# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Aug  5 00:11:48 2021
#   Inital geometry file: a 200 line input string
#   Ligand name: N~2~-{(2S)-3-[(R)-hydroxy{(1R)-2-phenyl-1-[(phenylacetyl)amino]ethyl}phosphoryl]-2-methylpropanoyl}-L-lysyl-D-serine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: C[C@H](C[P](O)(=O)[C@H](Cc1ccccc1)NC(=O)Cc2ccccc2)C(=O)N[C@@H](CCCCN)C(=O)N[C@H](CO)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
 3A1  3A1  N~2~-{(2S)-3-[(R)-hydroxy{(1R)-2-phenyl-1-[(phenylacetyl)amino]ethyl}phosphoryl]-2-methylpropanoyl}-L-lysyl-D-serine  peptide  83  42  .  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_3A1
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
 3A1  C11   C  C     0   0.554  15.0901  44.0556  25.3164
 3A1  C7    C  CH2   0  -0.663  16.5169  43.6010  25.0811
 3A1  C1    C  CR6   0   0.137  16.8904  42.5340  26.0762
 3A1  C2    C  CR16  0  -0.323  17.2500  41.2571  25.6615
 3A1  C3    C  CR16  0  -0.241  17.5905  40.2801  26.5904
 3A1  C4    C  CR16  0  -0.269  17.5696  40.5706  27.9469
 3A1  C5    C  CR16  0  -0.247  17.2075  41.8448  28.3697
 3A1  C6    C  CR16  0  -0.274  16.8725  42.8178  27.4410
 3A1  O12   O  O     0  -0.477  14.1549  43.2738  25.2822
 3A1  N13   N  NH1   0  -0.624  14.9508  45.3632  25.6068
 3A1  C15   C  CH1   0  -0.351  13.6879  45.9776  25.9200
 3A1  C16   C  CH2   0  -0.573  13.8092  46.8980  27.1411
 3A1  C17   C  CR6   0   0.168  14.3982  46.1633  28.3147
 3A1  C18   C  CR16  0  -0.363  15.7082  46.4001  28.7217
 3A1  C19   C  CR16  0  -0.255  16.2550  45.6976  29.7897
 3A1  C20   C  CR16  0  -0.265  15.5032  44.7417  30.4580
 3A1  C21   C  CR16  0  -0.236  14.1963  44.4957  30.0543
 3A1  C22   C  CR16  0  -0.299  13.6500  45.2037  28.9939
 3A1  P33   P  P     0   1.295  13.0574  46.7875  24.3947
 3A1  O36   O  OH1   0  -0.751  14.0150  48.0932  24.3675
 3A1  C37   C  CH2   0  -0.738  11.3579  47.3728  24.7150
 3A1  C39   C  CH1   0  -0.379  11.1042  48.8648  24.4786
 3A1  C40   C  CH3   0  -0.652   9.6052  49.1165  24.2939
 3A1  C45   C  C     0   0.593  11.5804  49.6992  25.6596
 3A1  O46   O  O     0  -0.498  11.2704  49.4077  26.8076
 3A1  OP3   O  O     0  -0.701  13.1628  45.9206  23.1854
 3A1  N48   N  NH1   0  -0.642  12.2880  50.7928  25.3501
 3A1  C50   C  CH1   0  -0.202  12.7329  51.7527  26.3295
 3A1  C67   C  C     0   0.553  13.1875  53.0013  25.5820
 3A1  O68   O  O     0  -0.472  13.3417  53.0114  24.3719
 3A1  C52   C  CH2   0  -0.446  13.8716  51.2245  27.2191
 3A1  C53   C  CH2   0  -0.454  15.1402  50.8735  26.4560
 3A1  C54   C  CH2   0  -0.435  16.1602  50.1534  27.3310
