073  -2.5256
 N5N  H39   H  H      0   0.313  -6.6908  -1.7016  -2.9392

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
 N5N  N1   C2    single    1.435  0.020  1.435
 N5N  N1   C3    single    1.346  0.020  1.346
 N5N  N1   C4    single    1.451  0.020  1.451
 N5N  C2   C5    single    1.492  0.020  1.492
 N5N  C2   C6    single    1.496  0.020  1.496
 N5N  C3   C7    single    1.532  0.020  1.532
 N5N  C3   O8    double    1.222  0.020  1.222
 N5N  C4   C9    single    1.545  0.020  1.545
 N5N  C5   C6    single    1.497  0.020  1.497
 N5N  C7   N10   single    1.450  0.020  1.450
 N5N  C7   C11   single    1.533  0.020  1.533
 N5N  C9   O12   deloc     1.245  0.020  1.245
 N5N  C9   O13   deloc     1.243  0.020  1.243
 N5N  N10  S14   single    1.642  0.020  1.642
 N5N  C11  C15   single    1.515  0.020  1.515
 N5N  S14  C16   single    1.772  0.020  1.772
 N5N  S14  O17   double    1.454  0.020  1.454
 N5N  S14  O18   double    1.453  0.020  1.453
 N5N  C15  N19   single    1.340  0.020  1.340
 N5N  C15  O20   double    1.223  0.020  1.223
 N5N  C16  C21   aromatic  1.367  0.020  1.367
 N5N  C16  C22   aromatic  1.411  0.020  1.411
 N5N  N19  C23   single    1.446  0.020  1.446
 N5N  C21  C24   aromatic  1.413  0.020  1.413
 N5N  C22  C25   aromatic  1.365  0.020  1.365
 N5N  C23  C26   single    1.525  0.020  1.525
 N5N  C24  C27   aromatic  1.419  0.020  1.419
 N5N  C24  C28   aromatic  1.414  0.020  1.414
 N5N  C25  C27   aromatic  1.415  0.020  1.415
 N5N  C26  C29   single    1.527  0.020  1.527
 N5N  C26  C30   single    1.528  0.020  1.528
 N5N  C27  C31   aromatic  1.414  0.020  1.414
 N5N  C28  C32   aromatic  1.368  0.020  1.368
 N5N  C29  N33   single    1.451  0.020  1.451
 N5N  C30  C34   single    1.524  0.020  1.524
 N5N  C31  C35   aromatic  1.369  0.020  1.369
 N5N  C32  C35   aromatic  1.411  0.020  1.411
 N5N  N33  C36   single    1.457  0.020  1.457
 N5N  N33  C37   single    1.378  0.020  1.378
 N5N  C34  C36   single    1.525  0.020  1.525
 N5N  C37  N38   single    1.382  0.020  1.382
 N5N  C37  N39   double    1.283  0.020  1.283
 N5N  C2   H2    single    0.970  0.020  1.090
 N5N  C4   H41C  single    0.970  0.020  1.090
 N5N  C4   H42C  single    0.970  0.020  1.090
 N5N  C5   H51C  single    0.970  0.020  1.090
 N5N  C5   H52C  single    0.970  0.020  1.090
 N5N  C6   H61C  single    0.970  0.020  1.090
 N5N  C6   H62C  single    0.970  0.020  1.090
 N5N  C7   H7    single    0.970  0.020  1.090
 N5N  N10  H10   single    0.890  0.020  1.040
 N5N  C11  H111  single    0.970  0.020  1.090
 N5N  C11  H112  single    0.970  0.020  1.090
 N5N  N19  H19   single    0.860  0.020  1.020
 N5N  C21  H21   single    0.930  0.020  1.080
 N5N  C22  H22   single    0.930  0.020  1.080
 N5N  C23  H231  single    0.970  0.020  1.090
 N5N  C23  H232  single    0.970  0.020  1.090
 N5N  C25  H25   single    0.930  0.020  1.080
 N5N  C26  H26   single    0.970  0.020  1.090
 N5N  C28  H28   single    0.930  0.020  1.080
 N5N  C29  H291  single    0.970  0.020  1.090
 N5N  C29  H292  single    0.970  0.020  1.090
 N5N  C30  H301  single    0.970  0.020  1.090
 N5N  C30  H302  single    0.970  0.020  1.090
 N5N  C31  H31   single    0.930  0.020  1.080
