# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Wed Jun 17 21:16:48 2020
#   Inital geometry file: a 184 line input string
#   Ligand name: N-(benzylsulfonyl)-D-isoleucyl-N~1~-(4-carbamimidoylbenzyl)-L-glutamamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC[C@@H](C)[C@@H](N[S](=O)(=O)Cc1ccccc1)C(=O)N[C@@H](CCC(N)=O)C(=O)NCc2ccc(cc2)C(N)=N
#
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
 PI0  PI0  N-(benzylsulfonyl)-D-isoleucyl-N~1~-(4-carbamimidoylbenzyl)-L-glutamamide  ligand  74  38  .  2021-08-19  2021-08-19  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_PI0
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
 PI0  C1    C  CH1   0  -0.261   -2.8922  -1.3146  -1.0574
 PI0  C2    C  C     0   0.533    1.8198  -4.2287  -0.2963
 PI0  O3    O  OS    0  -0.662   -4.5545   1.7771  -1.1244
 PI0  C4    C  CH2   0  -0.431   -2.0950  -1.8332  -2.2587
 PI0  C6    C  CH3   0  -0.674   -2.0351  -0.8804  -3.4466
 PI0  C7    C  CR16  0  -0.278   -7.7535   0.8281  -1.0901
 PI0  C9    C  CH2   0  -0.725   -5.8829   0.0485   0.3827
 PI0  C10   C  CR16  0  -0.260   -9.7238   1.8602  -0.1734
 PI0  C15   C  C     0   0.570   -0.9782  -0.2507   0.2515
 PI0  C16   C  CR16  0  -0.276    6.1159   0.4650  -0.2903
 PI0  C17   C  CR16  0  -0.258    7.4066   0.0671   0.0078
 PI0  C18   C  CH1   0  -0.235    1.4560  -0.3570  -0.1025
 PI0  C19   C  CH2   0  -0.407    2.0153  -1.7164  -0.5387
 PI0  C20   C  CH2   0  -0.598    1.2934  -2.8729   0.1311
 PI0  C23   C  CR16  0  -0.275    7.8473   2.2134   0.9772
 PI0  C24   C  CR16  0  -0.296    6.5472   2.6055   0.6875
 PI0  C28   C  C     0   0.575    2.3153   0.7484  -0.7088
 PI0  C32   C  CH2   0  -0.342    4.2720   2.1873  -0.2964
 PI0  O1    O  O     0  -0.479   -0.9215  -0.5284   1.4393
 PI0  N17   N  NH1   0  -0.634    0.0951  -0.1578  -0.5453
 PI0  N31   N  NH1   0  -0.629    3.2851   1.2054   0.0923
 PI0  C22   C  CR6   0   0.035    8.2929   0.9390   0.6396
 PI0  C25   C  CR6   0   0.089    5.6693   1.7421   0.0457
 PI0  N1    N  N     0  -0.651    9.8781  -0.7691   1.1250
 PI0  O2    O  O     0  -0.492    2.4405  -4.3950  -1.3364
 PI0  N3    N  NH2   0  -0.804    1.5287  -5.2297   0.5480
 PI0  N4    N  NC1   0  -0.774   -3.1742   0.5847   0.5660
 PI0  C5    C  CH1   0  -0.164   -2.3189  -0.0156  -0.4447
 PI0  C3    C  CH3   0  -0.672   -3.0881  -2.4170  -0.0231
 PI0  S1    S  S     0   1.378   -4.6005   1.3102   0.2543
 PI0  O4    O  OS    0  -0.660   -4.8447   2.2610   1.3273
 PI0  C8    C  CR6   0   0.128   -7.2294   0.6712   0.1900
 PI0  C12   C  CR16  0  -0.242   -8.9967   1.4173  -1.2708
 PI0  C11   C  CR16  0  -0.242   -9.2044   1.7085   1.1058
 PI0  C13   C  CR16  0  -0.283   -7.9601   1.1217   1.2856
 PI0  N2    N  NH2   0  -0.821   10.6014   1.4745   1.0869
 PI0  H1    H  HCH1  0   0.239   -3.8756  -1.0355  -1.4531
 PI0  H4    H  HCH2  0   0.219   -1.0830  -2.1134  -1.9517
