# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Mar 18 20:13:35 2022
#   Inital geometry file: a 197 line input string
#   Ligand name: (1S,2S)-2-{[N-({[1-(tert-butoxycarbonyl)-4-ethylpiperidin-4-yl]oxy}carbonyl)-L-leucyl]amino}-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCC1(CCN(CC1)C(=O)OC(C)(C)C)OC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C[C@@H]2CCNC2=O)[C@@H](O)[S](O)(=O)=O
#
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
 N02  N02  '(1S,2S)-2-{[N-({[1-(tert-butoxycarbonyl)-4-ethylpiperidin-4-yl]oxy}carbonyl)-L-leucyl]amino}-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid'  ligand  86  41  .  2022-09-15  2022-09-16
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

data_comp_N02
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
 N02  C02  C  C      0   0.769  -0.7481  -1.5097   1.1179
 N02  C04  C  CH1    0  -0.212   1.2315  -2.2988   0.0027
 N02  C05  C  CH2    0  -0.440   1.6624  -3.3401  -1.0305
 N02  C06  C  CH1    0  -0.232   1.3010  -4.7883  -0.6923
 N02  C07  C  CH3    0  -0.653   1.8336  -5.7059  -1.7886
 N02  C08  C  CH3    0  -0.665   1.8270  -5.2166   0.6728
 N02  C09  C  C      0   0.570   1.6107  -0.9059  -0.5104
 N02  C11  C  CH1    0  -0.138   3.4196   0.7680  -0.5301
 N02  C12  C  CH2    0  -0.431   3.5262   1.7330   0.6512
 N02  C13  C  CR15   0  -0.425   2.1631   2.1167   1.2052
 N02  C14  C  CR5    0   0.570   2.2676   3.0423   2.4072
 N02  C16  C  CH2    0  -0.269   0.3914   3.7475   1.1856
 N02  C17  C  CH2    0  -0.479   1.2399   2.8790   0.2537
 N02  C19  C  CH1    0  -0.158   4.7326   0.5127  -1.2878
 N02  C23  C  CT     0   0.211  -2.9177  -0.5330   1.6506
 N02  N03  N  NH1    0  -0.653  -0.1879  -2.3678   0.2332
 N02  N10  N  NH1    0  -0.640   2.8238  -0.4858  -0.1294
 N02  N15  N  NR15   0  -0.627   1.2742   3.9415   2.3154
 N02  O01  O  O      0  -0.502  -0.1072  -0.8587   1.9169
 N02  O18  O  O      0  -0.497   3.0953   2.9751   3.3024
 N02  O21  O  O      0  -0.487   0.8563  -0.2797  -1.2397
 N02  O22  O  O2     0  -0.514  -2.0741  -1.5172   1.0049
 N02  H1   H  HCH1   0   0.270   1.7527  -2.4946   0.9436
 N02  H2   H  HCH2   0   0.246   1.2283  -3.0785  -2.0010
 N02  H3   H  HCH2   0   0.242   2.7478  -3.2619  -1.1496
 N02  H4   H  HCH1   0   0.222   0.2100  -4.8822  -0.6799
 N02  H5   H  HCH3   0   0.216   2.9248  -5.6657  -1.8326
 N02  H6   H  HCH3   0   0.229   1.5467  -6.7431  -1.6090
 N02  H7   H  HCH3   0   0.227   1.4515  -5.4207  -2.7703
 N02  H8   H  HCH3   0   0.217   2.9102  -5.0864   0.7371
 N02  H9   H  HCH3   0   0.231   1.3719  -4.6508   1.4867
 N02  H10  H  HCH3   0   0.232   1.6118  -6.2709   0.8526
 N02  H11  H  HCH1   0   0.281   2.7546   1.2099  -1.2759
 N02  H12  H  HCH2   0   0.245   4.1271   1.2905   1.4468
 N02  H13  H  HCH2   0   0.231   4.0440   2.6409   0.3289
 N02  H14  H  HCR5   0   0.292   1.6480   1.2147   1.5610
 N02  H15  H  HCH2   0   0.253   0.1101   4.6992   0.7362
