# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Mar 10 04:43:09 2022
#   Inital geometry file: a 205 line input string
#   Ligand name: 1-{3-[(R)-{(1R)-1-[(glycyl-L-prolyl)amino]-2-phenylethyl}(hydroxy)phosphoryl]propanoyl}-L-prolyl-D-norleucine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCCC[C@@H](NC(=O)[C@@H]1CCCN1C(=O)CC[P](O)(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]3CCCN3C(=O)CN)C(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
 3A2  3A2  1-{3-[(R)-{(1R)-1-[(glycyl-L-prolyl)amino]-2-phenylethyl}(hydroxy)phosphoryl]propanoyl}-L-prolyl-D-norleucine  peptide  85  43  .  2022-03-10  2022-03-10
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_3A2
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
 3A2  N1    N  NH2    0  -0.792  15.5483  41.6617  31.5293
 3A2  C2    C  CH2    0  -0.430  14.4085  41.2955  30.7038
 3A2  C3    C  C      0   0.524  14.8089  40.2333  29.6884
 3A2  O4    O  O      0  -0.497  14.3796  39.0887  29.7734
 3A2  N5    N  NR5    0  -0.441  15.6790  40.5889  28.7263
 3A2  C6    C  CR15   0  -0.227  16.1509  41.9333  28.4751
 3A2  C10   C  C      0   0.539  15.0463  42.8054  27.8811
 3A2  O11   O  O      0  -0.485  14.0825  42.3229  27.3040
 3A2  C7    C  CH2    0  -0.457  17.2773  41.7205  27.4546
 3A2  C8    C  CH2    0  -0.488  16.8079  40.5031  26.6654
 3A2  C9    C  CH2    0  -0.254  16.1181  39.6355  27.7128
 3A2  N12   N  NH1    0  -0.620  15.2504  44.1171  28.0477
 3A2  C13   C  CH1    0  -0.336  14.3856  45.1534  27.5353
 3A2  C14   C  CH2    0  -0.541  14.0333  46.1374  28.6542
 3A2  C15   C  CR6    0   0.162  13.3761  45.4590  29.8235
 3A2  C16   C  CR16   0  -0.303  12.0609  45.0052  29.7358
 3A2  C17   C  CR16   0  -0.237  11.4593  44.3475  30.7993
 3A2  C18   C  CR16   0  -0.272  12.1648  44.1341  31.9775
 3A2  C19   C  CR16   0  -0.248  13.4732  44.5852  32.0799
 3A2  C20   C  CR16   0  -0.325  14.0727  45.2368  31.0084
 3A2  P21   P  P      0   1.198  15.1696  45.9798  26.0512
 3A2  O22   O  OP    -1  -0.800  16.1238  47.0499  26.5415
 3A2  O23   O  O      0  -0.796  15.6959  44.8962  25.1339
 3A2  C24   C  CH2    0  -0.723  13.6852  46.7596  25.2690
 3A2  C25   C  CH2    0  -0.586  14.0037  48.0508  24.5313
 3A2  C26   C  C      0   0.559  14.1257  49.2533  25.4413
 3A2  O27   O  O      0  -0.485  13.7053  49.2661  26.5888
 3A2  N28   N  NT     0  -0.499  14.6678  50.3631  24.8871
 3A2  C29   C  CH1    0  -0.168  14.8836  51.5615  25.6786
 3A2  C33   C  C      0   0.543  13.6250  52.3753  25.9793
 3A2  O34   O  O      0  -0.511  13.6694  53.2333  26.8536
 3A2  C30   C  CH2    0  -0.482  15.8687  52.3681  24.8212
 3A2  C31   C  CH2    0  -0.476  15.5216  51.9507  23.3975
 3A2  C32   C  CH2    0  -0.276  15.2265  50.4634  23.5397
 3A2  N35   N  NH1    0  -0.632  12.5530  52.1384  25.2233