 PI0  H4A   H  HCH2  0   0.245   -2.5685  -2.7636  -2.5808
 PI0  H6    H  HCH3  0   0.232   -3.0365  -0.5963  -3.7733
 PI0  H6A   H  HCH3  0   0.213   -1.4973   0.0439  -3.2285
 PI0  H6B   H  HCH3  0   0.244   -1.5295  -1.3477  -4.2909
 PI0  H9    H  HCH2  0   0.319   -5.6723  -0.7083  -0.3728
 PI0  H9A   H  HCH2  0   0.322   -5.7738  -0.4045   1.3696
 PI0  H10   H  HCR6  0   0.260  -10.6938   2.3187  -0.3154
 PI0  H16   H  HCR6  0   0.254    5.4509  -0.2280  -0.7920
 PI0  H17   H  HCR6  0   0.255    7.7401  -0.9267  -0.2590
 PI0  H18   H  HCH1  0   0.285    1.4704  -0.2920   0.9869
 PI0  H19   H  HCH2  0   0.247    1.9480  -1.7989  -1.6252
 PI0  H19A  H  HCH2  0   0.255    3.0773  -1.7519  -0.2833
 PI0  H20   H  HCH2  0   0.271    0.2272  -2.8501  -0.1152
 PI0  H20A  H  HCH2  0   0.270    1.3492  -2.7789   1.2183
 PI0  H23   H  HCR6  0   0.260    8.4982   2.9063   1.4949
 PI0  H24   H  HCR6  0   0.258    6.2163   3.5962   0.9747
 PI0  H32   H  HCH2  0   0.276    4.1818   2.3466  -1.3712
 PI0  H32A  H  HCH2  0   0.268    4.0572   3.1451   0.1837
 PI0  HN17  H  HNH1  0   0.398   -0.0227   0.1474  -1.5002
 PI0  HN31  H  HNH1  0   0.410    3.3113   0.8817   1.0467
 PI0  HN1   H  H     0   0.324   10.8600  -0.9602   1.3062
 PI0  HN3   H  HNH2  0   0.407    1.0106  -5.0751   1.3954
 PI0  HN3A  H  HNH2  0   0.399    1.7832  -6.1782   0.3257
 PI0  HN4   H  HNC1  0   0.422   -3.0342   0.2819   1.5231
 PI0  H5    H  HCH1  0   0.294   -2.1797   0.7210  -1.2378
 PI0  H3    H  HCH3  0   0.230   -2.1375  -2.8296   0.3192
 PI0  H3A   H  HCH3  0   0.235   -3.6316  -2.0738   0.8582
 PI0  H3B   H  HCH3  0   0.244   -3.6625  -3.2359  -0.4560
 PI0  H12   H  HCR6  0   0.260   -9.3980   1.5311  -2.2692
 PI0  H11   H  HCR6  0   0.260   -9.7688   2.0462   1.9653
 PI0  H13   H  HCR6  0   0.258   -7.5609   1.0002   2.2847
 PI0  HN2   H  HNH2  0   0.395   10.4656   2.3250   0.5650
 PI0  HN2A  H  HNH2  0   0.391   11.5676   1.1964   1.1550
 PI0  O30   O  O     0  -0.486    2.1282   1.1248  -1.8563
 PI0  H7    H  HCR6  0   0.256   -7.1949   0.4779  -1.9492
 PI0  C26   C  C     0   0.331    9.6738   0.4806   0.9554

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
 PI0  C1   C4    single    1.532  0.020  1.532
 PI0  C1   C5    single    1.546  0.020  1.546
 PI0  C1   C3    single    1.524  0.020  1.524
 PI0  C2   C20   single    1.516  0.020  1.516
 PI0  C2   O2    double    1.223  0.020  1.223
 PI0  C2   N3    single    1.342  0.020  1.342
 PI0  O3   S1    double    1.456  0.020  1.456
 PI0  C4   C6    single    1.524  0.020  1.524
 PI0  C7   C8    aromatic  1.392  0.020  1.392
 PI0  C7   C12   aromatic  1.387  0.020  1.387
 PI0  C9   S1    single    1.804  0.020  1.804
 PI0  C9   C8    single    1.496  0.020  1.496
 PI0  C10  C12   aromatic  1.389  0.020  1.389
 PI0  C10  C11   aromatic  1.389  0.020  1.389
 PI0  C15  O1    double    1.221  0.020  1.221
