# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Wed Jun 17 07:26:22 2020
#   Inital geometry file: a 195 line input string
#   Ligand name: N-[(2S)-3-(3-tert-butyl-1,2,4-oxadiazol-5-yl)-1-({(2S)-1-[(4-methylbenzyl)amino]-1-oxo-4-phenylbutan-2-yl}amino)-1-oxopropan-2-yl]-5-methyl-1,2-oxazole-3-carboxamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Cc1onc(c1)C(=O)N[C@@H](Cc2onc(n2)C(C)(C)C)C(=O)N[C@@H](CCc3ccccc3)C(=O)NCc4ccc(C)cc4
#
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
 P3N  P3N  N-[(2S)-3-(3-tert-butyl-1,2,4-oxadiazol-5-yl)-1-({(2S)-1-[(4-methylbenzyl)amino]-1-oxo-4-phenylbutan-2-yl}amino)-1-oxopropan-2-yl]-5-methyl-1,2-oxazole-3-carboxamide  peptide  81  43  .  2022-03-23  2022-03-23
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_P3N
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
 P3N  C32   C  CR15  0  -0.486  -6.0117  -1.9541   0.2333
 P3N  C28   C  CR5   0   0.430  -6.6609  -2.3821   1.3427
 P3N  C35   C  CH3   0  -0.747  -7.9607  -3.0521   1.5621
 P3N  O29   O  O     0  -0.324  -5.9084  -2.1051   2.4186
 P3N  N30   N  N     0  -0.169  -4.7632  -1.4971   2.0415
 P3N  C31   C  CR5   0   0.144  -4.8156  -1.4036   0.7441
 P3N  C33   C  C     0   0.558  -3.7245  -0.7716  -0.0439
 P3N  O34   O  O     0  -0.464  -3.8491  -0.6187  -1.2472
 P3N  C5    C  C     0   0.561  -0.2592  -0.0886   0.8400
 P3N  C41   C  CH3   0  -0.638  -6.6047   4.0297   0.2875
 P3N  C42   C  CH3   0  -0.636  -7.0265   1.6195  -0.2645
 P3N  C43   C  CH3   0  -0.643  -7.0571   3.3489  -2.0824
 P3N  C37   C  CR5   0   0.379  -4.9379   2.7039  -0.9419
 P3N  N36   N  N     0  -0.441  -4.1141   2.3844   0.1020
 P3N  N38   N  N     0  -0.159  -4.3207   2.7685  -2.0802
 P3N  O39   O  O     0  -0.327  -3.0178   2.4694  -1.7739
 P3N  C1    C  CR5   0   0.508  -2.9675   2.2449  -0.4696
 P3N  C2    C  CH2   0  -0.535  -1.6926   1.8172   0.1480
 P3N  C3    C  CH1   0  -0.230  -1.5294   0.2787   0.0755
 P3N  N4    N  NH1   0  -0.649  -2.6430  -0.4100   0.6622
 P3N  N8    N  NH1   0  -0.622   0.8587   0.0016   0.1104
 P3N  C7    C  CH1   0  -0.244   2.1939  -0.1130   0.6426
 P3N  C10   C  C     0   0.581   2.9407   1.1993   0.4103
 P3N  O14   O  O     0  -0.491   2.7363   1.8707  -0.5902
 P3N  C9    C  CH2   0  -0.414   2.9661  -1.2551  -0.0263
 P3N  C12   C  CH2   0  -0.514   2.3665  -2.6262   0.2819
 P3N  C13   C  CR6   0   0.136   3.1339  -3.7251  -0.3978
 P3N  C23   C  CR16  0  -0.309   2.8364  -4.0929  -1.7086
 P3N  C27   C  CR16  0  -0.313   4.1862  -4.3687   0.2497
 P3N  C24   C  CR16  0  -0.240   3.5691  -5.0784  -2.3560
 P3N  C26   C  CR16  0  -0.239   4.9216  -5.3562  -0.3930
 P3N  C25   C  CR16  0  -0.273   4.6154  -5.7143  -1.6994
 P3N  C16   C  CR6   0   0.109   6.1317   2.1785   0.7806
 P3N  C17   C  CR16  0  -0.290   7.2207   2.1443   1.6407
 P3N  C19   C  CR6   0   0.087   8.6660   1.3390  -0.1259
 P3N  C21   C  CR16  0  -0.280   6.3220   1.7859  -0.5445