 3A2  C36   C  CH1    0  -0.191  11.2714  52.7992  25.4125
 3A2  C41   C  C      0   0.415  10.7375  52.5902  26.8667
 3A2  O43   O  O      0  -0.588  10.1736  53.5569  27.4115
 3A2  C37   C  CH2    0  -0.404  11.2834  54.2467  24.9155
 3A2  C38   C  CH2    0  -0.414   9.9120  54.7469  24.4775
 3A2  C39   C  CH2    0  -0.418   9.9372  56.1847  23.9744
 3A2  C40   C  CH3    0  -0.659   8.5677  56.6760  23.5264
 3A2  O42   O  OC    -1  -0.609  10.8816  51.4458  27.3329
 3A2  HN1   H  HNH2   0   0.361  15.3116  42.4788  32.0759
 3A2  H43   H  HNH2   0   0.351  15.7454  40.9227  32.1917
 3A2  H2    H  HCH2   0   0.237  13.5572  40.8946  31.2644
 3A2  H44   H  HCH2   0   0.257  14.0488  42.1940  30.1986
 3A2  H6    H  HCR5   0   0.292  16.5251  42.3860  29.3958
 3A2  H7    H  HCH2   0   0.257  17.4487  42.5997  26.8332
 3A2  H7A   H  HCH2   0   0.254  18.2053  41.5009  27.9856
 3A2  H8    H  HCH2   0   0.242  16.0989  40.7999  25.8916
 3A2  H8A   H  HCH2   0   0.253  17.6272  39.9780  26.1767
 3A2  H9    H  HCH2   0   0.234  16.8085  38.9106  28.1523
 3A2  H9A   H  HCH2   0   0.242  15.2744  39.0799  27.3030
 3A2  HN12  H  HNH1   0   0.396  16.0837  44.4128  28.5343
 3A2  H13   H  HCH1   0   0.260  13.4718  44.6641  27.1891
 3A2  H14   H  HCH2   0   0.245  14.9425  46.6461  28.9826
 3A2  H14A  H  HCH2   0   0.257  13.3800  46.9125  28.2480
 3A2  H16   H  HCR6   0   0.244  11.4990  45.1721  28.8233
 3A2  H17   H  HCR6   0   0.250  10.4359  44.0052  30.7105
 3A2  H18   H  HCR6   0   0.250  11.6961  43.6251  32.8099
 3A2  H19   H  HCR6   0   0.254  14.0289  44.4332  32.9972
 3A2  H20   H  HCR6   0   0.244  15.0956  45.5845  31.0991
 3A2  H24   H  HCH2   0   0.247  13.2597  46.0370  24.5700
 3A2  H24A  H  HCH2   0   0.249  12.9149  46.9465  26.0197
 3A2  H25   H  HCH2   0   0.260  14.9044  47.9411  23.9225
 3A2  H25A  H  HCH2   0   0.276  13.2026  48.2784  23.8179
 3A2  H29   H  HCH1   0   0.276  15.3219  51.3109  26.6468
 3A2  H30   H  HCH2   0   0.261  15.7943  53.4408  24.9936
 3A2  H30A  H  HCH2   0   0.253  16.8887  52.0645  25.0645
 3A2  H31   H  HCH2   0   0.242  14.6357  52.4838  23.0462
 3A2  H31A  H  HCH2   0   0.257  16.3253  52.1413  22.6881
 3A2  H32   H  HCH2   0   0.246  16.1421  49.8708  23.4539
 3A2  H32A  H  HCH2   0   0.257  14.5231  50.1056  22.7877
 3A2  HN35  H  HNH1   0   0.395  12.6028  51.3901  24.5527
 3A2  H36   H  HCH1   0   0.236  10.5843  52.2418  24.7656
 3A2  H37   H  HCH2   0   0.210  11.6896  54.9075  25.6840
 3A2  H37A  H  HCH2   0   0.204  11.9605  54.3124  24.0576
 3A2  H38   H  HCH2   0   0.198   9.5278  54.0968  23.6825
 3A2  H38A  H  HCH2   0   0.215   9.2095  54.6639  25.3091
 3A2  H39   H  HCH2   0   0.207  10.3200  56.8381  24.7646
 3A2  H39A  H  HCH2   0   0.206  10.6456  56.2679  23.1440