 PI0  C15  N17   single    1.340  0.020  1.340
 PI0  C15  C5    single    1.529  0.020  1.529
 PI0  C16  C17   aromatic  1.383  0.020  1.383
 PI0  C16  C25   aromatic  1.394  0.020  1.394
 PI0  C17  C22   aromatic  1.395  0.020  1.395
 PI0  C18  C19   single    1.533  0.020  1.533
 PI0  C18  C28   single    1.526  0.020  1.526
 PI0  C18  N17   single    1.445  0.020  1.445
 PI0  C19  C20   single    1.519  0.020  1.519
 PI0  C23  C24   aromatic  1.389  0.020  1.389
 PI0  C23  C22   aromatic  1.392  0.020  1.392
 PI0  C24  C25   aromatic  1.389  0.020  1.389
 PI0  C26  C22   single    1.489  0.020  1.489
 PI0  C26  N1    double    1.278  0.020  1.278
 PI0  C26  N2    single    1.366  0.020  1.366
 PI0  C28  O30   double    1.222  0.020  1.222
 PI0  C28  N31   single    1.338  0.020  1.338
 PI0  C32  N31   single    1.445  0.020  1.445
 PI0  C32  C25   single    1.506  0.020  1.506
 PI0  N4   C5    single    1.454  0.020  1.454
 PI0  N4   S1    single    1.630  0.020  1.630
 PI0  S1   O4    double    1.454  0.020  1.454
 PI0  C8   C13   aromatic  1.392  0.020  1.392
 PI0  C11  C13   aromatic  1.387  0.020  1.387
 PI0  C1   H1    single    0.970  0.020  1.090
 PI0  C4   H4    single    0.970  0.020  1.090
 PI0  C4   H4A   single    0.970  0.020  1.090
 PI0  C6   H6    single    0.970  0.020  1.090
 PI0  C6   H6A   single    0.970  0.020  1.090
 PI0  C6   H6B   single    0.970  0.020  1.090
 PI0  C7   H7    single    0.930  0.020  1.080
 PI0  C9   H9    single    0.970  0.020  1.090
 PI0  C9   H9A   single    0.970  0.020  1.090
 PI0  C10  H10   single    0.930  0.020  1.080
 PI0  C16  H16   single    0.930  0.020  1.080
 PI0  C17  H17   single    0.930  0.020  1.080
 PI0  C18  H18   single    0.970  0.020  1.090
 PI0  C19  H19   single    0.970  0.020  1.090
 PI0  C19  H19A  single    0.970  0.020  1.090
 PI0  C20  H20   single    0.970  0.020  1.090
 PI0  C20  H20A  single    0.970  0.020  1.090
 PI0  C23  H23   single    0.930  0.020  1.080
 PI0  C24  H24   single    0.930  0.020  1.080
 PI0  C32  H32   single    0.970  0.020  1.090
 PI0  C32  H32A  single    0.970  0.020  1.090
 PI0  N17  HN17  single    0.860  0.020  1.020
 PI0  N31  HN31  single    0.860  0.020  1.020
 PI0  N1   HN1   single    0.890  0.020  1.040
 PI0  N3   HN3   single    0.860  0.020  1.020
 PI0  N3   HN3A  single    0.860  0.020  1.020
 PI0  N4   HN4   single    0.890  0.020  1.040
 PI0  C5   H5    single    0.970  0.020  1.090
 PI0  C3   H3    single    0.970  0.020  1.090
 PI0  C3   H3A   single    0.970  0.020  1.090
 PI0  C3   H3B   single    0.970  0.020  1.090
 PI0  C12  H12   single    0.930  0.020  1.080
 PI0  C11  H11   single    0.930  0.020  1.080
 PI0  C13  H13   single    0.930  0.020  1.080
 PI0  N2   HN2   single    0.890  0.020  1.040
 PI0  N2   HN2A  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
 PI0  H1    C1   C3   108.29  3.000