 P3N  N11   N  NH1   0  -0.617   3.8401   1.5002   1.3551
 P3N  C18   C  CR16  0  -0.293   8.4714   1.7321   1.1932
 P3N  C22   C  CH3   0  -0.725  10.0094   0.8896  -0.6220
 P3N  C20   C  CR16  0  -0.279   7.5671   1.3735  -0.9873
 P3N  H32   H  HCR5  0   0.286  -6.3342  -2.0186  -0.7911
 P3N  H35   H  HCH3  0   0.273  -7.8310  -4.0116   2.0640
 P3N  H35A  H  HCH3  0   0.273  -8.6224  -2.4400   2.1758
 P3N  H35B  H  HCH3  0   0.271  -8.4467  -3.2284   0.6060
 P3N  H41   H  HCH3  0   0.237  -6.1642   3.7491   1.2443
 P3N  H41A  H  HCH3  0   0.235  -6.1558   4.9713  -0.0326
 P3N  H41B  H  HCH3  0   0.237  -7.6698   4.2038   0.4464
 P3N  H42   H  HCH3  0   0.237  -8.0917   1.7568  -0.0730
 P3N  H42A  H  HCH3  0   0.234  -6.9159   0.8239  -1.0024
 P3N  H42B  H  HCH3  0   0.237  -6.5575   1.2860   0.6612
 P3N  H43   H  HCH3  0   0.234  -6.6295   4.2760  -2.4663
 P3N  H43A  H  HCH3  0   0.234  -6.9459   2.5811  -2.8487
 P3N  H43B  H  HCH3  0   0.236  -8.1243   3.5139  -1.9297
 P3N  H2    H  HCH2  0   0.299  -0.8487   2.2980  -0.3486
 P3N  H2A   H  HCH2  0   0.302  -1.6975   2.1331   1.1915
 P3N  H3    H  HCH1  0   0.313  -1.4363  -0.0210  -0.9696
 P3N  HN4   H  HNH1  0   0.411  -2.6316  -0.5525   1.6628
 P3N  HN8   H  HNH1  0   0.409   0.7809   0.2530  -0.8640
 P3N  H7    H  HCH1  0   0.287   2.1098  -0.3154   1.7121
 P3N  H9    H  HCH2  0   0.249   2.9907  -1.0915  -1.1077
 P3N  H9A   H  HCH2  0   0.254   4.0037  -1.2250   0.3161
 P3N  H12   H  HCH2  0   0.251   1.3233  -2.6509  -0.0416
 P3N  H12A  H  HCH2  0   0.249   2.3651  -2.7816   1.3637
 P3N  H23   H  HCR6  0   0.246   2.0201  -3.6041  -2.2287
 P3N  H27   H  HCR6  0   0.247   4.4301  -4.0970   1.2705
 P3N  H24   H  HCR6  0   0.254   3.3213  -5.3522  -3.3736
 P3N  H26   H  HCR6  0   0.253   5.7324  -5.8478   0.1294
 P3N  H25   H  HCR6  0   0.253   5.1858  -6.4843  -2.2025
 P3N  H15   H  HCH2  0   0.269   4.3439   3.3619   0.6116
 P3N  H15A  H  HCH2  0   0.273   4.8555   3.0555   2.2606
 P3N  H17   H  HCR6  0   0.250   7.0971   2.4437   2.6751
 P3N  H21   H  HCR6  0   0.249   5.4903   1.8091  -1.2384
 P3N  HN11  H  HNH1  0   0.407   3.9463   0.8695   2.1340
 P3N  H18   H  HCR6  0   0.247   9.3044   1.7176   1.8859
 P3N  H22   H  HCH3  0   0.246  10.3434   1.4958  -1.4654
 P3N  H22A  H  HCH3  0   0.244  10.7678   0.9561   0.1565
 P3N  H22B  H  HCH3  0   0.246   9.9762  -0.1450  -0.9676
 P3N  H20   H  HCR6  0   0.246   7.6919   1.0775  -2.0227
 P3N  O6    O  O     0  -0.471  -0.3005  -0.3854   2.0220
 P3N  C40   C  CT    0  -0.212  -6.4087   2.9319  -0.7640
 P3N  C15   C  CH2   0  -0.396   4.7721   2.6069   1.2702

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
 P3N  N8   C5    single    1.338  0.020  1.338
 P3N  O6   C5    double    1.219  0.020  1.219
 P3N  C5   C3    single    1.527  0.020  1.527
 P3N  C10  C7    single    1.528  0.020  1.528