 N02  H16  H  HCH2   0   0.234  -0.5284   3.2373   1.4893
 N02  H17  H  HCH2   0   0.244   1.8300   3.5173  -0.4096
 N02  H18  H  HCH2   0   0.264   0.6333   2.2207  -0.3640
 N02  H19  H  HCH1   0   0.279   4.5341  -0.2527  -2.0431
 N02  H24  H  HNH1   0   0.395  -0.7673  -2.6998  -0.5231
 N02  H25  H  HNH1   0   0.401   3.3863  -1.0669   0.4770
 N02  H26  H  HNR5   0   0.395   1.0661   4.5842   3.0639
 N02  S1   S  S      0   1.390   6.0939  -0.1481  -0.2505
 N02  O2   O  OS     0  -0.752   6.6610   1.0505   0.4043
 N02  O3   O  OS     0  -0.747   5.4797  -1.1009   0.7007
 N02  O1   O  OS    -1  -0.748   7.0294  -0.7904  -1.1884
 N02  C1   C  CH2    0  -0.471  -2.5297   0.8812   1.2058
 N02  C2   C  CH2    0  -0.325  -2.6859   1.0851  -0.2967
 N02  N1   N  NT     0  -0.478  -4.0406   0.7677  -0.7124
 N02  C4   C  CH2    0  -0.319  -4.4200  -0.6005  -0.4000
 N02  C5   C  CH2    0  -0.449  -4.3082  -0.8620   1.0989
 N02  C6   C  CH2    0  -0.436  -2.8813  -0.6567   3.1757
 N02  H22  H  HCH2   0   0.246  -3.1850   1.5846   1.7278
 N02  H23  H  HCH2   0   0.263  -1.5111   1.1177   1.5146
 N02  H30  H  HCH2   0   0.263  -2.4459   2.1102  -0.5668
 N02  H31  H  HCH2   0   0.250  -1.9931   0.4441  -0.8483
 N02  C3   C  C      0   0.766  -4.9280   1.7762  -0.9090
 N02  H34  H  HCH2   0   0.273  -5.4283  -0.8067  -0.7438
 N02  H35  H  HCH2   0   0.246  -3.7569  -1.2705  -0.9520
 N02  H36  H  HCH2   0   0.256  -4.5659  -1.9040   1.3026
 N02  H37  H  HCH2   0   0.239  -5.0416  -0.2461   1.6263
 N02  C7   C  CH3    0  -0.675  -3.1009  -2.0604   3.7229
 N02  O4   O  O      0  -0.525  -4.6165   2.9520  -0.9440
 N02  O5   O  O2     0  -0.498  -6.1620   1.3142  -1.0878
 N02  C8   C  CT     0   0.197  -7.3079   2.1786  -1.3015
 N02  C9   C  CH3    0  -0.671  -7.1717   2.9586  -2.6035
 N02  C10  C  CH3    0  -0.656  -8.4623   1.1891  -1.4101
 N02  C15  C  CH3    0  -0.675  -7.5313   3.0972  -0.1060
 N02  H21  H  HCH2   0   0.244  -1.9360  -0.2631   3.5510
 N02  H32  H  HCH2   0   0.231  -3.6603   0.0076   3.5607
 N02  H33  H  HCH3   0   0.235  -3.0753  -2.0421   4.8125
 N02  H38  H  HCH3   0   0.226  -4.0666  -2.4752   3.4315
 N02  H39  H  HCH3   0   0.225  -2.3274  -2.7549   3.3947
 N02  H40  H  HCH3   0   0.233  -6.9806   2.2869  -3.4423
 N02  H41  H  HCH3   0   0.232  -8.1078   3.4800  -2.8079
 N02  H42  H  HCH3   0   0.246  -6.3788   3.7007  -2.5601
 N02  H43  H  HCH3   0   0.237  -8.5589   0.5950  -0.5002
 N02  H44  H  HCH3   0   0.229  -9.3987   1.7258  -1.5602
 N02  H45  H  HCH3   0   0.236  -8.3251   0.5101  -2.2528
 N02  H46  H  HCH3   0   0.246  -6.7688   3.8679  -0.0201
 N02  H47  H  HCH3   0   0.234  -8.4966   3.5938  -0.2121
 N02  H48  H  HCH3   0   0.234  -7.5585   2.5261   0.8238
 N02  O20  O  OH1    0  -0.646   5.1947   1.6496  -1.9488
 N02  H27  H  HOH1   0   0.450   5.6195   2.2308  -1.3050

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
