# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Apr  7 02:25:29 2020
#   Inital geometry file: a 195 line input string
#   Ligand name: benzyl {(1S)-5-amino-1-[(S)-hydroxy(5-{[4-(4-phenylbutanoyl)piperazin-1-yl]methyl}-1,2,4-oxadiazol-3-yl)methyl]pentyl}carbamate
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: NCCCC[C@H](NC(=O)OCc1ccccc1)[C@H](O)c2noc(CN3CCN(CC3)C(=O)CCCc4ccccc4)n2
#
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
 5AM  5AM  'benzyl {(1S)-5-amino-1-[(S)-hydroxy(5-{[4-(4-phenylbutanoyl)piperazin-1-yl]methyl}-1,2,4-oxadiazol-3-yl)methyl]pentyl}carbamate'  ligand  84  42  .  2021-08-04  2021-08-04  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_5AM
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
 5AM  C1    C  CH2   0  -0.239   -6.9288   0.6248  -1.8826
 5AM  C3    C  C     0   0.759   -4.9839  -0.2601  -0.8707
 5AM  C7    C  CR5   0   0.268   -2.2970  -3.3078   1.1673
 5AM  C8    C  CR6   0   0.075   -8.0662   1.5116  -1.4756
 5AM  C9    C  CR16  0  -0.295   -9.2551   0.9648  -1.0032
 5AM  C10   C  CR16  0  -0.242  -10.2974   1.7873  -0.5958
 5AM  C11   C  CR16  0  -0.261  -10.1568   3.1672  -0.6545
 5AM  C12   C  CR16  0  -0.242   -8.9725   3.7216  -1.1246
 5AM  C13   C  CR16  0  -0.285   -7.9342   2.8966  -1.5326
 5AM  C15   C  CH2   0  -0.465   -2.0331  -0.3099   1.2791
 5AM  C16   C  CH2   0  -0.419   -1.2350   0.6799   0.4387
 5AM  C22   C  CR5   0   0.507   -0.4608  -4.1603   0.7270
 5AM  N23   N  N     0  -0.431   -1.3281  -3.3574   0.2096
 5AM  N26   N  NT    0  -0.426    1.5067  -3.3748  -0.3961
 5AM  C27   C  CH2   0  -0.286    1.8447  -2.3691   0.5937
 5AM  N29   N  NT    0  -0.467    3.5065  -1.4324  -0.9247
 5AM  C30   C  CH2   0  -0.306    3.2366  -2.4934  -1.8774
 5AM  C31   C  CH2   0  -0.289    2.6805  -3.7215  -1.1766
 5AM  C32   C  C     0   0.576    4.6706  -0.7418  -0.9506
 5AM  C33   C  CH2   0  -0.629    4.8316   0.3743   0.0628
 5AM  C35   C  CH2   0  -0.401    6.1061   1.1816  -0.1215
 5AM  O2    O  O2    0  -0.481   -6.0523   0.5351  -0.7529
 5AM  N4    N  NH1   0  -0.659   -4.2356  -0.2190   0.2478
 5AM  C5    C  CH1   0  -0.099   -3.0797  -1.0591   0.4518
 5AM  O14   O  O     0  -0.520   -4.7310  -0.9153  -1.8618
 5AM  C17   C  CH2   0  -0.443   -0.0660   1.2949   1.1963
 5AM  C18   C  CH2   0  -0.274    0.7976   2.1837   0.3155
 5AM  N19   N  NH2   0  -0.791    2.0160   2.5850   1.0031
 5AM  N20   N  N     0  -0.143   -2.0534  -4.0536   2.1992
 5AM  O21   O  O     0  -0.323   -0.8395  -4.6195   1.9096
 5AM  O24   O  OH1   0  -0.646   -4.1667  -2.2903   2.2832
 5AM  C25   C  CH2   0  -0.380    0.8770  -4.5367   0.1861
 5AM  C28   C  CH2   0  -0.321    2.3678  -1.1194  -0.0873
 5AM  O34   O  O     0  -0.504    5.5627  -1.0118  -1.7444
 5AM  C36   C  CH2   0  -0.512    6.1962   2.3005   0.9189
 5AM  C37   C  CR6   0   0.140    7.4259   3.1438   0.7351