 P3N  C9   C7    single    1.532  0.020  1.532
 P3N  C7   N8    single    1.442  0.020  1.442
 P3N  C7   H7    single    0.970  0.020  1.090
 P3N  N11  C10   single    1.339  0.020  1.339
 P3N  C10  O14   double    1.222  0.020  1.222
 P3N  C23  C13   aromatic  1.394  0.020  1.394
 P3N  C12  C13   single    1.503  0.020  1.503
 P3N  C13  C27   aromatic  1.393  0.020  1.393
 P3N  C15  C16   single    1.507  0.020  1.507
 P3N  C15  N11   single    1.449  0.020  1.449
 P3N  C15  H15   single    0.970  0.020  1.090
 P3N  C15  H15A  single    0.970  0.020  1.090
 P3N  C16  C17   aromatic  1.388  0.020  1.388
 P3N  C17  C18   aromatic  1.391  0.020  1.391
 P3N  C17  H17   single    0.930  0.020  1.080
 P3N  C21  C20   aromatic  1.384  0.020  1.384
 P3N  C20  C19   aromatic  1.397  0.020  1.397
 P3N  C20  H20   single    0.930  0.020  1.080
 P3N  C21  C16   aromatic  1.395  0.020  1.395
 P3N  C21  H21   single    0.930  0.020  1.080
 P3N  C19  C22   single    1.501  0.020  1.501
 P3N  C22  H22   single    0.970  0.020  1.090
 P3N  C22  H22A  single    0.970  0.020  1.090
 P3N  C22  H22B  single    0.970  0.020  1.090
 P3N  C23  C24   aromatic  1.388  0.020  1.388
 P3N  C24  C25   aromatic  1.389  0.020  1.389
 P3N  C24  H24   single    0.930  0.020  1.080
 P3N  C25  C26   aromatic  1.389  0.020  1.389
 P3N  C27  C26   aromatic  1.389  0.020  1.389
 P3N  C26  H26   single    0.930  0.020  1.080
 P3N  C32  C28   aromatic  1.355  0.020  1.355
 P3N  O29  C28   aromatic  1.342  0.020  1.342
 P3N  C28  C35   single    1.479  0.020  1.479
 P3N  C40  C41   single    1.533  0.020  1.533
 P3N  C41  H41   single    0.970  0.020  1.090
 P3N  C41  H41A  single    0.970  0.020  1.090
 P3N  C41  H41B  single    0.970  0.020  1.090
 P3N  C37  C40   single    1.499  0.020  1.499
 P3N  C40  C42   single    1.534  0.020  1.534
 P3N  C40  C43   single    1.527  0.020  1.527
 P3N  C42  H42   single    0.970  0.020  1.090
 P3N  C42  H42A  single    0.970  0.020  1.090
 P3N  C42  H42B  single    0.970  0.020  1.090
 P3N  C43  H43   single    0.970  0.020  1.090
 P3N  C43  H43A  single    0.970  0.020  1.090
 P3N  C43  H43B  single    0.970  0.020  1.090
 P3N  N38  C37   aromatic  1.296  0.020  1.296
 P3N  N36  C37   aromatic  1.368  0.020  1.368
 P3N  C1   N36   aromatic  1.289  0.020  1.289
 P3N  O39  N38   aromatic  1.371  0.020  1.371
 P3N  O39  C1    aromatic  1.324  0.020  1.324
 P3N  C2   C1    single    1.480  0.020  1.480
 P3N  C2   C3    single    1.549  0.020  1.549
 P3N  C2   H2    single    0.970  0.020  1.090
 P3N  C2   H2A   single    0.970  0.020  1.090
 P3N  C3   N4    single    1.435  0.020  1.435
 P3N  C3   H3    single    0.970  0.020  1.090
 P3N  N4   C33   single    1.341  0.020  1.341
 P3N  N4   HN4   single    0.860  0.020  1.020
 P3N  O34  C33   double    1.219  0.020  1.219
 P3N  C33  C31   single    1.487  0.020  1.487
 P3N  C31  N30   aromatic  1.302  0.020  1.302