 N02  C08  C06  single  1.524  0.020  1.524
 N02  C07  C06  single  1.526  0.020  1.526
 N02  C06  C05  single  1.530  0.020  1.530
 N02  C05  C04  single  1.529  0.020  1.529
 N02  N03  C04  single  1.440  0.020  1.440
 N02  N03  C02  single  1.354  0.020  1.354
 N02  O22  C02  single  1.331  0.020  1.331
 N02  O22  C23  single  1.448  0.020  1.448
 N02  C04  C09  single  1.532  0.020  1.532
 N02  C02  O01  double  1.214  0.020  1.214
 N02  C09  O21  double  1.222  0.020  1.222
 N02  C09  N10  single  1.339  0.020  1.339
 N02  N10  C11  single  1.445  0.020  1.445
 N02  C11  C19  single  1.537  0.020  1.537
 N02  C11  C12  single  1.529  0.020  1.529
 N02  C19  O20  single  1.394  0.020  1.394
 N02  C12  C13  single  1.521  0.020  1.521
 N02  C13  C17  single  1.529  0.020  1.529
 N02  C13  C14  single  1.521  0.020  1.521
 N02  C17  C16  single  1.531  0.020  1.531
 N02  C14  O18  double  1.221  0.020  1.221
 N02  C14  N15  single  1.343  0.020  1.343
 N02  C16  N15  single  1.447  0.020  1.447
 N02  C04  H1   single  0.970  0.020  1.090
 N02  C05  H2   single  0.970  0.020  1.090
 N02  C05  H3   single  0.970  0.020  1.090
 N02  C06  H4   single  0.970  0.020  1.090
 N02  C07  H5   single  0.970  0.020  1.090
 N02  C07  H6   single  0.970  0.020  1.090
 N02  C07  H7   single  0.970  0.020  1.090
 N02  C08  H8   single  0.970  0.020  1.090
 N02  C08  H9   single  0.970  0.020  1.090
 N02  C08  H10  single  0.970  0.020  1.090
 N02  C11  H11  single  0.970  0.020  1.090
 N02  C12  H12  single  0.970  0.020  1.090
 N02  C12  H13  single  0.970  0.020  1.090
 N02  C13  H14  single  0.970  0.020  1.090
 N02  C16  H15  single  0.970  0.020  1.090
 N02  C16  H16  single  0.970  0.020  1.090
 N02  C17  H17  single  0.970  0.020  1.090
 N02  C17  H18  single  0.970  0.020  1.090
 N02  C19  H19  single  0.970  0.020  1.090
 N02  N03  H24  single  0.890  0.020  1.040
 N02  N10  H25  single  0.860  0.020  1.020
 N02  N15  H26  single  0.860  0.020  1.020
 N02  O20  H27  single  0.850  0.020  0.980
 N02  C19  S1   single  1.835  0.020  1.835
 N02  S1   O2   deloc   1.479  0.020  1.479
 N02  S1   O3   deloc   1.480  0.020  1.480
 N02  S1   O1   deloc   1.472  0.020  1.472
 N02  C23  C1   single  1.532  0.020  1.532
 N02  C1   C2   single  1.524  0.020  1.524
 N02  C2   N1   single  1.452  0.020  1.452
 N02  N1   C4   single  1.454  0.020  1.454
 N02  C4   C5   single  1.526  0.020  1.526
 N02  C5   C23  single  1.532  0.020  1.532
 N02  C23  C6   single  1.530  0.020  1.530
 N02  C1   H22  single  0.970  0.020  1.090
 N02  C1   H23  single  0.970  0.020  1.090
 N02  C2   H30  single  0.970  0.020  1.090
 N02  C2   H31  single  0.970  0.020  1.090
 N02  N1   C3   single  1.358  0.020  1.358
 N02  C4   H34  single  0.970  0.020  1.090
 N02  C4   H35  single  0.970  0.020  1.090
 N02  C5   H36  single  0.970  0.020  1.090
 N02  C5   H37  single  0.970  0.020  1.090
 N02  C6   C7   single  1.522  0.020  1.522