 PI0  H1    C1   C5   105.17  3.000
 PI0  C3    C1   C5   112.72  3.000
 PI0  H1    C1   C4   105.66  3.000
 PI0  C3    C1   C4   110.74  3.000
 PI0  C5    C1   C4   113.71  3.000
 PI0  N3    C2   O2   122.96  3.000
 PI0  N3    C2   C20  114.49  3.000
 PI0  O2    C2   C20  122.54  3.000
 PI0  H4A   C4   H4   105.40  3.000
 PI0  H4A   C4   C6   108.64  3.000
 PI0  H4    C4   C6   110.03  3.000
 PI0  H4A   C4   C1   107.09  3.000
 PI0  H4    C4   C1   110.36  3.000
 PI0  C6    C4   C1   114.83  3.000
 PI0  H6B   C6   H6A  106.82  3.000
 PI0  H6B   C6   H6   107.80  3.000
 PI0  H6A   C6   H6   106.96  3.000
 PI0  H6B   C6   C4   110.74  3.000
 PI0  H6A   C6   C4   113.15  3.000
 PI0  H6    C6   C4   111.11  3.000
 PI0  H7    C7   C12  119.75  3.000
 PI0  H7    C7   C8   119.92  3.000
 PI0  C12   C7   C8   120.32  3.000
 PI0  H9A   C9   H9   108.62  3.000
 PI0  H9A   C9   C8   112.29  3.000
 PI0  H9    C9   C8   111.94  3.000
 PI0  H9A   C9   S1   106.48  3.000
 PI0  H9    C9   S1   107.40  3.000
 PI0  C8    C9   S1   109.85  3.000
 PI0  H10   C10  C11  120.15  3.000
 PI0  H10   C10  C12  120.04  3.000
 PI0  C11   C10  C12  119.81  3.000
 PI0  C5    C15  N17  114.90  3.000
 PI0  C5    C15  O1   121.24  3.000
 PI0  N17   C15  O1   123.85  3.000
 PI0  H16   C16  C25  120.06  3.000
 PI0  H16   C16  C17  119.24  3.000
 PI0  C25   C16  C17  120.70  3.000
 PI0  H17   C17  C22  119.35  3.000
 PI0  H17   C17  C16  119.93  3.000
 PI0  C22   C17  C16  120.72  3.000
 PI0  H18   C18  N17  108.06  3.000
 PI0  H18   C18  C28  110.25  3.000
 PI0  N17   C18  C28  107.98  3.000
 PI0  H18   C18  C19  109.39  3.000
 PI0  N17   C18  C19  112.24  3.000
 PI0  C28   C18  C19  108.90  3.000
 PI0  H19A  C19  H19  106.86  3.000
 PI0  H19A  C19  C20  109.51  3.000
 PI0  H19   C19  C20  110.62  3.000
 PI0  H19A  C19  C18  108.46  3.000
 PI0  H19   C19  C18  109.13  3.000
 PI0  C20   C19  C18  112.10  3.000
 PI0  H20A  C20  H20  105.77  3.000
 PI0  H20A  C20  C19  110.43  3.000
 PI0  H20   C20  C19  110.35  3.000
 PI0  H20A  C20  C2   109.87  3.000
 PI0  H20   C20  C2   107.06  3.000
 PI0  C19   C20  C2   113.05  3.000
 PI0  H23   C23  C22  120.64  3.000
 PI0  H23   C23  C24  118.82  3.000
 PI0  C22   C23  C24  120.52  3.000
 PI0  H24   C24  C25  119.88  3.000
 PI0  H24   C24  C23  119.27  3.000
 PI0  C25   C24  C23  120.85  3.000
 PI0  N31   C28  O30  124.60  3.000
 PI0  N31   C28  C18  114.68  3.000
 PI0  O30   C28  C18  120.67  3.000
 PI0  H32A  C32  H32  106.79  3.000
 PI0  H32A  C32  C25  109.98  3.000
 PI0  H32   C32  C25  110.11  3.000
 PI0  H32A  C32  N31  110.07  3.000
 PI0  H32   C32  N31  107.93  3.000
 PI0  C25   C32  N31  111.81  3.000
 PI0  HN17  N17  C18  116.20  3.000
 PI0  HN17  N17  C15  119.34  3.000
 PI0  C18   N17  C15  124.24  3.000
 PI0  HN31  N31  C32  117.06  3.000
 PI0  HN31  N31  C28  118.42  3.000
 PI0  C32   N31  C28  124.45  3.000