 P3N  C31  C32   aromatic  1.412  0.020  1.412
 P3N  C32  H32   single    0.930  0.020  1.080
 P3N  C35  H35   single    0.970  0.020  1.090
 P3N  C35  H35A  single    0.970  0.020  1.090
 P3N  C35  H35B  single    0.970  0.020  1.090
 P3N  N30  O29   aromatic  1.350  0.020  1.350
 P3N  N8   HN8   single    0.860  0.020  1.020
 P3N  C9   C12   single    1.528  0.020  1.528
 P3N  C9   H9    single    0.970  0.020  1.090
 P3N  C9   H9A   single    0.970  0.020  1.090
 P3N  C12  H12   single    0.970  0.020  1.090
 P3N  C12  H12A  single    0.970  0.020  1.090
 P3N  C23  H23   single    0.930  0.020  1.080
 P3N  C25  H25   single    0.930  0.020  1.080
 P3N  C27  H27   single    0.930  0.020  1.080
 P3N  N11  HN11  single    0.860  0.020  1.020
 P3N  C19  C18   aromatic  1.390  0.020  1.390
 P3N  C18  H18   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
 P3N  H32   C32  C31   128.44  3.000
 P3N  H32   C32  C28   128.10  3.000
 P3N  C31   C32  C28   103.46  3.000
 P3N  O29   C28  C35   117.88  3.000
 P3N  C35   C28  C32   133.30  3.000
 P3N  O29   C28  C32   108.82  3.000
 P3N  H35B  C35  H35A  108.35  3.000
 P3N  H35B  C35  H35   108.37  3.000
 P3N  H35A  C35  H35   107.88  3.000
 P3N  H35B  C35  C28   109.64  3.000
 P3N  H35A  C35  C28   111.26  3.000
 P3N  H35   C35  C28   111.25  3.000
 P3N  N30   O29  C28   110.16  3.000
 P3N  C31   N30  O29   106.05  3.000
 P3N  C33   C31  N30   121.95  3.000
 P3N  N30   C31  C32   111.50  3.000
 P3N  C33   C31  C32   126.55  3.000
 P3N  N4    C33  O34   124.62  3.000
 P3N  O34   C33  C31   120.08  3.000
 P3N  N4    C33  C31   115.30  3.000
 P3N  N8    C5   O6    124.98  3.000
 P3N  O6    C5   C3    121.04  3.000
 P3N  N8    C5   C3    113.93  3.000
 P3N  H41B  C41  H41A  107.87  3.000
 P3N  H41B  C41  H41   107.92  3.000
 P3N  H41A  C41  H41   108.26  3.000
 P3N  H41B  C41  C40   109.83  3.000
 P3N  H41A  C41  C40   111.36  3.000
 P3N  H41   C41  C40   111.47  3.000
 P3N  H42B  C42  H42A  107.92  3.000
 P3N  H42B  C42  H42   108.02  3.000
 P3N  H42A  C42  H42   108.03  3.000
 P3N  H42B  C42  C40   111.41  3.000
 P3N  H42A  C42  C40   111.28  3.000
 P3N  H42   C42  C40   110.05  3.000
 P3N  H43B  C43  H43A  107.74  3.000
 P3N  H43B  C43  H43   107.71  3.000
 P3N  H43A  C43  H43   108.13  3.000
 P3N  H43B  C43  C40   109.63  3.000
 P3N  H43A  C43  C40   111.79  3.000
 P3N  H43   C43  C40   111.68  3.000
 P3N  N38   C37  N36   113.27  3.000
 P3N  N36   C37  C40   122.41  3.000
 P3N  N38   C37  C40   124.32  3.000
 P3N  C1    N36  C37   102.86  3.000
 P3N  O39   N38  C37   104.20  3.000
 P3N  C1    O39  N38   107.04  3.000
 P3N  C2    C1   O39   119.52  3.000
 P3N  C2    C1   N36   127.79  3.000
 P3N  O39   C1   N36   112.62  3.000
 P3N  H2A   C2   H2    108.15  3.000
 P3N  H2A   C2   C3    109.45  3.000
 P3N  H2    C2   C3    109.57  3.000
 P3N  H2A   C2   C1    108.17  3.000
 P3N  H2    C2   C1    110.43  3.000