 5AM  C38   C  CR16  0  -0.312    8.6347   2.7814   1.3267
 5AM  C39   C  CR16  0  -0.315    7.3961   4.2829  -0.0665
 5AM  C40   C  CR16  0  -0.240    9.7827   3.5361   1.1251
 5AM  C41   C  CR16  0  -0.240    8.5413   5.0414  -0.2719
 5AM  C42   C  CR16  0  -0.275    9.7399   4.6698   0.3234
 5AM  C6    C  CH1   0  -0.050   -3.4968  -2.4134   1.0626
 5AM  H11A  H  HCH2  0   0.247   -6.3936   1.0448  -2.7371
 5AM  H12A  H  HCH2  0   0.249   -7.2906  -0.3666  -2.1619
 5AM  H9    H  HCR6  0   0.255   -9.3708  -0.1117  -0.9565
 5AM  H10   H  HCR6  0   0.259  -11.2183   1.3503  -0.2323
 5AM  H11   H  HCR6  0   0.259  -10.9690   3.8089  -0.3380
 5AM  H12   H  HCR6  0   0.258   -8.8590   4.7967  -1.1760
 5AM  H13   H  HCR6  0   0.255   -7.0149   3.3339  -1.9038
 5AM  H151  H  HCH2  0   0.243   -1.3339  -1.0228   1.7256
 5AM  H152  H  HCH2  0   0.242   -2.5074   0.2047   2.1215
 5AM  H161  H  HCH2  0   0.229   -1.8920   1.4666   0.0568
 5AM  H162  H  HCH2  0   0.217   -0.8474   0.1519  -0.4397
 5AM  H271  H  HCH2  0   0.250    0.9542  -2.0866   1.1591
 5AM  H272  H  HCH2  0   0.216    2.5872  -2.7400   1.3191
 5AM  H301  H  HCH2  0   0.266    4.1522  -2.7570  -2.3993
 5AM  H302  H  HCH2  0   0.239    2.5158  -2.1396  -2.6229
 5AM  H311  H  HCH2  0   0.210    3.4687  -4.1737  -0.5528
 5AM  H312  H  HCH2  0   0.253    2.4035  -4.4579  -1.9340
 5AM  H331  H  HCH2  0   0.277    3.9687   1.0454   0.0288
 5AM  H332  H  HCH2  0   0.266    4.8142  -0.0614   1.0681
 5AM  H351  H  HCH2  0   0.231    6.9848   0.5385  -0.0376
 5AM  H352  H  HCH2  0   0.230    6.1333   1.6185  -1.1227
 5AM  HN4   H  HNH1  0   0.398   -4.5932   0.2897   1.0419
 5AM  H5    H  HCH1  0   0.265   -2.6493  -1.2760  -0.5269
 5AM  H171  H  HCH2  0   0.215    0.5578   0.4967   1.6113
 5AM  H172  H  HCH2  0   0.225   -0.4351   1.8684   2.0535
 5AM  H181  H  HCH2  0   0.197    0.1939   3.0314  -0.0400
 5AM  H182  H  HCH2  0   0.211    1.0873   1.6220  -0.5771
 5AM  H191  H  HNH2  0   0.348    2.5711   3.1713   0.3935
 5AM  H192  H  HNH2  0   0.339    1.7810   3.1662   1.7991
 5AM  HO24  H  HOH1  0   0.454   -3.5551  -1.9722   2.9567
 5AM  H251  H  HCH2  0   0.253    1.4700  -5.0080   0.9835
 5AM  H252  H  HCH2  0   0.298    0.7357  -5.2930  -0.5916
 5AM  H281  H  HCH2  0   0.277    2.6181  -0.3808   0.6697
 5AM  H282  H  HCH2  0   0.239    1.5676  -0.6931  -0.7047
 5AM  H361  H  HCH2  0   0.238    5.3037   2.9286   0.8516
 5AM  H362  H  HCH2  0   0.239    6.1922   1.8616   1.9207
 5AM  H38   H  HCR6  0   0.245    8.6755   1.9003   1.9571
 5AM  H39   H  HCR6  0   0.245    6.4639   4.5835  -0.5315
 5AM  H40   H  HCR6  0   0.252   10.7110   3.2413   1.5982
 5AM  H41   H  HCR6  0   0.252    8.4965   5.9257  -0.8950
 5AM  H42   H  HCR6  0   0.252   10.6329   5.2611   0.1672
 5AM  H6    H  HCH1  0   0.289   -4.2042  -2.8816   0.3693