 N02  C3   O4   double  1.217  0.020  1.217
 N02  C3   O5   single  1.330  0.020  1.330
 N02  O5   C8   single  1.451  0.020  1.451
 N02  C8   C9   single  1.524  0.020  1.524
 N02  C8   C10  single  1.524  0.020  1.524
 N02  C8   C15  single  1.524  0.020  1.524
 N02  C6   H21  single  0.970  0.020  1.090
 N02  C6   H32  single  0.970  0.020  1.090
 N02  C7   H33  single  0.970  0.020  1.090
 N02  C7   H38  single  0.970  0.020  1.090
 N02  C7   H39  single  0.970  0.020  1.090
 N02  C9   H40  single  0.970  0.020  1.090
 N02  C9   H41  single  0.970  0.020  1.090
 N02  C9   H42  single  0.970  0.020  1.090
 N02  C10  H43  single  0.970  0.020  1.090
 N02  C10  H44  single  0.970  0.020  1.090
 N02  C10  H45  single  0.970  0.020  1.090
 N02  C15  H46  single  0.970  0.020  1.090
 N02  C15  H47  single  0.970  0.020  1.090
 N02  C15  H48  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
 N02  O22  C02  O01  125.81  3.000
 N02  O01  C02  N03  123.48  3.000
 N02  O22  C02  N03  110.69  3.000
 N02  H1   C04  N03  108.88  3.000
 N02  H1   C04  C09  109.46  3.000
 N02  N03  C04  C09  109.95  3.000
 N02  H1   C04  C05  108.98  3.000
 N02  C09  C04  C05  108.86  3.000
 N02  N03  C04  C05  110.69  3.000
 N02  H3   C05  H2   106.24  3.000
 N02  H3   C05  C06  109.01  3.000
 N02  H2   C05  C06  109.17  3.000
 N02  H3   C05  C04  107.71  3.000
 N02  H2   C05  C04  108.93  3.000
 N02  C06  C05  C04  115.38  3.000
 N02  H4   C06  C08  108.03  3.000
 N02  H4   C06  C07  107.72  3.000
 N02  C08  C06  C07  110.74  3.000
 N02  H4   C06  C05  108.59  3.000
 N02  C07  C06  C05  109.14  3.000
 N02  C08  C06  C05  112.48  3.000
 N02  H7   C07  H6   107.72  3.000
 N02  H7   C07  H5   107.69  3.000
 N02  H6   C07  H5   107.71  3.000
 N02  H7   C07  C06  111.53  3.000
 N02  H6   C07  C06  111.20  3.000
 N02  H5   C07  C06  110.82  3.000
 N02  H10  C08  H9   107.22  3.000
 N02  H10  C08  H8   107.51  3.000
 N02  H9   C08  H8   107.93  3.000
 N02  H10  C08  C06  110.55  3.000
 N02  H9   C08  C06  112.25  3.000
 N02  H8   C08  C06  111.17  3.000
 N02  O21  C09  N10  124.63  3.000
 N02  N10  C09  C04  114.46  3.000
 N02  O21  C09  C04  120.86  3.000
 N02  H11  C11  N10  106.82  3.000
 N02  H11  C11  C19  104.51  3.000
 N02  N10  C11  C19  110.17  3.000
 N02  H11  C11  C12  108.34  3.000
 N02  C19  C11  C12  115.22  3.000
 N02  N10  C11  C12  111.23  3.000
 N02  H13  C12  H12  106.91  3.000
 N02  H13  C12  C13  108.80  3.000
 N02  H12  C12  C13  109.30  3.000
 N02  H13  C12  C11  109.22  3.000
 N02  H12  C12  C11  110.24  3.000
 N02  C13  C12  C11  112.22  3.000
 N02  H14  C13  C17  109.14  3.000
 N02  H14  C13  C14  106.03  3.000
 N02  C17  C13  C14  103.29  3.000
 N02  H14  C13  C12  109.35  3.000
 N02  C14  C13  C12  112.33  3.000
 N02  C17  C13  C12  116.12  3.000
 N02  O18  C14  N15  126.04  3.000
 N02  N15  C14  C13  107.62  3.000
 N02  O18  C14  C13  126.34  3.000