 P3N  C3    C2   C1    111.00  3.000
 P3N  H3    C3   N4    109.02  3.000
 P3N  H3    C3   C2    109.07  3.000
 P3N  N4    C3   C2    112.08  3.000
 P3N  H3    C3   C5    110.02  3.000
 P3N  N4    C3   C5    108.99  3.000
 P3N  C2    C3   C5    107.65  3.000
 P3N  HN4   N4   C3    117.63  3.000
 P3N  HN4   N4   C33   119.49  3.000
 P3N  C3    N4   C33   122.68  3.000
 P3N  HN8   N8   C7    116.58  3.000
 P3N  HN8   N8   C5    118.61  3.000
 P3N  C7    N8   C5    124.54  3.000
 P3N  H7    C7   C9    109.17  3.000
 P3N  H7    C7   C10   110.23  3.000
 P3N  C9    C7   C10   109.12  3.000
 P3N  H7    C7   N8    107.75  3.000
 P3N  C9    C7   N8    111.39  3.000
 P3N  C10   C7   N8    109.16  3.000
 P3N  N11   C10  O14   124.52  3.000
 P3N  O14   C10  C7    120.97  3.000
 P3N  N11   C10  C7    114.47  3.000
 P3N  H9A   C9   H9    106.51  3.000
 P3N  H9A   C9   C12   109.51  3.000
 P3N  H9    C9   C12   110.03  3.000
 P3N  H9A   C9   C7    108.73  3.000
 P3N  H9    C9   C7    109.35  3.000
 P3N  C12   C9   C7    112.52  3.000
 P3N  H12A  C12  H12   106.78  3.000
 P3N  H12A  C12  C13   110.14  3.000
 P3N  H12   C12  C13   109.71  3.000
 P3N  H12A  C12  C9    109.13  3.000
 P3N  H12   C12  C9    109.59  3.000
 P3N  C13   C12  C9    111.38  3.000
 P3N  C27   C13  C23   118.46  3.000
 P3N  C27   C13  C12   120.89  3.000
 P3N  C23   C13  C12   120.62  3.000
 P3N  H23   C23  C24   119.58  3.000
 P3N  H23   C23  C13   119.54  3.000
 P3N  C24   C23  C13   120.88  3.000
 P3N  H27   C27  C26   119.65  3.000
 P3N  H27   C27  C13   119.46  3.000
 P3N  C26   C27  C13   120.88  3.000
 P3N  H24   C24  C25   120.06  3.000
 P3N  H24   C24  C23   119.81  3.000
 P3N  C25   C24  C23   120.13  3.000
 P3N  H26   C26  C25   120.13  3.000
 P3N  H26   C26  C27   119.74  3.000
 P3N  C25   C26  C27   120.13  3.000
 P3N  H25   C25  C26   120.30  3.000
 P3N  H25   C25  C24   120.18  3.000
 P3N  C26   C25  C24   119.51  3.000
 P3N  C21   C16  C17   118.33  3.000
 P3N  C21   C16  C15   120.77  3.000
 P3N  C17   C16  C15   120.89  3.000
 P3N  H17   C17  C18   119.43  3.000
 P3N  H17   C17  C16   119.68  3.000
 P3N  C18   C17  C16   120.89  3.000
 P3N  C20   C19  C22   120.51  3.000
 P3N  C22   C19  C18   121.58  3.000
 P3N  C20   C19  C18   117.91  3.000
 P3N  H21   C21  C20   119.47  3.000
 P3N  H21   C21  C16   119.85  3.000
 P3N  C20   C21  C16   120.69  3.000
 P3N  HN11  N11  C15   117.09  3.000
 P3N  HN11  N11  C10   118.39  3.000
 P3N  C15   N11  C10   124.22  3.000
 P3N  H18   C18  C19   119.68  3.000
 P3N  H18   C18  C17   119.32  3.000
 P3N  C19   C18  C17   121.00  3.000
 P3N  H22B  C22  H22A  107.79  3.000
 P3N  H22B  C22  H22   106.94  3.000
 P3N  H22A  C22  H22   107.79  3.000
 P3N  H22B  C22  C19   111.19  3.000
 P3N  H22A  C22  C19   111.64  3.000
 P3N  H22   C22  C19   111.29  3.000
 P3N  H20   C20  C21   119.37  3.000
 P3N  H20   C20  C19   119.45  3.000
