# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon Aug  2 17:17:39 2021
#   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  87  43  .  2022-03-10  2022-11-17
;
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  -0.791  16.3693  42.2595  31.2953
 3A2  C2    C  CH2   0  -0.435  15.1773  41.5983  30.7897
 3A2  C3    C  C     0   0.531  15.5547  40.4674  29.8428
 3A2  O4    O  O     0  -0.505  15.3678  39.2965  30.1540
 3A2  N5    N  NT    0  -0.442  16.1267  40.7996  28.6731
 3A2  C6    C  CH1   0  -0.231  16.3231  42.1488  28.1916
 3A2  C10   C  C     0   0.566  15.0030  42.7789  27.7650
 3A2  O11   O  O     0  -0.473  14.0673  42.1185  27.3486
 3A2  C7    C  CH2   0  -0.462  17.2381  41.9585  26.9740
 3A2  C8    C  CH2   0  -0.487  16.8357  40.5865  26.4418
 3A2  C9    C  CH2   0  -0.256  16.5271  39.7861  27.7024
 3A2  N12   N  NH1   0  -0.631  14.9829  44.1181  27.8839
 3A2  C13   C  CH1   0  -0.359  13.8592  44.9329  27.5065
 3A2  C14   C  CH2   0  -0.539  13.5223  45.9415  28.6092
 3A2  C15   C  CR6   0   0.156  13.2816  45.2422  29.9208
 3A2  C16   C  CR16  0  -0.295  12.1847  44.3992  30.0837
 3A2  C17   C  CR16  0  -0.238  11.9738  43.7308  31.2810
 3A2  C18   C  CR16  0  -0.264  12.8578  43.8983  32.3401
 3A2  C19   C  CR16  0  -0.256  13.9507  44.7403  32.1908
 3A2  C20   C  CR16  0  -0.326  14.1626  45.4010  30.9859
 3A2  P21   P  P     0   1.289  14.2040  45.6739  25.8566
 3A2  O22   O  OH1   0  -0.751  15.1525  46.9511  26.1618
 3A2  O23   O  O     0  -0.702  14.8012  44.6856  24.9112
 3A2  C24   C  CH2   0  -0.740  12.6615  46.4468  25.2878
 3A2  C25   C  CH2   0  -0.593  12.8850  47.7563  24.5416
 3A2  C26   C  C     0   0.579  13.1841  48.9014  25.4869
 3A2  O27   O  O     0  -0.482  12.7180  48.9356  26.6158
 3A2  N28   N  NT    0  -0.502  13.9335  49.9168  25.0082
 3A2  C29   C  CH1   0  -0.175  14.3133  51.0093  25.8859
 3A2  C33   C  C     0   0.568  13.1995  52.0162  26.1350
 3A2  O34   O  O     0  -0.500  13.2566  52.7812  27.0884
 3A2  C30   C  CH2   0  -0.486  15.4881  51.6647  25.1437
 3A2  C31   C  CH2   0  -0.477  15.1971  51.3667  23.6780
 3A2  C32   C  CH2   0  -0.289  14.6265  49.9552  23.7197
 3A2  N35   N  NH1   0  -0.637  12.2085  52.0603  25.2378
 3A2  C36   C  CH1   0  -0.182  11.1625  53.0560  25.2962
 3A2  C41   C  C     0   0.550  10.5229  53.0877  26.6791
 3A2  O43   O  O     0  -0.435  10.2239  54.0925  27.2718
 3A2  C37   C  CH2   0  -0.429  11.6181  54.4367  24.8219
 3A2  C38   C  CH2   0  -0.420  10.4802  55.3146  24.3143
 3A2  C39   C  CH2   0  -0.421  10.9633  56.6815  23.8453
 3A2  C40   C  CH3   0  -0.663   9.8401  57.5361  23.2743
 3A2  O42   O  OH1   0  -0.586  10.2628  51.8689  27.1285
 3A2  HN1   H  HNH2  0   0.362  16.0974  43.1151  31.7604
 3A2  H43   H  HNH2  0   0.353  16.8125  41.6810  31.9970
 3A2  H2    H  HCH2  0   0.241  14.5407  41.1642  31.5675
 3A2  H44   H  HCH2  0   0.260  14.5651  42.3439  30.2789
 3A2  H6    H  HCH1  0   0.296  16.8010  42.7622  28.9579