 N02  H16  C16  H15  107.73  3.000
 N02  H16  C16  N15  111.01  3.000
 N02  H15  C16  N15  111.26  3.000
 N02  H16  C16  C17  111.73  3.000
 N02  H15  C16  C17  112.81  3.000
 N02  N15  C16  C17  102.32  3.000
 N02  H18  C17  H17  108.05  3.000
 N02  H18  C17  C16  112.34  3.000
 N02  H17  C17  C16  109.71  3.000
 N02  H18  C17  C13  112.85  3.000
 N02  H17  C17  C13  110.03  3.000
 N02  C16  C17  C13  103.81  3.000
 N02  S1   C19  H19  105.85  3.000
 N02  S1   C19  O20  108.42  3.000
 N02  H19  C19  O20  107.67  3.000
 N02  S1   C19  C11  114.51  3.000
 N02  H19  C19  C11  107.56  3.000
 N02  O20  C19  C11  112.42  3.000
 N02  C6   C23  C5   111.30  3.000
 N02  C6   C23  C1   110.96  3.000
 N02  C5   C23  C1   108.87  3.000
 N02  C6   C23  O22  112.06  3.000
 N02  C5   C23  O22  102.84  3.000
 N02  C1   C23  O22  110.50  3.000
 N02  H24  N03  C04  117.52  3.000
 N02  H24  N03  C02  117.43  3.000
 N02  C04  N03  C02  118.83  3.000
 N02  H25  N10  C11  115.83  3.000
 N02  H25  N10  C09  119.64  3.000
 N02  C11  N10  C09  124.53  3.000
 N02  H26  N15  C16  122.63  3.000
 N02  H26  N15  C14  121.92  3.000
 N02  C16  N15  C14  114.51  3.000
 N02  C23  O22  C02  122.59  3.000
 N02  O1   S1   O3   113.10  3.000
 N02  O1   S1   O2   113.08  3.000
 N02  O3   S1   O2   113.35  3.000
 N02  O1   S1   C19  105.57  3.000
 N02  O3   S1   C19  106.70  3.000
 N02  O2   S1   C19  104.06  3.000
 N02  H23  C1   H22  106.56  3.000
 N02  H23  C1   C2   110.23  3.000
 N02  H22  C1   C2   108.84  3.000
 N02  H23  C1   C23  110.77  3.000
 N02  H22  C1   C23  107.66  3.000
 N02  C2   C1   C23  112.56  3.000
 N02  H31  C2   H30  106.72  3.000
 N02  H31  C2   N1   108.58  3.000
 N02  H30  C2   N1   109.94  3.000
 N02  H31  C2   C1   110.73  3.000
 N02  H30  C2   C1   110.39  3.000
 N02  N1   C2   C1   110.39  3.000
 N02  C3   N1   C4   124.03  3.000
 N02  C3   N1   C2   119.27  3.000
 N02  C4   N1   C2   112.81  3.000
 N02  H35  C4   H34  106.70  3.000
 N02  H35  C4   C5   110.29  3.000
 N02  H34  C4   C5   110.29  3.000
 N02  H35  C4   N1   108.07  3.000
 N02  H34  C4   N1   110.69  3.000
 N02  C5   C4   N1   110.69  3.000
 N02  H37  C5   H36  106.80  3.000
 N02  H37  C5   C4   109.16  3.000
 N02  H36  C5   C4   109.23  3.000
 N02  H37  C5   C23  108.31  3.000
 N02  H36  C5   C23  110.59  3.000
 N02  C4   C5   C23  112.56  3.000
 N02  H32  C6   H21  106.08  3.000
 N02  H32  C6   C7   109.31  3.000
 N02  H21  C6   C7   109.52  3.000
 N02  H32  C6   C23  106.54  3.000
 N02  H21  C6   C23  109.54  3.000
 N02  C7   C6   C23  115.42  3.000
 N02  O5   C3   O4   124.71  3.000
 N02  O5   C3   N1   111.59  3.000
 N02  O4   C3   N1   123.68  3.000
 N02  H39  C7   H38  107.79  3.000
 N02  H39  C7   H33  107.15  3.000
 N02  H38  C7   H33  107.11  3.000
 N02  H39  C7   C6   112.13  3.000
 N02  H38  C7   C6   112.48  3.000
 N02  H33  C7   C6   109.90  3.000
 N02  C8   O5   C3   123.06  3.000
 N02  C15  C8   C10  109.64  3.000