 P3N  C21   C20  C19   121.18  3.000
 P3N  C37   C40  C43   110.83  3.000
 P3N  C43   C40  C42   110.10  3.000
 P3N  C37   C40  C42   107.68  3.000
 P3N  C43   C40  C41   110.02  3.000
 P3N  C42   C40  C41   109.75  3.000
 P3N  C37   C40  C41   108.42  3.000
 P3N  H15A  C15  H15   107.09  3.000
 P3N  H15A  C15  N11   108.06  3.000
 P3N  H15   C15  N11   108.17  3.000
 P3N  H15A  C15  C16   110.06  3.000
 P3N  H15   C15  C16   110.80  3.000
 P3N  N11   C15  C16   112.46  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
 P3N  CONST_01  N30   O29  C28  C32     0.00   0.0  0
 P3N  CONST_02  O29   N30  C31  C32     0.00   0.0  0
 P3N  CONST_03  N30   C31  C32  C28     0.00   0.0  0
 P3N  CONST_04  C31   N30  O29  C28     0.00   0.0  0
 P3N  CONST_05  C31   C32  C28  O29     0.00   0.0  0
 P3N  CONST_06  C1    O39  N38  C37     0.00   0.0  0
 P3N  CONST_07  O39   C1   N36  C37     0.00   0.0  0
 P3N  CONST_08  O39   N38  C37  N36     0.00   0.0  0
 P3N  CONST_09  N38   O39  C1   N36     0.00   0.0  0
 P3N  CONST_10  C1    N36  C37  N38     0.00   0.0  0
 P3N  CONST_11  C25   C24  C23  C13     0.00   0.0  0
 P3N  CONST_12  C25   C26  C27  C13     0.00   0.0  0
 P3N  CONST_13  C26   C27  C13  C23     0.00   0.0  0
 P3N  CONST_14  C26   C25  C24  C23     0.00   0.0  0
 P3N  CONST_15  C24   C23  C13  C27     0.00   0.0  0
 P3N  CONST_16  C24   C25  C26  C27     0.00   0.0  0
 P3N  CONST_17  C19   C18  C17  C16     0.00   0.0  0
 P3N  CONST_18  C19   C20  C21  C16     0.00   0.0  0
 P3N  CONST_19  C20   C21  C16  C17     0.00   0.0  0
 P3N  CONST_20  C20   C19  C18  C17     0.00   0.0  0
 P3N  CONST_21  C18   C19  C20  C21     0.00   0.0  0
 P3N  CONST_22  C18   C17  C16  C21     0.00   0.0  0
 P3N  CONST_23  C33   C31  C32  C28   180.00   0.0  0
 P3N  CONST_24  C31   C32  C28  C35   180.00   0.0  0
 P3N  CONST_25  N30   O29  C28  C35   180.00   0.0  0
 P3N  CONST_26  C33   C31  N30  O29   180.00   0.0  0
 P3N  CONST_27  O39   N38  C37  C40   180.00   0.0  0
 P3N  CONST_28  C1    N36  C37  C40   180.00   0.0  0
 P3N  CONST_29  C2    C1   N36  C37   180.00   0.0  0
 P3N  CONST_30  C2    C1   O39  N38   180.00   0.0  0
 P3N  CONST_31  C24   C23  C13  C12   180.00   0.0  0
 P3N  CONST_32  C26   C27  C13  C12   180.00   0.0  0
 P3N  CONST_33  C18   C17  C16  C15   180.00   0.0  0
 P3N  CONST_34  C20   C21  C16  C15   180.00   0.0  0
 P3N  CONST_35  C22   C19  C18  C17   180.00   0.0  0
 P3N  CONST_36  C22   C19  C20  C21   180.00   0.0  0
 P3N  CONST_37  H32   C32  C28  O29   180.00   0.0  0
 P3N  CONST_38  H24   C24  C23  C13   180.00   0.0  0
 P3N  CONST_39  H26   C26  C27  C13   180.00   0.0  0
 P3N  CONST_40  H27   C27  C13  C23   180.00   0.0  0
 P3N  CONST_41  H25   C25  C24  C23   180.00   0.0  0
 P3N  CONST_42  H23   C23  C13  C27   180.00   0.0  0
 P3N  CONST_43  H18   C18  C17  C16   180.00   0.0  0
 P3N  CONST_44  H20   C20  C21  C16   180.00   0.0  0