 PI0  C26   C22  C23  121.84  3.000
 PI0  C26   C22  C17  119.54  3.000
 PI0  C23   C22  C17  118.62  3.000
 PI0  C32   C25  C24  120.52  3.000
 PI0  C32   C25  C16  120.89  3.000
 PI0  C24   C25  C16  118.59  3.000
 PI0  HN1   N1   C26  111.22  3.000
 PI0  HN3A  N3   HN3  117.47  3.000
 PI0  HN3A  N3   C2   120.61  3.000
 PI0  HN3   N3   C2   121.85  3.000
 PI0  HN4   N4   S1   115.75  3.000
 PI0  HN4   N4   C5   116.86  3.000
 PI0  S1    N4   C5   124.44  3.000
 PI0  H5    C5   N4   107.55  3.000
 PI0  H5    C5   C15  108.84  3.000
 PI0  N4    C5   C15  105.24  3.000
 PI0  H5    C5   C1   109.05  3.000
 PI0  N4    C5   C1   113.84  3.000
 PI0  C15   C5   C1   112.10  3.000
 PI0  H3B   C3   H3A  107.14  3.000
 PI0  H3B   C3   H3   107.43  3.000
 PI0  H3A   C3   H3   107.43  3.000
 PI0  H3B   C3   C1   109.97  3.000
 PI0  H3A   C3   C1   112.63  3.000
 PI0  H3    C3   C1   111.98  3.000
 PI0  O4    S1   N4   107.26  3.000
 PI0  O4    S1   C9   106.58  3.000
 PI0  N4    S1   C9   107.29  3.000
 PI0  O4    S1   O3   119.62  3.000
 PI0  N4    S1   O3   107.22  3.000
 PI0  C9    S1   O3   108.31  3.000
 PI0  C13   C8   C9   120.39  3.000
 PI0  C13   C8   C7   119.32  3.000
 PI0  C9    C8   C7   120.28  3.000
 PI0  H12   C12  C10  120.09  3.000
 PI0  H12   C12  C7   119.81  3.000
 PI0  C10   C12  C7   120.11  3.000
 PI0  H11   C11  C13  119.78  3.000
 PI0  H11   C11  C10  120.16  3.000
 PI0  C13   C11  C10  120.06  3.000
 PI0  H13   C13  C11  119.85  3.000
 PI0  H13   C13  C8   119.76  3.000
 PI0  C11   C13  C8   120.38  3.000
 PI0  HN2A  N2   HN2  113.42  3.000
 PI0  HN2A  N2   C26  117.18  3.000
 PI0  HN2   N2   C26  118.23  3.000
 PI0  N2    C26  N1   126.18  3.000
 PI0  N2    C26  C22  115.23  3.000
 PI0  N1    C26  C22  118.54  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
 PI0  CONST_01  C11   C13  C8   C7      0.00   0.0  0
 PI0  CONST_02  C11   C10  C12  C7      0.00   0.0  0
 PI0  CONST_03  C8    C7   C12  C10     0.00   0.0  0
 PI0  CONST_04  C8    C13  C11  C10     0.00   0.0  0
 PI0  CONST_05  C23   C22  C17  C16     0.00   0.0  0
 PI0  CONST_06  C23   C24  C25  C16     0.00   0.0  0
 PI0  CONST_07  C24   C25  C16  C17     0.00   0.0  0
 PI0  CONST_08  C24   C23  C22  C17     0.00   0.0  0
 PI0  CONST_09  C25   C16  C17  C22     0.00   0.0  0
 PI0  CONST_10  C25   C24  C23  C22     0.00   0.0  0
 PI0  CONST_11  C13   C8   C7   C12     0.00   0.0  0
 PI0  CONST_12  C13   C11  C10  C12     0.00   0.0  0
 PI0  CONST_13  C12   C7   C8   C9    180.00   0.0  0
 PI0  CONST_14  C11   C13  C8   C9    180.00   0.0  0
 PI0  CONST_15  C26   C22  C17  C16   180.00   0.0  0
 PI0  CONST_16  C32   C25  C16  C17   180.00   0.0  0
 PI0  CONST_17  C32   C25  C24  C23   180.00   0.0  0
 PI0  CONST_18  C26   C22  C23  C24   180.00   0.0  0
 PI0  CONST_19  H13   C13  C8   C7    180.00   0.0  0
 PI0  CONST_20  H10   C10  C12  C7    180.00   0.0  0