 3A2  H40   H  HCH3   0   0.223   8.6027  57.7107  23.1828
 3A2  H40A  H  HCH3   0   0.214   8.1799  56.0686  22.7065
 3A2  H40B  H  HCH3   0   0.214   7.8452  56.6231  24.3430

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
 3A2  N1   C2    single    1.454  0.020  1.454
 3A2  N1   HN1   single    0.890  0.020  1.040
 3A2  N1   H43   single    0.890  0.020  1.040
 3A2  C2   C3    single    1.523  0.020  1.523
 3A2  C2   H2    single    0.970  0.020  1.090
 3A2  C2   H44   single    0.970  0.020  1.090
 3A2  C3   O4    double    1.225  0.020  1.225
 3A2  N5   C6    single    1.447  0.020  1.447
 3A2  N5   C9    single    1.459  0.020  1.459
 3A2  C6   C10   single    1.528  0.020  1.528
 3A2  C6   C7    single    1.535  0.020  1.535
 3A2  C6   H6    single    0.970  0.020  1.090
 3A2  C10  O11   double    1.223  0.020  1.223
 3A2  C7   C8    single    1.525  0.020  1.525
 3A2  C7   H7    single    0.970  0.020  1.090
 3A2  C7   H7A   single    0.970  0.020  1.090
 3A2  C8   C9    single    1.525  0.020  1.525
 3A2  C8   H8    single    0.970  0.020  1.090
 3A2  C8   H8A   single    0.970  0.020  1.090
 3A2  C9   H9    single    0.970  0.020  1.090
 3A2  C9   H9A   single    0.970  0.020  1.090
 3A2  N12  HN12  single    0.860  0.020  1.020
 3A2  C13  N12   single    1.444  0.020  1.444
 3A2  C13  C14   single    1.531  0.020  1.531
 3A2  C13  H13   single    0.970  0.020  1.090
 3A2  C14  C15   single    1.503  0.020  1.503
 3A2  C14  H14   single    0.970  0.020  1.090
 3A2  C14  H14A  single    0.970  0.020  1.090
 3A2  C15  C16   aromatic  1.394  0.020  1.394
 3A2  C15  C20   aromatic  1.392  0.020  1.392
 3A2  C16  C17   aromatic  1.388  0.020  1.388
 3A2  C16  H16   single    0.930  0.020  1.080
 3A2  C17  C18   aromatic  1.390  0.020  1.390
 3A2  C17  H17   single    0.930  0.020  1.080
 3A2  C18  H18   single    0.930  0.020  1.080
 3A2  C19  C18   aromatic  1.388  0.020  1.388
 3A2  C19  H19   single    0.930  0.020  1.080
 3A2  C20  C19   aromatic  1.390  0.020  1.390
 3A2  C20  H20   single    0.930  0.020  1.080
 3A2  P21  C13   single    1.871  0.020  1.871
 3A2  P21  O22   deloc     1.515  0.020  1.515
 3A2  O23  P21   deloc     1.514  0.020  1.514
 3A2  C24  P21   single    1.850  0.020  1.850
 3A2  C24  H24   single    0.970  0.020  1.090
 3A2  C24  H24A  single    0.970  0.020  1.090
 3A2  C25  C24   single    1.521  0.020  1.521
 3A2  C25  C26   single    1.513  0.020  1.513
 3A2  C25  H25   single    0.970  0.020  1.090
 3A2  C25  H25A  single    0.970  0.020  1.090
 3A2  C26  O27   double    1.222  0.020  1.222
 3A2  N28  C29   single    1.452  0.020  1.452
 3A2  N28  C32   single    1.462  0.020  1.462
 3A2  C29  C33   single    1.529  0.020  1.529
 3A2  C29  C30   single    1.535  0.020  1.535
 3A2  C29  H29   single    0.970  0.020  1.090