 P3N  CONST_45  H21   C21  C16  C17   180.00   0.0  0
 P3N  CONST_46  H17   C17  C18  C19   180.00   0.0  0
 P3N  CONST_47  C3    N4   C33  C31   180.00   0.0  0
 P3N  CONST_48  HN4   N4   C33  C31     0.00   0.0  0
 P3N  CONST_49  C3    N4   C33  O34     0.00   0.0  0
 P3N  CONST_50  C7    N8   C5   C3    180.00   0.0  0
 P3N  CONST_51  C7    N8   C5   O6      0.00   0.0  0
 P3N  CONST_52  C15   N11  C10  C7    180.00   0.0  0
 P3N  CONST_53  C15   N11  C10  O14     0.00   0.0  0
 P3N  CONST_54  HN8   N8   C5   C3      0.00   0.0  0
 P3N  CONST_55  HN11  N11  C10  C7      0.00   0.0  0
 P3N  Var_01    N4    C33  C31  C32  -175.34  30.0  2
 P3N  Var_02    N38   C37  C40  C41  -125.00  30.0  1
 P3N  Var_03    C3    C2   C1   N36    90.19  30.0  2
 P3N  Var_04    C23   C13  C12  C9    -86.08  30.0  2
 P3N  Var_05    N11   C15  C16  C17  -108.62  30.0  3
 P3N  Var_06    H35   C35  C28  C32   120.99  30.0  2
 P3N  Var_07    H22   C22  C19  C18  -122.72  30.0  2
 P3N  Var_08    C13   C12  C9   C7    179.40  30.0  3
 P3N  Var_09    C16   C15  N11  C10   -97.37  30.0  1
 P3N  Var_10    H41   C41  C40  C37   -59.57  30.0  3
 P3N  Var_11    H42   C42  C40  C37   177.13  30.0  3
 P3N  Var_12    H43   C43  C40  C37   -60.44  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
 P3N  chir_01  C3  C5  C2   N4  positiv
 P3N  chir_02  C7  N8  C10  C9  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
 P3N  plan-1  C32   0.020
 P3N  plan-1  C28   0.020
 P3N  plan-1  C35   0.020
 P3N  plan-1  O29   0.020
 P3N  plan-1  N30   0.020
 P3N  plan-1  C31   0.020
 P3N  plan-1  C33   0.020
 P3N  plan-1  H32   0.020
 P3N  plan-2  C37   0.020
 P3N  plan-2  N36   0.020
 P3N  plan-2  N38   0.020
 P3N  plan-2  O39   0.020
 P3N  plan-2  C1    0.020
 P3N  plan-2  C2    0.020
 P3N  plan-2  C40   0.020
 P3N  plan-3  C12   0.020
 P3N  plan-3  C13   0.020
 P3N  plan-3  C23   0.020
 P3N  plan-3  C27   0.020
 P3N  plan-3  C24   0.020
 P3N  plan-3  C26   0.020
 P3N  plan-3  C25   0.020
 P3N  plan-3  H23   0.020
 P3N  plan-3  H27   0.020
 P3N  plan-3  H24   0.020
 P3N  plan-3  H26   0.020
 P3N  plan-3  H25   0.020
 P3N  plan-4  C16   0.020
 P3N  plan-4  C17   0.020
 P3N  plan-4  C19   0.020
 P3N  plan-4  C21   0.020
 P3N  plan-4  C18   0.020
 P3N  plan-4  C22   0.020
 P3N  plan-4  C20   0.020
 P3N  plan-4  H17   0.020
 P3N  plan-4  H21   0.020
 P3N  plan-4  H18   0.020
 P3N  plan-4  H20   0.020
 P3N  plan-4  C15   0.020
 P3N  plan-5  C31   0.020
 P3N  plan-5  C33   0.020
 P3N  plan-5  O34   0.020
 P3N  plan-5  C3    0.020
 P3N  plan-5  N4    0.020
 P3N  plan-5  HN4   0.020
 P3N  plan-6  C5    0.020
 P3N  plan-6  C3    0.020
 P3N  plan-6  N8    0.020
 P3N  plan-6  C7    0.020
 P3N  plan-6  HN8   0.020
 P3N  plan-6  O6    0.020
 P3N  plan-7  C7    0.020
 P3N  plan-7  C10   0.020
 P3N  plan-7  O14   0.020
 P3N  plan-7  N11   0.020
 P3N  plan-7  HN11  0.020
 P3N  plan-7  C15   0.020