 3A2  H7    H  HCH2  0   0.261  17.1275  42.7596  26.2431
 3A2  H7A   H  HCH2  0   0.259  18.2765  41.9528  27.3096
 3A2  H8    H  HCH2  0   0.244  15.9486  40.6641  25.8130
 3A2  H8A   H  HCH2  0   0.256  17.6208  40.1212  25.8476
 3A2  H9    H  HCH2  0   0.237  17.4095  39.2492  28.0611
 3A2  H9A   H  HCH2  0   0.246  15.7345  39.0532  27.5509
 3A2  HN12  H  HNH1  0   0.406  15.7906  44.5800  28.2735
 3A2  H13   H  HCH1  0   0.300  13.0067  44.2643  27.3561
 3A2  H14   H  HCH2  0   0.266  14.3360  46.6617  28.7166
 3A2  H14A  H  HCH2  0   0.275  12.6394  46.5129  28.3154
 3A2  H16   H  HCR6  0   0.250  11.4818  44.2659  29.2691
 3A2  H17   H  HCR6  0   0.255  11.1157  43.0796  31.3891
 3A2  H18   H  HCR6  0   0.255  12.6932  43.3790  33.2752
 3A2  H19   H  HCR6  0   0.261  14.6397  44.8880  33.0134
 3A2  H20   H  HCR6  0   0.252  15.0176  46.0585  30.8808
 3A2  HO22  H  HOH1  0   0.489  16.0902  46.7812  26.0026
 3A2  H24   H  HCH2  0   0.302  12.1883  45.7168  24.6284
 3A2  H24A  H  HCH2  0   0.292  11.9775  46.5967  26.1241
 3A2  H25   H  HCH2  0   0.278  13.6528  47.6393  23.7773
 3A2  H25A  H  HCH2  0   0.302  11.9666  48.0135  24.0045
 3A2  H29   H  HCH1  0   0.287  14.6243  50.6359  26.8632
 3A2  H30   H  HCH2  0   0.268  15.5874  52.7266  25.3650
 3A2  H30A  H  HCH2  0   0.261  16.4146  51.1773  25.4514
 3A2  H31   H  HCH2  0   0.244  14.4578  52.0639  23.2778
 3A2  H31A  H  HCH2  0   0.264  16.0816  51.4280  23.0464
 3A2  H32   H  HCH2  0   0.251  15.4237  49.2069  23.6873
 3A2  H32A  H  HCH2  0   0.264  13.9434  49.7630  22.8925
 3A2  HN35  H  HNH1  0   0.407  12.1816  51.3920  24.4864
 3A2  H36   H  HCH1  0   0.301  10.3802  52.6995  24.6172
 3A2  H37   H  HCH2  0   0.235  12.1684  54.9441  25.6175
 3A2  H37A  H  HCH2  0   0.237  12.3280  54.2796  24.0052
 3A2  H38   H  HCH2  0   0.212   9.9792  54.8049  23.4836
 3A2  H38A  H  HCH2  0   0.224   9.7236  55.4490  25.0910
 3A2  H39   H  HCH2  0   0.214  11.4347  57.2053  24.6824
 3A2  H39A  H  HCH2  0   0.212  11.7448  56.5509  23.0904
 3A2  H40   H  HCH3  0   0.227  10.2001  58.5186  22.9673
 3A2  H40A  H  HCH3  0   0.217   9.3898  57.0610  22.4008
 3A2  H40B  H  HCH3  0   0.216   9.0476  57.6889  24.0096
 3A2  HO42  H  HOH1  0   0.479   9.8350  51.9241  27.9959

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    1.226  0.020  1.226
 3A2  N5   C6    single    1.446  0.020  1.446
 3A2  N5   C9    single    1.459  0.020  1.459
 3A2  C6   C10   single    1.524  0.020  1.524
 3A2  C6   C7    single    1.535  0.020  1.535
 3A2  C6   H6    single    0.970  0.020  1.090
 3A2  C10  O11   double    1.219  0.020  1.219
 3A2  C7   C8    single    1.526  0.020  1.526
 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    1.438  0.020  1.438
 3A2  C13  C14   single    1.532  0.020  1.532
 3A2  C13  H13   single    0.970  0.020  1.090
 3A2  C14  C15   single    1.506  0.020  1.506
 3A2  C14  H14   single    0.970  0.020  1.090
 3A2  C14  H14A  single    0.970  0.020  1.090