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
 5AM  C1   C8    single    1.499  0.020  1.499
 5AM  C1   O2    single    1.433  0.020  1.433
 5AM  C1   H11A  single    0.970  0.020  1.090
 5AM  C1   H12A  single    0.970  0.020  1.090
 5AM  C3   O2    single    1.337  0.020  1.337
 5AM  C3   N4    single    1.346  0.020  1.346
 5AM  C3   O14   double    1.215  0.020  1.215
 5AM  C7   N23   aromatic  1.363  0.020  1.363
 5AM  C7   N20   aromatic  1.296  0.020  1.296
 5AM  C7   C6    single    1.500  0.020  1.500
 5AM  C8   C9    aromatic  1.391  0.020  1.391
 5AM  C8   C13   aromatic  1.392  0.020  1.392
 5AM  C9   C10   aromatic  1.389  0.020  1.389
 5AM  C9   H9    single    0.930  0.020  1.080
 5AM  C10  C11   aromatic  1.388  0.020  1.388
 5AM  C10  H10   single    0.930  0.020  1.080
 5AM  C11  C12   aromatic  1.390  0.020  1.390
 5AM  C11  H11   single    0.930  0.020  1.080
 5AM  C12  C13   aromatic  1.388  0.020  1.388
 5AM  C12  H12   single    0.930  0.020  1.080
 5AM  C13  H13   single    0.930  0.020  1.080
 5AM  C15  C16   single    1.524  0.020  1.524
 5AM  C15  C5    single    1.530  0.020  1.530
 5AM  C15  H151  single    0.970  0.020  1.090
 5AM  C15  H152  single    0.970  0.020  1.090
 5AM  C16  C17   single    1.523  0.020  1.523
 5AM  C16  H161  single    0.970  0.020  1.090
 5AM  C16  H162  single    0.970  0.020  1.090
 5AM  C22  N23   aromatic  1.290  0.020  1.290
 5AM  C22  O21   aromatic  1.324  0.020  1.324
 5AM  C22  C25   single    1.491  0.020  1.491
 5AM  N26  C27   single    1.451  0.020  1.451
 5AM  N26  C31   single    1.452  0.020  1.452
 5AM  N26  C25   single    1.444  0.020  1.444
 5AM  C27  C28   single    1.516  0.020  1.516
 5AM  C27  H271  single    0.970  0.020  1.090
 5AM  C27  H272  single    0.970  0.020  1.090
 5AM  N29  C30   single    1.451  0.020  1.451
 5AM  N29  C32   single    1.354  0.020  1.354
 5AM  N29  C28   single    1.448  0.020  1.448
 5AM  C30  C31   single    1.519  0.020  1.519
 5AM  C30  H301  single    0.970  0.020  1.090
 5AM  C30  H302  single    0.970  0.020  1.090
 5AM  C31  H311  single    0.970  0.020  1.090
 5AM  C31  H312  single    0.970  0.020  1.090
 5AM  C32  C33   single    1.516  0.020  1.516
 5AM  C32  O34   double    1.224  0.020  1.224
 5AM  C33  C35   single    1.520  0.020  1.520
 5AM  C33  H331  single    0.970  0.020  1.090
 5AM  C33  H332  single    0.970  0.020  1.090
 5AM  C35  C36   single    1.530  0.020  1.530
 5AM  C35  H351  single    0.970  0.020  1.090
 5AM  C35  H352  single    0.970  0.020  1.090
 5AM  N4   C5    single    1.443  0.020  1.443
 5AM  N4   HN4   single    0.860  0.020  1.020
 5AM  C5   C6    single    1.543  0.020  1.543
 5AM  C5   H5    single    0.970  0.020  1.090
 5AM  C17  C18   single    1.520  0.020  1.520
 5AM  C17  H171  single    0.970  0.020  1.090
 5AM  C17  H172  single    0.970  0.020  1.090