 N02  C15  C8   C9   112.01  3.000
 N02  C10  C8   C9   109.82  3.000
 N02  C15  C8   O5   111.05  3.000
 N02  C10  C8   O5   102.81  3.000
 N02  C9   C8   O5   111.11  3.000
 N02  H42  C9   H41  107.89  3.000
 N02  H42  C9   H40  108.86  3.000
 N02  H41  C9   H40  107.47  3.000
 N02  H42  C9   C8   112.37  3.000
 N02  H41  C9   C8   109.15  3.000
 N02  H40  C9   C8   110.93  3.000
 N02  H45  C10  H44  107.96  3.000
 N02  H45  C10  H43  108.45  3.000
 N02  H44  C10  H43  107.88  3.000
 N02  H45  C10  C8   111.33  3.000
 N02  H44  C10  C8   109.93  3.000
 N02  H43  C10  C8   111.17  3.000
 N02  H48  C15  H47  107.40  3.000
 N02  H48  C15  H46  108.72  3.000
 N02  H47  C15  H46  107.79  3.000
 N02  H48  C15  C8   110.89  3.000
 N02  H47  C15  C8   109.14  3.000
 N02  H46  C15  C8   112.73  3.000
 N02  H27  O20  C19  108.69  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
 N02  CONST_01  C16  N15  C14  C13     0.00   0.0  0
 N02  CONST_02  O18  C14  N15  C16   180.00   0.0  0
 N02  CONST_03  H26  N15  C14  C13   180.00   0.0  0
 N02  CONST_04  C11  N10  C09  C04   180.00   0.0  0
 N02  CONST_05  O21  C09  N10  C11     0.00   0.0  0
 N02  CONST_06  H25  N10  C09  C04     0.00   0.0  0
 N02  Var_01    N15  C16  C17  C13    27.93  30.0  1
 N02  Var_02    C17  C16  N15  C14   -19.72  30.0  1
 N02  Var_03    N1   C2   C1   C23    55.64  30.0  1
 N02  Var_04    N1   C4   C5   C23   -54.87  30.0  1
 N02  Var_05    C4   N1   C2   C1    -58.92  30.0  1
 N02  Var_06    C5   C4   N1   C2     58.62  30.0  1
 N02  Var_07    O4   C3   N1   C2     10.86  30.0  2
 N02  Var_08    N03  C02  O22  C23  -168.69  30.0  3
 N02  Var_09    H33  C7   C6   C23  -178.97  30.0  3
 N02  Var_10    C08  C06  C05  C04   -54.86  30.0  2
 N02  Var_11    O22  C02  N03  C04   167.04  30.0  2
 N02  Var_12    C9   C8   O5   C3     64.03  30.0  3
 N02  Var_13    H8   C08  C06  C05   -56.80  30.0  3
 N02  Var_14    H5   C07  C06  C05    63.36  30.0  3
 N02  Var_15    H40  C9   C8   O5     53.34  30.0  3
 N02  Var_16    H43  C10  C8   O5     59.80  30.0  3
 N02  Var_17    H46  C15  C8   O5     70.89  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
 N02  chir_01  C04  C05  N03  C09  positiv
 N02  chir_02  C11  N10  C19  C12  positiv
 N02  chir_03  C13  C12  C17  C14  positiv
 N02  chir_04  C19  S1   O20  C11  positiv
 N02  chir_05  C23  C1   C5   C6   positiv

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
 N02  plan-1  C04  0.020
 N02  plan-1  C09  0.020
 N02  plan-1  C11  0.020
 N02  plan-1  N10  0.020
 N02  plan-1  O21  0.020
 N02  plan-1  H25  0.020
 N02  plan-2  C13  0.020
 N02  plan-2  C14  0.020
 N02  plan-2  C16  0.020
 N02  plan-2  N15  0.020
 N02  plan-2  O18  0.020
 N02  plan-2  H26  0.020
 N02  plan-3  C02  0.020
 N02  plan-3  N03  0.020
 N02  plan-3  O01  0.020
 N02  plan-3  O22  0.020
 N02  plan-4  N1   0.020
 N02  plan-4  C3   0.020
 N02  plan-4  O4   0.020
 N02  plan-4  O5   0.020