 PI0  CONST_21  H7    C7   C12  C10   180.00   0.0  0
 PI0  CONST_22  H24   C24  C25  C16   180.00   0.0  0
 PI0  CONST_23  H23   C23  C22  C17   180.00   0.0  0
 PI0  CONST_24  H17   C17  C22  C23   180.00   0.0  0
 PI0  CONST_25  H16   C16  C25  C24   180.00   0.0  0
 PI0  CONST_26  H12   C12  C7   C8    180.00   0.0  0
 PI0  CONST_27  H11   C11  C13  C8    180.00   0.0  0
 PI0  CONST_28  HN1   N1   C26  C22   180.00   0.0  0
 PI0  CONST_30  HN2A  N2   C26  C22   180.00   0.0  0
 PI0  CONST_31  C32   N31  C28  C18   180.00   0.0  0
 PI0  CONST_32  O1    C15  N17  C18     0.00   0.0  0
 PI0  CONST_33  C5    C15  N17  C18   180.00   0.0  0
 PI0  CONST_34  O30   C28  N31  C32     0.00   0.0  0
 PI0  CONST_35  HN31  N31  C28  C18     0.00   0.0  0
 PI0  CONST_36  HN3   N3   C2   C20     0.00   0.0  0
 PI0  CONST_37  HN3A  N3   C2   C20   180.00   0.0  0
 PI0  CONST_38  HN17  N17  C15  O1    180.00   0.0  0
 PI0  Var_01    S1    C9   C8   C7     86.62  30.0  2
 PI0  Var_02    N31   C32  C25  C16    48.34  30.0  3
 PI0  Var_03    N1    C26  C22  C17   -26.28  30.0  2
 PI0  Var_04    C8    C9   S1   O3    -68.06  30.0  1
 PI0  Var_05    C25   C32  N31  C28  -130.50  30.0  2
 PI0  Var_06    C18   C19  C20  C2    179.39  30.0  1
 PI0  Var_07    C5    N4   S1   O3    -25.37  30.0  1
 PI0  Var_08    O2    C2   C20  C19   -21.14  30.0  1
 PI0  Var_09    H6    C6   C4   C1    -55.28  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
 PI0  chir_01  C1   C4   C5   C3   positiv
 PI0  chir_02  C18  N17  C19  C28  negativ
 PI0  chir_03  C5   N4   C15  C1   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
 PI0  plan-1  C7    0.020
 PI0  plan-1  C9    0.020
 PI0  plan-1  C10   0.020
 PI0  plan-1  C8    0.020
 PI0  plan-1  C12   0.020
 PI0  plan-1  C11   0.020
 PI0  plan-1  C13   0.020
 PI0  plan-1  H10   0.020
 PI0  plan-1  H12   0.020
 PI0  plan-1  H11   0.020
 PI0  plan-1  H13   0.020
 PI0  plan-1  H7    0.020
 PI0  plan-2  C16   0.020
 PI0  plan-2  C17   0.020
 PI0  plan-2  C23   0.020
 PI0  plan-2  C24   0.020
 PI0  plan-2  C32   0.020
 PI0  plan-2  C22   0.020
 PI0  plan-2  C25   0.020
 PI0  plan-2  H16   0.020
 PI0  plan-2  H17   0.020
 PI0  plan-2  H23   0.020
 PI0  plan-2  H24   0.020
 PI0  plan-2  C26   0.020
 PI0  plan-3  C2    0.020
 PI0  plan-3  C20   0.020
 PI0  plan-3  O2    0.020
 PI0  plan-3  N3    0.020
 PI0  plan-3  HN3   0.020
 PI0  plan-3  HN3A  0.020
 PI0  plan-4  C15   0.020
 PI0  plan-4  C18   0.020
 PI0  plan-4  O1    0.020
 PI0  plan-4  N17   0.020
 PI0  plan-4  C5    0.020
 PI0  plan-4  HN17  0.020
 PI0  plan-5  C18   0.020
 PI0  plan-5  C28   0.020
 PI0  plan-5  C32   0.020
 PI0  plan-5  N31   0.020
 PI0  plan-5  HN31  0.020
 PI0  plan-5  O30   0.020
 PI0  plan-6  C22   0.020
 PI0  plan-6  N1    0.020
 PI0  plan-6  N2    0.020
 PI0  plan-6  HN1   0.020
 PI0  plan-6  HN2   0.020
 PI0  plan-6  HN2A  0.020
 PI0  plan-6  C26   0.020