 3A2  C33  O34   double    1.226  0.020  1.226
 3A2  C30  C31   single    1.524  0.020  1.524
 3A2  C30  H30   single    0.970  0.020  1.090
 3A2  C30  H30A  single    0.970  0.020  1.090
 3A2  C31  C32   single    1.523  0.020  1.523
 3A2  C31  H31   single    0.970  0.020  1.090
 3A2  C31  H31A  single    0.970  0.020  1.090
 3A2  C32  H32   single    0.970  0.020  1.090
 3A2  C32  H32A  single    0.970  0.020  1.090
 3A2  N35  C36   single    1.454  0.020  1.454
 3A2  N35  HN35  single    0.860  0.020  1.020
 3A2  C36  C41   single    1.563  0.020  1.563
 3A2  C36  C37   single    1.530  0.020  1.530
 3A2  C36  H36   single    0.970  0.020  1.090
 3A2  C41  O43   deloc     1.245  0.020  1.245
 3A2  C41  O42   deloc     1.244  0.020  1.244
 3A2  C37  C38   single    1.524  0.020  1.524
 3A2  C37  H37   single    0.970  0.020  1.090
 3A2  C37  H37A  single    0.970  0.020  1.090
 3A2  C38  C39   single    1.523  0.020  1.523
 3A2  C38  H38   single    0.970  0.020  1.090
 3A2  C38  H38A  single    0.970  0.020  1.090
 3A2  C39  C40   single    1.522  0.020  1.522
 3A2  C39  H39   single    0.970  0.020  1.090
 3A2  C39  H39A  single    0.970  0.020  1.090
 3A2  C40  H40   single    0.970  0.020  1.090
 3A2  C40  H40A  single    0.970  0.020  1.090
 3A2  C40  H40B  single    0.970  0.020  1.090
 3A2  C3   N5    single    1.345  0.020  1.345
 3A2  C10  N12   single    1.338  0.020  1.338
 3A2  C26  N28   single    1.354  0.020  1.354
 3A2  C33  N35   single    1.333  0.020  1.333

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
 3A2  H43   N1   HN1   106.37  3.000
 3A2  H43   N1   C2    109.90  3.000
 3A2  HN1   N1   C2    109.08  3.000
 3A2  H44   C2   H2    106.38  3.000
 3A2  H44   C2   C3    110.61  3.000
 3A2  H2    C2   C3    106.87  3.000
 3A2  H44   C2   N1    108.28  3.000
 3A2  H2    C2   N1    114.26  3.000
 3A2  C3    C2   N1    110.37  3.000
 3A2  N5    C3   O4    121.55  3.000
 3A2  N5    C3   C2    117.55  3.000
 3A2  O4    C3   C2    120.87  3.000
 3A2  C9    N5   C6    112.86  3.000
 3A2  C9    N5   C3    121.25  3.000
 3A2  C6    N5   C3    125.51  3.000
 3A2  H6    C6   C7    111.50  3.000
 3A2  H6    C6   C10   109.81  3.000
 3A2  C7    C6   C10   110.57  3.000
 3A2  H6    C6   N5    110.52  3.000
 3A2  C7    C6   N5    103.06  3.000
 3A2  C10   C6   N5    111.24  3.000
 3A2  N12   C10  O11   124.47  3.000
 3A2  N12   C10  C6    113.65  3.000
 3A2  O11   C10  C6    121.89  3.000
 3A2  H7A   C7   H7    107.81  3.000
 3A2  H7A   C7   C8    110.66  3.000
 3A2  H7    C7   C8    113.40  3.000
 3A2  H7A   C7   C6    109.17  3.000
 3A2  H7    C7   C6    112.49  3.000
 3A2  C8    C7   C6    103.23  3.000
 3A2  H8A   C8   H8    107.57  3.000
 3A2  H8A   C8   C9    111.98  3.000
 3A2  H8    C8   C9    110.38  3.000