 3A2  C15  C16   aromatic  1.393  0.020  1.393
 3A2  C15  C20   aromatic  1.391  0.020  1.391
 3A2  C16  C17   aromatic  1.387  0.020  1.387
 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    1.841  0.020  1.841
 3A2  P21  O22   single    1.620  0.020  1.620
 3A2  O22  HO22  single    0.850  0.020  0.980
 3A2  O23  P21   double    1.492  0.020  1.492
 3A2  C24  P21   single    1.817  0.020  1.817
 3A2  C24  H24   single    0.970  0.020  1.090
 3A2  C24  H24A  single    0.970  0.020  1.090
 3A2  C25  C24   single    1.524  0.020  1.524
 3A2  C25  C26   single    1.515  0.020  1.515
 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    1.464  0.020  1.464
 3A2  C29  C33   single    1.522  0.020  1.522
 3A2  C29  C30   single    1.536  0.020  1.536
 3A2  C29  H29   single    0.970  0.020  1.090
 3A2  C33  O34   double    1.224  0.020  1.224
 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    1.445  0.020  1.445
 3A2  N35  HN35  single    0.860  0.020  1.020
 3A2  C36  C41   single    1.524  0.020  1.524
 3A2  C36  C37   single    1.529  0.020  1.529
 3A2  C36  H36   single    0.970  0.020  1.090
 3A2  C41  O43   double    1.204  0.020  1.204
 3A2  C41  O42   single    1.325  0.020  1.325
 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    1.524  0.020  1.524
 3A2  C38  H38   single    0.970  0.020  1.090
 3A2  C38  H38A  single    0.970  0.020  1.090
 3A2  C39  C40   single    1.523  0.020  1.523
 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  O42  HO42  single    0.850  0.020  0.980
 3A2  C3   N5    single    1.344  0.020  1.344
 3A2  C10  N12   single    1.345  0.020  1.345
 3A2  C26  N28   single    1.350  0.020  1.350
 3A2  C33  N35   single    1.337  0.020  1.337

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   106.42  3.000
 3A2  H43   N1   C2    109.90  3.000
 3A2  HN1   N1   C2    108.92  3.000
 3A2  H44   C2   H2    106.09  3.000
 3A2  H44   C2   C3    110.81  3.000
 3A2  H2    C2   C3    106.94  3.000
 3A2  H44   C2   N1    108.18  3.000
 3A2  H2    C2   N1    114.21  3.000
 3A2  C3    C2   N1    110.54  3.000
 3A2  N5    C3   O4    121.46  3.000
 3A2  N5    C3   C2    117.60  3.000
 3A2  O4    C3   C2    120.92  3.000
 3A2  C9    N5   C6    112.91  3.000
 3A2  C9    N5   C3    121.61  3.000
 3A2  C6    N5   C3    125.33  3.000
 3A2  H6    C6   C7    111.44  3.000
 3A2  H6    C6   C10   110.09  3.000
 3A2  C7    C6   C10   110.22  3.000
 3A2  H6    C6   N5    110.49  3.000
 3A2  C7    C6   N5    103.27  3.000
 3A2  C10   C6   N5    111.19  3.000
 3A2  N12   C10  O11   123.95  3.000
 3A2  N12   C10  C6    113.58  3.000
 3A2  O11   C10  C6    122.47  3.000
 3A2  H7A   C7   H7    107.85  3.000
 3A2  H7A   C7   C8    110.71  3.000
 3A2  H7    C7   C8    113.59  3.000
 3A2  H7A   C7   C6    108.90  3.000
 3A2  H7    C7   C6    112.36  3.000
 3A2  C8    C7   C6    103.35  3.000
 3A2  H8A   C8   H8    107.60  3.000
 3A2  H8A   C8   C9    111.88  3.000
 3A2  H8    C8   C9    110.46  3.000