 N5N  C32  H32   single    0.930  0.020  1.080
 N5N  C34  H341  single    0.970  0.020  1.090
 N5N  C34  H342  single    0.970  0.020  1.090
 N5N  C35  H35   single    0.930  0.020  1.080
 N5N  C36  H361  single    0.970  0.020  1.090
 N5N  C36  H362  single    0.970  0.020  1.090
 N5N  N38  H381  single    0.890  0.020  1.040
 N5N  N38  H382  single    0.890  0.020  1.040
 N5N  N39  H39   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
 N5N  C4    N1   C3    124.01  3.000
 N5N  C4    N1   C2    118.70  3.000
 N5N  C3    N1   C2    117.30  3.000
 N5N  H2    C2   C6    115.90  3.000
 N5N  H2    C2   C5    116.33  3.000
 N5N  C6    C2   C5     60.11  3.000
 N5N  H2    C2   N1    114.14  3.000
 N5N  C6    C2   N1    119.88  3.000
 N5N  C5    C2   N1    120.12  3.000
 N5N  O8    C3   C7    119.20  3.000
 N5N  O8    C3   N1    123.18  3.000
 N5N  C7    C3   N1    117.53  3.000
 N5N  H42C  C4   H41C  104.74  3.000
 N5N  H42C  C4   C9    108.55  3.000
 N5N  H41C  C4   C9    108.43  3.000
 N5N  H42C  C4   N1    107.51  3.000
 N5N  H41C  C4   N1    111.07  3.000
 N5N  C9    C4   N1    115.92  3.000
 N5N  H52C  C5   H51C  114.99  3.000
 N5N  H52C  C5   C6    116.68  3.000
 N5N  H51C  C5   C6    119.50  3.000
 N5N  H52C  C5   C2    116.60  3.000
 N5N  H51C  C5   C2    118.08  3.000
 N5N  C6    C5   C2     60.06  3.000
 N5N  H62C  C6   H61C  114.45  3.000
 N5N  H62C  C6   C5    119.08  3.000
 N5N  H61C  C6   C5    117.16  3.000
 N5N  H62C  C6   C2    117.03  3.000
 N5N  H61C  C6   C2    118.69  3.000
 N5N  C5    C6   C2     59.83  3.000
 N5N  H7    C7   C11   109.37  3.000
 N5N  H7    C7   N10   107.72  3.000
 N5N  C11   C7   N10   106.89  3.000
 N5N  H7    C7   C3    111.48  3.000
 N5N  C11   C7   C3    109.40  3.000
 N5N  N10   C7   C3    111.86  3.000
 N5N  O13   C9   O12   127.68  3.000
 N5N  O13   C9   C4    118.08  3.000
 N5N  O12   C9   C4    114.24  3.000
 N5N  H10   N10  S14   112.68  3.000
 N5N  H10   N10  C7    114.67  3.000
 N5N  S14   N10  C7    123.42  3.000
 N5N  H112  C11  H111  106.32  3.000
 N5N  H112  C11  C15   107.38  3.000
 N5N  H111  C11  C15   112.45  3.000
 N5N  H112  C11  C7    110.95  3.000
 N5N  H111  C11  C7    109.35  3.000
 N5N  C15   C11  C7    110.33  3.000
 N5N  O18   S14  O17   119.95  3.000
 N5N  O18   S14  C16   108.09  3.000
 N5N  O17   S14  C16   107.45  3.000
 N5N  O18   S14  N10   106.92  3.000
 N5N  O17   S14  N10   105.89  3.000
 N5N  C16   S14  N10   108.05  3.000
 N5N  O20   C15  N19   124.14  3.000
 N5N  O20   C15  C11   120.52  3.000
 N5N  N19   C15  C11   115.34  3.000
 N5N  C22   C16  C21   121.96  3.000
 N5N  C22   C16  S14   118.61  3.000
 N5N  C21   C16  S14   119.43  3.000
 N5N  H19   N19  C23   117.09  3.000
 N5N  H19   N19  C15   118.12  3.000
 N5N  C23   N19  C15   124.78  3.000
 N5N  H21   C21  C24   118.95  3.000
 N5N  H21   C21  C16   121.35  3.000
 N5N  C24   C21  C16   119.69  3.000
 N5N  H22   C22  C25   119.93  3.000
 N5N  H22   C22  C16   121.22  3.000
 N5N  C25   C22  C16   118.84  3.000
 N5N  H232  C23  H231  106.99  3.000
 N5N  H232  C23  C26   109.37  3.000
 N5N  H231  C23  C26   110.20  3.000
 N5N  H232  C23  N19   109.03  3.000
 N5N  H231  C23  N19   108.06  3.000