 3A2  H8A   C8   C7    112.68  3.000
 3A2  H8    C8   C7    110.49  3.000
 3A2  C9    C8   C7    103.76  3.000
 3A2  H9A   C9   H9    107.57  3.000
 3A2  H9A   C9   C8    112.44  3.000
 3A2  H9    C9   C8    111.58  3.000
 3A2  H9A   C9   N5    111.18  3.000
 3A2  H9    C9   N5    110.12  3.000
 3A2  C8    C9   N5    103.97  3.000
 3A2  HN12  N12  C13   117.09  3.000
 3A2  C13   N12  C10   124.62  3.000
 3A2  HN12  N12  C10   118.24  3.000
 3A2  H13   C13  P21   107.27  3.000
 3A2  P21   C13  C14   113.10  3.000
 3A2  H13   C13  C14   109.08  3.000
 3A2  P21   C13  N12   110.34  3.000
 3A2  H13   C13  N12   106.97  3.000
 3A2  C14   C13  N12   109.86  3.000
 3A2  H14A  C14  H14   106.22  3.000
 3A2  H14A  C14  C15   110.38  3.000
 3A2  H14   C14  C15   109.89  3.000
 3A2  H14A  C14  C13   108.78  3.000
 3A2  H14   C14  C13   109.11  3.000
 3A2  C15   C14  C13   112.28  3.000
 3A2  C20   C15  C16   118.27  3.000
 3A2  C20   C15  C14   121.02  3.000
 3A2  C16   C15  C14   120.69  3.000
 3A2  H16   C16  C17   119.55  3.000
 3A2  H16   C16  C15   119.45  3.000
 3A2  C17   C16  C15   121.00  3.000
 3A2  H17   C17  C18   120.05  3.000
 3A2  H17   C17  C16   119.79  3.000
 3A2  C18   C17  C16   120.16  3.000
 3A2  H18   C18  C19   120.30  3.000
 3A2  C19   C18  C17   119.42  3.000
 3A2  H18   C18  C17   120.28  3.000
 3A2  H19   C19  C20   119.82  3.000
 3A2  C20   C19  C18   120.15  3.000
 3A2  H19   C19  C18   120.03  3.000
 3A2  H20   C20  C19   119.53  3.000
 3A2  H20   C20  C15   119.47  3.000
 3A2  C19   C20  C15   121.00  3.000
 3A2  C24   P21  O23   108.93  3.000
 3A2  C24   P21  O22   110.14  3.000
 3A2  O23   P21  O22   118.85  3.000
 3A2  C24   P21  C13   100.68  3.000
 3A2  O23   P21  C13   108.06  3.000
 3A2  O22   P21  C13   108.61  3.000
 3A2  H24A  C24  H24   106.17  3.000
 3A2  H24A  C24  C25   109.63  3.000
 3A2  H24   C24  C25   109.46  3.000
 3A2  C25   C24  P21   113.26  3.000
 3A2  H24A  C24  P21   110.34  3.000
 3A2  H24   C24  P21   107.72  3.000
 3A2  H25A  C25  H25   105.10  3.000
 3A2  H25A  C25  C26   106.58  3.000
 3A2  H25   C25  C26   110.39  3.000
 3A2  H25A  C25  C24   109.80  3.000
 3A2  H25   C25  C24   110.96  3.000
 3A2  C26   C25  C24   113.58  3.000
 3A2  N28   C26  O27   120.90  3.000
 3A2  N28   C26  C25   115.95  3.000
 3A2  O27   C26  C25   123.05  3.000
 3A2  C32   N28  C29   112.88  3.000
 3A2  C32   N28  C26   125.91  3.000
 3A2  C29   N28  C26   120.86  3.000
 3A2  H29   C29  C30   111.00  3.000
 3A2  H29   C29  C33   106.16  3.000
 3A2  C30   C29  C33   111.01  3.000
 3A2  H29   C29  N28   110.70  3.000
 3A2  C30   C29  N28   102.98  3.000
 3A2  C33   C29  N28   115.10  3.000
 3A2  N35   C33  O34   123.92  3.000
 3A2  N35   C33  C29   117.13  3.000
 3A2  O34   C33  C29   118.89  3.000
 3A2  H30A  C30  H30   107.61  3.000