 5AM  C18  N19   single    1.455  0.020  1.455
 5AM  C18  H181  single    0.970  0.020  1.090
 5AM  C18  H182  single    0.970  0.020  1.090
 5AM  N19  H191  single    0.890  0.020  1.040
 5AM  N19  H192  single    0.890  0.020  1.040
 5AM  N20  O21   aromatic  1.370  0.020  1.370
 5AM  O24  C6    single    1.398  0.020  1.398
 5AM  O24  HO24  single    0.850  0.020  0.980
 5AM  C25  H251  single    0.970  0.020  1.090
 5AM  C25  H252  single    0.970  0.020  1.090
 5AM  C28  H281  single    0.970  0.020  1.090
 5AM  C28  H282  single    0.970  0.020  1.090
 5AM  C36  C37   single    1.502  0.020  1.502
 5AM  C36  H361  single    0.970  0.020  1.090
 5AM  C36  H362  single    0.970  0.020  1.090
 5AM  C37  C38   aromatic  1.394  0.020  1.394
 5AM  C37  C39   aromatic  1.393  0.020  1.393
 5AM  C38  C40   aromatic  1.389  0.020  1.389
 5AM  C38  H38   single    0.930  0.020  1.080
 5AM  C39  C41   aromatic  1.389  0.020  1.389
 5AM  C39  H39   single    0.930  0.020  1.080
 5AM  C40  C42   aromatic  1.389  0.020  1.389
 5AM  C40  H40   single    0.930  0.020  1.080
 5AM  C41  C42   aromatic  1.389  0.020  1.389
 5AM  C41  H41   single    0.930  0.020  1.080
 5AM  C42  H42   single    0.930  0.020  1.080
 5AM  C6   H6    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
 5AM  H12A  C1   H11A  108.15  3.000
 5AM  H12A  C1   O2    110.34  3.000
 5AM  H11A  C1   O2    109.95  3.000
 5AM  H12A  C1   C8    110.81  3.000
 5AM  H11A  C1   C8    110.91  3.000
 5AM  O2    C1   C8    106.69  3.000
 5AM  O14   C3   N4    125.35  3.000
 5AM  O14   C3   O2    123.99  3.000
 5AM  N4    C3   O2    110.65  3.000
 5AM  C6    C7   N20   123.29  3.000
 5AM  C6    C7   N23   122.76  3.000
 5AM  N20   C7   N23   113.87  3.000
 5AM  C13   C8   C9    119.07  3.000
 5AM  C13   C8   C1    120.36  3.000
 5AM  C9    C8   C1    120.55  3.000
 5AM  H9    C9   C10   119.70  3.000
 5AM  H9    C9   C8    119.75  3.000
 5AM  C10   C9   C8    120.55  3.000
 5AM  H10   C10  C11   120.11  3.000
 5AM  H10   C10  C9    119.87  3.000
 5AM  C11   C10  C9    120.01  3.000
 5AM  H11   C11  C12   120.12  3.000
 5AM  H11   C11  C10   120.07  3.000
 5AM  C12   C11  C10   119.81  3.000
 5AM  H12   C12  C13   119.88  3.000
 5AM  H12   C12  C11   120.11  3.000
 5AM  C13   C12  C11   120.01  3.000
 5AM  H13   C13  C12   119.71  3.000
 5AM  H13   C13  C8    119.73  3.000
 5AM  C12   C13  C8    120.55  3.000
 5AM  H152  C15  H151  105.61  3.000
 5AM  H152  C15  C5    110.47  3.000
 5AM  H151  C15  C5    109.81  3.000
 5AM  H152  C15  C16   110.23  3.000
 5AM  H151  C15  C16   108.28  3.000
 5AM  C5    C15  C16   112.21  3.000
 5AM  H162  C16  H161  106.21  3.000
 5AM  H162  C16  C17   108.78  3.000
 5AM  H161  C16  C17   110.14  3.000
 5AM  H162  C16  C15   108.32  3.000
 5AM  H161  C16  C15   110.18  3.000
 5AM  C17   C16  C15   112.95  3.000
 5AM  C25   C22  O21   119.54  3.000