 3A2  H8A   C8   C7    112.61  3.000
 3A2  H8    C8   C7    110.60  3.000
 3A2  C9    C8   C7    103.71  3.000
 3A2  H9A   C9   H9    107.60  3.000
 3A2  H9A   C9   C8    112.66  3.000
 3A2  H9    C9   C8    111.45  3.000
 3A2  H9A   C9   N5    111.09  3.000
 3A2  H9    C9   N5    110.13  3.000
 3A2  C8    C9   N5    103.94  3.000
 3A2  HN12  N12  C13   117.87  3.000
 3A2  C13   N12  C10   123.55  3.000
 3A2  HN12  N12  C10   118.57  3.000
 3A2  H13   C13  P21   105.59  3.000
 3A2  P21   C13  C14   114.91  3.000
 3A2  H13   C13  C14   109.27  3.000
 3A2  P21   C13  N12   108.47  3.000
 3A2  H13   C13  N12   107.38  3.000
 3A2  C14   C13  N12   110.85  3.000
 3A2  H14A  C14  H14   106.49  3.000
 3A2  H14A  C14  C15   110.37  3.000
 3A2  H14   C14  C15   109.86  3.000
 3A2  H14A  C14  C13   109.19  3.000
 3A2  H14   C14  C13   109.95  3.000
 3A2  C15   C14  C13   110.88  3.000
 3A2  C20   C15  C16   118.56  3.000
 3A2  C20   C15  C14   120.84  3.000
 3A2  C16   C15  C14   120.59  3.000
 3A2  H16   C16  C17   119.38  3.000
 3A2  H16   C16  C15   119.80  3.000
 3A2  C17   C16  C15   120.82  3.000
 3A2  H17   C17  C18   120.04  3.000
 3A2  H17   C17  C16   119.77  3.000
 3A2  C18   C17  C16   120.19  3.000
 3A2  H18   C18  C19   120.26  3.000
 3A2  C19   C18  C17   119.49  3.000
 3A2  H18   C18  C17   120.26  3.000
 3A2  H19   C19  C20   119.76  3.000
 3A2  C20   C19  C18   120.10  3.000
 3A2  H19   C19  C18   120.13  3.000
 3A2  H20   C20  C19   119.51  3.000
 3A2  H20   C20  C15   119.64  3.000
 3A2  C19   C20  C15   120.84  3.000
 3A2  C24   P21  O23   115.04  3.000
 3A2  C24   P21  O22   102.75  3.000
 3A2  O23   P21  O22   114.03  3.000
 3A2  C24   P21  C13   107.03  3.000
 3A2  O23   P21  C13   112.09  3.000
 3A2  O22   P21  C13   104.95  3.000
 3A2  HO22  O22  P21   113.49  3.000
 3A2  H24A  C24  H24   106.45  3.000
 3A2  H24A  C24  C25   110.45  3.000
 3A2  H24   C24  C25   110.03  3.000
 3A2  C25   C24  P21   113.23  3.000
 3A2  H24A  C24  P21   110.54  3.000
 3A2  H24   C24  P21   105.82  3.000
 3A2  H25A  C25  H25   105.79  3.000
 3A2  H25A  C25  C26   107.12  3.000
 3A2  H25   C25  C26   112.32  3.000
 3A2  H25A  C25  C24   108.61  3.000
 3A2  H25   C25  C24   110.77  3.000
 3A2  C26   C25  C24   111.91  3.000
 3A2  N28   C26  O27   121.23  3.000
 3A2  N28   C26  C25   117.20  3.000
 3A2  O27   C26  C25   121.49  3.000
 3A2  C32   N28  C29   112.87  3.000
 3A2  C32   N28  C26   126.51  3.000
 3A2  C29   N28  C26   119.79  3.000
 3A2  H29   C29  C30   111.13  3.000
 3A2  H29   C29  C33   106.76  3.000
 3A2  C30   C29  C33   110.88  3.000
 3A2  H29   C29  N28   111.00  3.000
 3A2  C30   C29  N28   103.24  3.000
 3A2  C33   C29  N28   113.91  3.000
 3A2  N35   C33  O34   122.45  3.000
 3A2  N35   C33  C29   117.01  3.000
 3A2  O34   C33  C29   120.46  3.000
 3A2  H30A  C30  H30   107.50  3.000
 3A2  H30A  C30  C31   110.25  3.000
 3A2  H30   C30  C31   113.79  3.000
 3A2  H30A  C30  C29   108.82  3.000