 3A2  H30A  C30  C31   110.18  3.000
 3A2  H30   C30  C31   113.72  3.000
 3A2  H30A  C30  C29   109.21  3.000
 3A2  H30   C30  C29   112.66  3.000
 3A2  C31   C30  C29   103.40  3.000
 3A2  H31A  C31  H31   107.68  3.000
 3A2  H31A  C31  C32   112.01  3.000
 3A2  H31   C31  C32   110.47  3.000
 3A2  H31A  C31  C30   113.12  3.000
 3A2  H31   C31  C30   110.59  3.000
 3A2  C32   C31  C30   102.97  3.000
 3A2  H32A  C32  H32   107.94  3.000
 3A2  H32A  C32  C31   112.41  3.000
 3A2  H32   C32  C31   111.07  3.000
 3A2  H32A  C32  N28   111.50  3.000
 3A2  H32   C32  N28   110.79  3.000
 3A2  C31   C32  N28   103.13  3.000
 3A2  HN35  N35  C36   117.92  3.000
 3A2  HN35  N35  C33   118.06  3.000
 3A2  C36   N35  C33   123.66  3.000
 3A2  H36   C36  C37   107.11  3.000
 3A2  H36   C36  C41   105.49  3.000
 3A2  C37   C36  C41   115.55  3.000
 3A2  H36   C36  N35   104.15  3.000
 3A2  C37   C36  N35   112.37  3.000
 3A2  C41   C36  N35   111.18  3.000
 3A2  O42   C41  O43   127.07  3.000
 3A2  O42   C41  C36   115.60  3.000
 3A2  O43   C41  C36   117.26  3.000
 3A2  H37A  C37  H37   106.56  3.000
 3A2  H37A  C37  C38   108.15  3.000
 3A2  H37   C37  C38   109.78  3.000
 3A2  H37A  C37  C36   108.43  3.000
 3A2  H37   C37  C36   110.29  3.000
 3A2  C38   C37  C36   113.37  3.000
 3A2  H38A  C38  H38   106.36  3.000
 3A2  H38A  C38  C39   109.51  3.000
 3A2  H38   C38  C39   109.03  3.000
 3A2  H38A  C38  C37   109.58  3.000
 3A2  H38   C38  C37   109.21  3.000
 3A2  C39   C38  C37   112.94  3.000
 3A2  H39A  C39  H39   106.02  3.000
 3A2  H39A  C39  C40   109.54  3.000
 3A2  H39   C39  C40   109.54  3.000
 3A2  H39A  C39  C38   109.45  3.000
 3A2  H39   C39  C38   109.32  3.000
 3A2  C40   C39  C38   112.76  3.000
 3A2  H40B  C40  H40A  107.45  3.000
 3A2  H40B  C40  H40   107.63  3.000
 3A2  H40A  C40  H40   107.61  3.000
 3A2  H40B  C40  C39   111.08  3.000
 3A2  H40A  C40  C39   111.16  3.000
 3A2  H40   C40  C39   111.71  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
 3A2  CONST_01  C18   C17  C16  C15     0.00   0.0  0
 3A2  CONST_02  C18   C19  C20  C15     0.00   0.0  0
 3A2  CONST_03  C19   C20  C15  C16     0.00   0.0  0
 3A2  CONST_04  C19   C18  C17  C16     0.00   0.0  0
 3A2  CONST_05  C20   C15  C16  C17     0.00   0.0  0
 3A2  CONST_06  C20   C19  C18  C17     0.00   0.0  0
 3A2  CONST_07  C17   C16  C15  C14   180.00   0.0  0
 3A2  CONST_08  C19   C20  C15  C14   180.00   0.0  0
 3A2  CONST_09  H17   C17  C16  C15   180.00   0.0  0
 3A2  CONST_10  H19   C19  C20  C15   180.00   0.0  0
 3A2  CONST_11  H20   C20  C15  C16   180.00   0.0  0
 3A2  CONST_12  H18   C18  C17  C16   180.00   0.0  0
 3A2  CONST_13  H16   C16  C17  C18   180.00   0.0  0
 3A2  CONST_14  C6    N5   C3   C2      0.00   0.0  0