 5AM  C25   C22  N23   127.93  3.000
 5AM  O21   C22  N23   112.45  3.000
 5AM  C22   N23  C7    102.64  3.000
 5AM  C25   N26  C31   112.16  3.000
 5AM  C25   N26  C27   112.59  3.000
 5AM  C31   N26  C27   110.12  3.000
 5AM  H272  C27  H271  107.19  3.000
 5AM  H272  C27  C28   109.91  3.000
 5AM  H271  C27  C28   107.50  3.000
 5AM  H272  C27  N26   111.88  3.000
 5AM  H271  C27  N26   110.03  3.000
 5AM  C28   C27  N26   110.19  3.000
 5AM  C28   N29  C32   125.25  3.000
 5AM  C28   N29  C30   113.05  3.000
 5AM  C32   N29  C30   121.35  3.000
 5AM  H302  C30  H301  107.81  3.000
 5AM  H302  C30  C31   109.52  3.000
 5AM  H301  C30  C31   109.50  3.000
 5AM  H302  C30  N29   109.45  3.000
 5AM  H301  C30  N29   109.63  3.000
 5AM  C31   C30  N29   110.87  3.000
 5AM  H312  C31  H311  107.30  3.000
 5AM  H312  C31  C30   108.54  3.000
 5AM  H311  C31  C30   109.33  3.000
 5AM  H312  C31  N26   109.19  3.000
 5AM  H311  C31  N26   111.84  3.000
 5AM  C30   C31  N26   110.54  3.000
 5AM  O34   C32  C33   121.22  3.000
 5AM  O34   C32  N29   121.77  3.000
 5AM  C33   C32  N29   117.01  3.000
 5AM  H332  C33  H331  105.07  3.000
 5AM  H332  C33  C35   109.62  3.000
 5AM  H331  C33  C35   109.39  3.000
 5AM  H332  C33  C32   108.59  3.000
 5AM  H331  C33  C32   110.31  3.000
 5AM  C35   C33  C32   113.52  3.000
 5AM  H352  C35  H351  106.61  3.000
 5AM  H352  C35  C36   109.21  3.000
 5AM  H351  C35  C36   109.33  3.000
 5AM  H352  C35  C33   110.14  3.000
 5AM  H351  C35  C33   110.64  3.000
 5AM  C36   C35  C33   110.81  3.000
 5AM  C3    O2   C1    117.17  3.000
 5AM  HN4   N4   C5    117.78  3.000
 5AM  HN4   N4   C3    118.20  3.000
 5AM  C5    N4   C3    123.00  3.000
 5AM  H5    C5   C6    106.69  3.000
 5AM  H5    C5   N4    107.75  3.000
 5AM  C6    C5   N4    110.51  3.000
 5AM  H5    C5   C15   108.21  3.000
 5AM  C6    C5   C15   113.62  3.000
 5AM  N4    C5   C15   109.83  3.000
 5AM  H172  C17  H171  106.08  3.000
 5AM  H172  C17  C18   109.79  3.000
 5AM  H171  C17  C18   108.79  3.000
 5AM  H172  C17  C16   110.01  3.000
 5AM  H171  C17  C16   109.37  3.000
 5AM  C18   C17  C16   112.58  3.000
 5AM  H182  C18  H181  106.11  3.000
 5AM  H182  C18  N19   107.78  3.000
 5AM  H181  C18  N19   113.57  3.000
 5AM  H182  C18  C17   108.84  3.000
 5AM  H181  C18  C17   109.03  3.000
 5AM  N19   C18  C17   111.29  3.000
 5AM  H192  N19  H191  105.56  3.000
 5AM  H192  N19  C18   109.57  3.000
 5AM  H191  N19  C18   109.54  3.000
 5AM  O21   N20  C7    103.64  3.000
 5AM  N20   O21  C22   107.39  3.000
 5AM  HO24  O24  C6    109.58  3.000
 5AM  H252  C25  H251  106.79  3.000
 5AM  H252  C25  N26   109.02  3.000
 5AM  H251  C25  N26   113.70  3.000
 5AM  H252  C25  C22   108.45  3.000
 5AM  H251  C25  C22   109.20  3.000
 5AM  N26   C25  C22   109.53  3.000
 5AM  H282  C28  H281  107.21  3.000