 N5N  C26   C23  N19   113.00  3.000
 N5N  C28   C24  C27   119.33  3.000
 N5N  C28   C24  C21   121.50  3.000
 N5N  C27   C24  C21   119.16  3.000
 N5N  H25   C25  C27   118.97  3.000
 N5N  H25   C25  C22   119.70  3.000
 N5N  C27   C25  C22   121.32  3.000
 N5N  H26   C26  C30   108.64  3.000
 N5N  H26   C26  C29   107.74  3.000
 N5N  C30   C26  C29   109.63  3.000
 N5N  H26   C26  C23   108.67  3.000
 N5N  C30   C26  C23   110.08  3.000
 N5N  C29   C26  C23   111.99  3.000
 N5N  C31   C27  C25   122.03  3.000
 N5N  C31   C27  C24   118.95  3.000
 N5N  C25   C27  C24   119.02  3.000
 N5N  H28   C28  C32   120.45  3.000
 N5N  H28   C28  C24   119.13  3.000
 N5N  C32   C28  C24   120.41  3.000
 N5N  H292  C29  H291  107.85  3.000
 N5N  H292  C29  N33   107.69  3.000
 N5N  H291  C29  N33   108.89  3.000
 N5N  H292  C29  C26   109.32  3.000
 N5N  H291  C29  C26   110.98  3.000
 N5N  N33   C29  C26   111.98  3.000
 N5N  H302  C30  H301  106.50  3.000
 N5N  H302  C30  C34   110.41  3.000
 N5N  H301  C30  C34   109.23  3.000
 N5N  H302  C30  C26   110.23  3.000
 N5N  H301  C30  C26   108.96  3.000
 N5N  C34   C30  C26   111.38  3.000
 N5N  H31   C31  C35   120.44  3.000
 N5N  H31   C31  C27   119.06  3.000
 N5N  C35   C31  C27   120.50  3.000
 N5N  H32   C32  C35   119.57  3.000
 N5N  H32   C32  C28   120.14  3.000
 N5N  C35   C32  C28   120.29  3.000
 N5N  C37   N33  C36   121.05  3.000
 N5N  C37   N33  C29   117.75  3.000
 N5N  C36   N33  C29   112.07  3.000
 N5N  H342  C34  H341  106.90  3.000
 N5N  H342  C34  C36   109.22  3.000
 N5N  H341  C34  C36   109.51  3.000
 N5N  H342  C34  C30   109.90  3.000
 N5N  H341  C34  C30   110.45  3.000
 N5N  C36   C34  C30   110.77  3.000
 N5N  H35   C35  C32   119.47  3.000
 N5N  H35   C35  C31   120.02  3.000
 N5N  C32   C35  C31   120.51  3.000
 N5N  H362  C36  H361  106.51  3.000
 N5N  H362  C36  C34   109.57  3.000
 N5N  H361  C36  C34   110.51  3.000
 N5N  H362  C36  N33   107.67  3.000
 N5N  H361  C36  N33   111.16  3.000
 N5N  C34   C36  N33   111.25  3.000
 N5N  N39   C37  N38   124.77  3.000
 N5N  N39   C37  N33   120.61  3.000
 N5N  N38   C37  N33   114.61  3.000
 N5N  H382  N38  H381  110.94  3.000
 N5N  H382  N38  C37   114.02  3.000
 N5N  H381  N38  C37   116.16  3.000
 N5N  H39   N39  C37   110.37  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
 N5N  CONST_01  C27   C24  C21  C16     0.00   0.0  0
 N5N  CONST_02  C28   C24  C21  C16   180.00   0.0  0
 N5N  CONST_03  C27   C25  C22  C16     0.00   0.0  0
 N5N  CONST_04  C25   C22  C16  C21     0.00   0.0  0
 N5N  CONST_05  C25   C27  C24  C21     0.00   0.0  0
 N5N  CONST_06  C31   C27  C24  C21   180.00   0.0  0
 N5N  CONST_07  C32   C28  C24  C21   180.00   0.0  0
 N5N  CONST_08  C24   C21  C16  C22     0.00   0.0  0
 N5N  CONST_09  C24   C27  C25  C22     0.00   0.0  0
 N5N  CONST_10  C31   C27  C25  C22   180.00   0.0  0
 N5N  CONST_11  C35   C31  C27  C24     0.00   0.0  0
 N5N  CONST_12  C35   C32  C28  C24     0.00   0.0  0
 N5N  CONST_13  C28   C24  C27  C25   180.00   0.0  0
 N5N  CONST_14  C35   C31  C27  C25   180.00   0.0  0
 N5N  CONST_15  C32   C28  C24  C27     0.00   0.0  0
 N5N  CONST_16  C32   C35  C31  C27     0.00   0.0  0