 3A2  CONST_15  C9    N5   C3   C2    180.00   0.0  0
 3A2  CONST_16  C6    N5   C3   O4    180.00   0.0  0
 3A2  CONST_17  C9    N5   C3   O4      0.00   0.0  0
 3A2  CONST_18  C29   N28  C26  C25   180.00   0.0  0
 3A2  CONST_19  C32   N28  C26  C25     0.00   0.0  0
 3A2  CONST_20  C29   N28  C26  O27     0.00   0.0  0
 3A2  CONST_21  C32   N28  C26  O27   180.00   0.0  0
 3A2  CONST_22  C13   N12  C10  C6    180.00   0.0  0
 3A2  CONST_23  C36   N35  C33  C29   180.00   0.0  0
 3A2  CONST_24  HN12  N12  C10  C6      0.00   0.0  0
 3A2  CONST_25  HN35  N35  C33  C29     0.00   0.0  0
 3A2  CONST_26  C13   N12  C10  O11     0.00   0.0  0
 3A2  CONST_27  C36   N35  C33  O34     0.00   0.0  0
 3A2  Var_01    C7    C8   C9   N5     26.16  30.0  1
 3A2  Var_02    C8    C9   N5   C6     -6.06  30.0  1
 3A2  Var_03    C9    C8   C7   C6    -36.07  30.0  1
 3A2  Var_04    C30   C31  C32  N28    31.85  30.0  1
 3A2  Var_05    C31   C32  N28  C29   -13.60  30.0  1
 3A2  Var_06    C32   C31  C30  C29   -38.52  30.0  1
 3A2  Var_07    C16   C15  C14  C13   -73.08  30.0  2
 3A2  Var_08    N5    C3   C2   N1    -66.71  30.0  3
 3A2  Var_09    N28   C26  C25  C24   167.14  30.0  3
 3A2  Var_10    C25   C24  P21  C13   149.06  30.0  2
 3A2  Var_11    C26   C25  C24  P21   -80.29  30.0  1
 3A2  Var_12    C39   C38  C37  C36  -179.55  30.0  3
 3A2  Var_13    C40   C39  C38  C37   179.49  30.0  3
 3A2  Var_14    HN1   N1   C2   C3    169.71  30.0  3
 3A2  Var_15    H40   C40  C39  C38   179.21  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
 3A2  chir_01  C6   N5   C10  C7   positiv
 3A2  chir_02  C13  P21  N12  C14  negativ
 3A2  chir_04  C29  N28  C33  C30  positiv
 3A2  chir_05  C36  N35  C37  C41  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
 3A2  plan-1  C36   0.020
 3A2  plan-1  C41   0.020
 3A2  plan-1  O43   0.020
 3A2  plan-1  O42   0.020
 3A2  plan-2  C2    0.020
 3A2  plan-2  C3    0.020
 3A2  plan-2  O4    0.020
 3A2  plan-2  N5    0.020
 3A2  plan-2  C6    0.020
 3A2  plan-2  C9    0.020
 3A2  plan-3  C14   0.020
 3A2  plan-3  C15   0.020
 3A2  plan-3  C16   0.020
 3A2  plan-3  C17   0.020
 3A2  plan-3  C18   0.020
 3A2  plan-3  C19   0.020
 3A2  plan-3  C20   0.020
 3A2  plan-3  H16   0.020
 3A2  plan-3  H17   0.020
 3A2  plan-3  H18   0.020
 3A2  plan-3  H19   0.020
 3A2  plan-3  H20   0.020
 3A2  plan-4  C25   0.020
 3A2  plan-4  C26   0.020
 3A2  plan-4  O27   0.020
 3A2  plan-4  N28   0.020
 3A2  plan-4  C29   0.020
 3A2  plan-4  C32   0.020
 3A2  plan-5  C29   0.020
 3A2  plan-5  C33   0.020
 3A2  plan-5  O34   0.020
 3A2  plan-5  N35   0.020
 3A2  plan-5  C36   0.020
 3A2  plan-5  HN35  0.020
 3A2  plan-6  C6    0.020
 3A2  plan-6  C10   0.020
 3A2  plan-6  O11   0.020
 3A2  plan-6  N12   0.020
 3A2  plan-6  C13   0.020
 3A2  plan-6  HN12  0.020