 3A2  H30   C30  C29   112.80  3.000
 3A2  C31   C30  C29   103.60  3.000
 3A2  H31A  C31  H31   107.54  3.000
 3A2  H31A  C31  C32   111.87  3.000
 3A2  H31   C31  C32   110.37  3.000
 3A2  H31A  C31  C30   113.07  3.000
 3A2  H31   C31  C30   110.91  3.000
 3A2  C32   C31  C30   103.09  3.000
 3A2  H32A  C32  H32   108.29  3.000
 3A2  H32A  C32  C31   112.18  3.000
 3A2  H32   C32  C31   111.11  3.000
 3A2  H32A  C32  N28   111.52  3.000
 3A2  H32   C32  N28   110.68  3.000
 3A2  C31   C32  N28   103.05  3.000
 3A2  HN35  N35  C36   117.93  3.000
 3A2  HN35  N35  C33   119.93  3.000
 3A2  C36   N35  C33   122.13  3.000
 3A2  H36   C36  C37   108.32  3.000
 3A2  H36   C36  C41   105.64  3.000
 3A2  C37   C36  C41   112.81  3.000
 3A2  H36   C36  N35   105.52  3.000
 3A2  C37   C36  N35   113.19  3.000
 3A2  C41   C36  N35   110.78  3.000
 3A2  O42   C41  O43   123.50  3.000
 3A2  O42   C41  C36   111.78  3.000
 3A2  O43   C41  C36   124.62  3.000
 3A2  H37A  C37  H37   106.48  3.000
 3A2  H37A  C37  C38   108.59  3.000
 3A2  H37   C37  C38   110.56  3.000
 3A2  H37A  C37  C36   107.18  3.000
 3A2  H37   C37  C36   110.09  3.000
 3A2  C38   C37  C36   113.63  3.000
 3A2  H38A  C38  H38   106.23  3.000
 3A2  H38A  C38  C39   109.15  3.000
 3A2  H38   C38  C39   109.20  3.000
 3A2  H38A  C38  C37   110.55  3.000
 3A2  H38   C38  C37   109.02  3.000
 3A2  C39   C38  C37   112.49  3.000
 3A2  H39A  C39  H39   106.09  3.000
 3A2  H39A  C39  C40   109.58  3.000
 3A2  H39   C39  C40   109.63  3.000
 3A2  H39A  C39  C38   109.37  3.000
 3A2  H39   C39  C38   109.30  3.000
 3A2  C40   C39  C38   112.65  3.000
 3A2  H40B  C40  H40A  107.48  3.000
 3A2  H40B  C40  H40   107.65  3.000
 3A2  H40A  C40  H40   107.64  3.000
 3A2  H40B  C40  C39   111.19  3.000
 3A2  H40A  C40  C39   111.10  3.000
 3A2  H40   C40  C39   111.58  3.000
 3A2  HO42  O42  C41   109.75  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  CONST_28  HO42  O42  C41  C36   180.00   0.0  0
 3A2  Var_01    C7    C8   C9   N5     26.84  30.0  1
 3A2  Var_02    C8    C9   N5   C6     -7.50  30.0  1
 3A2  Var_03    C9    C8   C7   C6    -35.85  30.0  1
 3A2  Var_04    C30   C31  C32  N28    32.26  30.0  1
 3A2  Var_05    C31   C32  N28  C29   -15.12  30.0  1
 3A2  Var_06    C32   C31  C30  C29   -37.78  30.0  1
 3A2  Var_07    C16   C15  C14  C13   -66.37  30.0  2
 3A2  Var_08    N5    C3   C2   N1    -67.22  30.0  3
 3A2  Var_09    N28   C26  C25  C24   152.38  30.0  3
 3A2  Var_10    C25   C24  P21  C13   142.46  30.0  1
 3A2  Var_11    C26   C25  C24  P21   -77.22  30.0  2
 3A2  Var_12    C39   C38  C37  C36  -179.85  30.0  3
 3A2  Var_13    C40   C39  C38  C37   177.19  30.0  3
 3A2  Var_14    HN1   N1   C2   C3    168.34  30.0  3
 3A2  Var_15    H40   C40  C39  C38   178.58  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
 3A2  chir_06  P21  O22  O23  C24  both

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-1  HO42  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