 5AM  H282  C28  N29   109.40  3.000
 5AM  H281  C28  N29   111.63  3.000
 5AM  H282  C28  C27   108.75  3.000
 5AM  H281  C28  C27   109.07  3.000
 5AM  N29   C28  C27   110.67  3.000
 5AM  H362  C36  H361  106.49  3.000
 5AM  H362  C36  C37   109.89  3.000
 5AM  H361  C36  C37   109.76  3.000
 5AM  H362  C36  C35   109.21  3.000
 5AM  H361  C36  C35   109.27  3.000
 5AM  C37   C36  C35   112.05  3.000
 5AM  C39   C37  C38   118.38  3.000
 5AM  C39   C37  C36   120.78  3.000
 5AM  C38   C37  C36   120.80  3.000
 5AM  H38   C38  C40   119.67  3.000
 5AM  H38   C38  C37   119.39  3.000
 5AM  C40   C38  C37   120.94  3.000
 5AM  H39   C39  C41   119.61  3.000
 5AM  H39   C39  C37   119.46  3.000
 5AM  C41   C39  C37   120.93  3.000
 5AM  H40   C40  C42   120.05  3.000
 5AM  H40   C40  C38   119.83  3.000
 5AM  C42   C40  C38   120.12  3.000
 5AM  H41   C41  C42   120.06  3.000
 5AM  H41   C41  C39   119.81  3.000
 5AM  C42   C41  C39   120.13  3.000
 5AM  H42   C42  C41   120.26  3.000
 5AM  H42   C42  C40   120.24  3.000
 5AM  C41   C42  C40   119.49  3.000
 5AM  H6    C6   O24   106.31  3.000
 5AM  H6    C6   C5    107.40  3.000
 5AM  O24   C6   C5    113.45  3.000
 5AM  H6    C6   C7    107.80  3.000
 5AM  O24   C6   C7    112.02  3.000
 5AM  C5    C6   C7    109.56  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
 5AM  CONST_01  O21   C22  N23  C7      0.00   0.0  0
 5AM  CONST_02  C22   O21  N20  C7      0.00   0.0  0
 5AM  CONST_03  C11   C10  C9   C8      0.00   0.0  0
 5AM  CONST_04  C11   C12  C13  C8      0.00   0.0  0
 5AM  CONST_05  C12   C13  C8   C9      0.00   0.0  0
 5AM  CONST_06  C12   C11  C10  C9      0.00   0.0  0
 5AM  CONST_07  C13   C8   C9   C10     0.00   0.0  0
 5AM  CONST_08  C13   C12  C11  C10     0.00   0.0  0
 5AM  CONST_09  N20   C7   N23  C22     0.00   0.0  0
 5AM  CONST_10  O21   N20  C7   N23     0.00   0.0  0
 5AM  CONST_11  N20   O21  C22  N23     0.00   0.0  0
 5AM  CONST_12  C42   C40  C38  C37     0.00   0.0  0
 5AM  CONST_13  C42   C41  C39  C37     0.00   0.0  0
 5AM  CONST_14  C41   C39  C37  C38     0.00   0.0  0
 5AM  CONST_15  C41   C42  C40  C38     0.00   0.0  0
 5AM  CONST_16  C40   C38  C37  C39     0.00   0.0  0
 5AM  CONST_17  C40   C42  C41  C39     0.00   0.0  0
 5AM  CONST_18  C10   C9   C8   C1    180.00   0.0  0
 5AM  CONST_19  C12   C13  C8   C1    180.00   0.0  0
 5AM  CONST_20  C25   C22  N23  C7    180.00   0.0  0
 5AM  CONST_21  C6    C7   N23  C22   180.00   0.0  0
 5AM  CONST_22  C25   C22  O21  N20   180.00   0.0  0
 5AM  CONST_23  C6    C7   N20  O21   180.00   0.0  0
 5AM  CONST_24  C40   C38  C37  C36   180.00   0.0  0
 5AM  CONST_25  C41   C39  C37  C36   180.00   0.0  0
 5AM  CONST_26  H10   C10  C9   C8    180.00   0.0  0
 5AM  CONST_27  H12   C12  C13  C8    180.00   0.0  0
 5AM  CONST_28  H13   C13  C8   C9    180.00   0.0  0