 N5N  CONST_17  C31   C27  C24  C28     0.00   0.0  0
 N5N  CONST_18  C31   C35  C32  C28     0.00   0.0  0
 N5N  CONST_19  C24   C21  C16  S14   180.00   0.0  0
 N5N  CONST_20  C25   C22  C16  S14   180.00   0.0  0
 N5N  CONST_21  H25   C25  C22  C16   180.00   0.0  0
 N5N  CONST_22  H22   C22  C16  C21   180.00   0.0  0
 N5N  CONST_23  H28   C28  C24  C21     0.00   0.0  0
 N5N  CONST_24  H21   C21  C16  C22   180.00   0.0  0
 N5N  CONST_25  H31   C31  C27  C24   180.00   0.0  0
 N5N  CONST_26  H32   C32  C28  C24   180.00   0.0  0
 N5N  CONST_27  H35   C35  C31  C27   180.00   0.0  0
 N5N  CONST_28  N38   C37  N33  C29   180.00   0.0  0
 N5N  CONST_29  N39   C37  N33  C29     0.00   0.0  0
 N5N  CONST_32  C7    C3   N1   C2    180.00   0.0  0
 N5N  CONST_33  O8    C3   N1   C2      0.00   0.0  0
 N5N  CONST_35  H382  N38  C37  N33   180.00   0.0  0
 N5N  CONST_36  H39   N39  C37  N33   180.00   0.0  0
 N5N  CONST_37  C7    C3   N1   C4      0.00   0.0  0
 N5N  CONST_38  O8    C3   N1   C4    180.00   0.0  0
 N5N  CONST_39  C23   N19  C15  C11   180.00   0.0  0
 N5N  CONST_40  C23   N19  C15  O20     0.00   0.0  0
 N5N  CONST_41  H19   N19  C15  C11     0.00   0.0  0
 N5N  Var_01    C36   N33  C29  C26   -59.16  30.0  1
 N5N  Var_02    C36   C34  C30  C26    52.74  30.0  1
 N5N  Var_03    C34   C36  N33  C29    58.21  30.0  1
 N5N  Var_04    N33   C36  C34  C30   -54.74  30.0  1
 N5N  Var_05    C6    C5   C2   N1    109.32  30.0  1
 N5N  Var_06    H61C  C6   C5   C2   -109.02  30.0  1
 N5N  Var_07    C5    C2   N1   C3     68.36  30.0  3
 N5N  Var_08    C21   C16  S14  N10   104.43  30.0  2
 N5N  Var_09    C9    C4   N1   C2     95.66  30.0  3
 N5N  Var_10    C16   S14  N10  C7     82.46  30.0  3
 N5N  Var_11    C26   C23  N19  C15  -116.39  30.0  3
 N5N  Var_12    O12   C9   C4   N1   -179.38  30.0  3
 N5N  Var_13    N19   C15  C11  C7    124.33  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
 N5N  chir_02  C7   C3   N10  C11  negativ
 N5N  chir_03  C26  C23  C29  C30  negativ
 N5N  chir_04  C2   N1   C5   C6   both

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
 N5N  plan-1  N1    0.020
 N5N  plan-1  C2    0.020
 N5N  plan-1  C3    0.020
 N5N  plan-1  C4    0.020
 N5N  plan-1  C7    0.020
 N5N  plan-1  O8    0.020
 N5N  plan-2  S14   0.020
 N5N  plan-2  C16   0.020
 N5N  plan-2  C21   0.020
 N5N  plan-2  C22   0.020
 N5N  plan-2  C24   0.020
 N5N  plan-2  C25   0.020
 N5N  plan-2  C27   0.020
 N5N  plan-2  C28   0.020
 N5N  plan-2  C31   0.020
 N5N  plan-2  C32   0.020
 N5N  plan-2  C35   0.020
 N5N  plan-2  H21   0.020
 N5N  plan-2  H22   0.020
 N5N  plan-2  H25   0.020
 N5N  plan-2  H28   0.020
 N5N  plan-2  H31   0.020
 N5N  plan-2  H32   0.020
 N5N  plan-2  H35   0.020
 N5N  plan-3  C11   0.020
 N5N  plan-3  C15   0.020
 N5N  plan-3  N19   0.020
 N5N  plan-3  O20   0.020
 N5N  plan-3  C23   0.020
 N5N  plan-3  H19   0.020
 N5N  plan-4  C29   0.020
 N5N  plan-4  N33   0.020
 N5N  plan-4  C36   0.020
 N5N  plan-4  C37   0.020
 N5N  plan-4  N38   0.020
 N5N  plan-4  N39   0.020
 N5N  plan-4  H381  0.020
 N5N  plan-4  H382  0.020
 N5N  plan-4  H39   0.020
 N5N  plan-5  C4    0.020
 N5N  plan-5  C9    0.020
 N5N  plan-5  O12   0.020
 N5N  plan-5  O13   0.020