 5AM  CONST_29  H11   C11  C10  C9    180.00   0.0  0
 5AM  CONST_30  H9    C9   C10  C11   180.00   0.0  0
 5AM  CONST_31  H40   C40  C38  C37   180.00   0.0  0
 5AM  CONST_32  H41   C41  C39  C37   180.00   0.0  0
 5AM  CONST_33  H39   C39  C37  C38   180.00   0.0  0
 5AM  CONST_34  H42   C42  C40  C38   180.00   0.0  0
 5AM  CONST_35  H38   C38  C37  C39   180.00   0.0  0
 5AM  CONST_36  C33   C32  N29  C30   180.00   0.0  0
 5AM  CONST_37  O34   C32  N29  C30     0.00   0.0  0
 5AM  CONST_38  C28   N29  C32  C33     0.00   0.0  0
 5AM  CONST_39  O34   C32  N29  C28   180.00   0.0  0
 5AM  Var_01    N29   C28  C27  N26   -56.62  30.0  1
 5AM  Var_02    N29   C30  C31  N26    54.98  30.0  1
 5AM  Var_03    C30   C31  N26  C27   -59.10  30.0  1
 5AM  Var_04    C30   N29  C28  C27    53.67  30.0  1
 5AM  Var_05    C28   C27  N26  C31    59.87  30.0  1
 5AM  Var_06    C28   N29  C30  C31   -52.84  30.0  1
 5AM  Var_07    C27   N26  C25  C22    66.87  30.0  2
 5AM  Var_08    N26   C25  C22  N23    39.37  30.0  2
 5AM  Var_09    O2    C1   C8   C9    -95.87  30.0  2
 5AM  Var_10    C38   C37  C36  C35   -86.92  30.0  2
 5AM  Var_11    C8    C1   O2   C3    177.27  30.0  1
 5AM  Var_12    C35   C33  C32  N29  -174.47  30.0  3
 5AM  Var_13    C37   C36  C35  C33  -178.21  30.0  3
 5AM  Var_14    N4    C3   O2   C1    178.35  30.0  1
 5AM  Var_15    C18   C17  C16  C15   174.83  30.0  3
 5AM  Var_16    N19   C18  C17  C16  -170.96  30.0  3
 5AM  Var_17    C36   C35  C33  C32   179.21  30.0  3
 5AM  Var_18    C5    N4   C3   O2    174.77  30.0  2
 5AM  Var_19    C17   C16  C15  C5   -172.13  30.0  3
 5AM  Var_20    H191  N19  C18  C17   179.80  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
 5AM  chir_01  C5  C15  N4  C6  positiv
 5AM  chir_02  C6  O24  C5  C7  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
 5AM  plan-1  C7   0.020
 5AM  plan-1  C22  0.020
 5AM  plan-1  N23  0.020
 5AM  plan-1  N20  0.020
 5AM  plan-1  O21  0.020
 5AM  plan-1  C25  0.020
 5AM  plan-1  C6   0.020
 5AM  plan-2  C1   0.020
 5AM  plan-2  C8   0.020
 5AM  plan-2  C9   0.020
 5AM  plan-2  C10  0.020
 5AM  plan-2  C11  0.020
 5AM  plan-2  C12  0.020
 5AM  plan-2  C13  0.020
 5AM  plan-2  H9   0.020
 5AM  plan-2  H10  0.020
 5AM  plan-2  H11  0.020
 5AM  plan-2  H12  0.020
 5AM  plan-2  H13  0.020
 5AM  plan-3  C36  0.020
 5AM  plan-3  C37  0.020
 5AM  plan-3  C38  0.020
 5AM  plan-3  C39  0.020
 5AM  plan-3  C40  0.020
 5AM  plan-3  C41  0.020
 5AM  plan-3  C42  0.020
 5AM  plan-3  H38  0.020
 5AM  plan-3  H39  0.020
 5AM  plan-3  H40  0.020
 5AM  plan-3  H41  0.020
 5AM  plan-3  H42  0.020
 5AM  plan-4  N29  0.020
 5AM  plan-4  C30  0.020
 5AM  plan-4  C32  0.020
 5AM  plan-4  C33  0.020
 5AM  plan-4  C28  0.020
 5AM  plan-4  O34  0.020
 5AM  plan-5  C3   0.020
 5AM  plan-5  O2   0.020
 5AM  plan-5  N4   0.020
 5AM  plan-5  O14  0.020