 3A1  C55   C  CH2   0  -0.284  17.1998  49.4053  26.5125
 3A1  N56   N  NH2   0  -0.787  18.1097  48.6640  27.3717
 3A1  N70   N  NH1   0  -0.638  13.4491  54.0544  26.3764
 3A1  C72   C  CH1   0  -0.258  13.9518  55.3088  25.8916
 3A1  C79   C  C     0   0.554  12.8839  56.3842  25.9824
 3A1  O81   O  O     0  -0.426  11.7850  56.2174  26.4404
 3A1  O80   O  OH1   0  -0.588  13.3240  57.5351  25.4977
 3A1  C74   C  CH2   0  -0.158  15.2280  55.7101  26.6537
 3A1  O75   O  OH1   0  -0.650  16.2196  54.7251  26.5444
 3A1  H7    H  HCH2  0   0.291  16.5830  43.2079  24.0645
 3A1  H7A   H  HCH2  0   0.275  17.2170  44.4379  25.1405
 3A1  H2    H  HCR6  0   0.252  17.2671  41.0221  24.6039
 3A1  H3    H  HCR6  0   0.255  17.8707  39.2911  26.2512
 3A1  H4    H  HCR6  0   0.255  17.8317  39.8100  28.6711
 3A1  H5    H  HCR6  0   0.249  17.1840  42.0820  29.4258
 3A1  H6    H  HCR6  0   0.264  16.5845  43.8047  27.7862
 3A1  HN13  H  HNH1  0   0.397  15.7655  45.9550  25.5719
 3A1  H15   H  HCH1  0   0.307  12.9768  45.1775  26.1414
 3A1  H16   H  HCH2  0   0.270  14.4283  47.7635  26.8950
 3A1  H16A  H  HCH2  0   0.278  12.8207  47.2889  27.3917
 3A1  H18   H  HCR6  0   0.290  16.3216  47.1391  28.2137
 3A1  H19   H  HCR6  0   0.251  17.2754  45.8963  30.0925
 3A1  H20   H  HCR6  0   0.252  15.9299  44.1931  31.2879
 3A1  H21   H  HCR6  0   0.253  13.5990  43.7541  30.5690
 3A1  H22   H  HCR6  0   0.247  12.6269  45.0074  28.6925
 3A1  HO36  H  HOH1  0   0.490  14.0888  48.5165  23.5021
 3A1  H37   H  HCH2  0   0.295  10.7231  46.7875  24.0464
 3A1  H37A  H  HCH2  0   0.289  11.0594  47.1063  25.7323
 3A1  H39   H  HCH1  0   0.263  11.6082  49.1892  23.5640
 3A1  H40   H  HCH3  0   0.245   9.4006  50.1740  24.1242
 3A1  H40A  H  HCH3  0   0.246   9.2375  48.5607  23.4315
 3A1  H40B  H  HCH3  0   0.235   9.0424  48.7938  25.1699
 3A1  HN48  H  HNH1  0   0.400  12.5193  50.9839  24.3868
 3A1  H50   H  HCH1  0   0.297  11.8916  52.0206  26.9776
 3A1  H52   H  HCH2  0   0.237  14.0756  51.9608  28.0014
 3A1  H52A  H  HCH2  0   0.255  13.5012  50.3380  27.7363
 3A1  H53   H  HCH2  0   0.239  14.8761  50.2259  25.6165
 3A1  H53A  H  HCH2  0   0.218  15.5926  51.7696  26.0180
 3A1  H54   H  HCH2  0   0.227  16.6540  50.8637  28.0027
 3A1  H54A  H  HCH2  0   0.213  15.6444  49.4367  27.9782
 3A1  H55   H  HCH2  0   0.206  16.6831  48.6878  25.8665
 3A1  H33   H  HCH2  0   0.201  17.7065  50.1109  25.8378
 3A1  HN56  H  HNH2  0   0.347  18.7557  48.1313  26.8040
 3A1  H35   H  HNH2  0   0.341  18.6793  49.3126  27.9015
 3A1  HN70  H  HNH1  0   0.413  13.1888  53.9966  27.3499
 3A1  H72   H  HCH1  0   0.309  14.2112  55.1839  24.8374
 3A1  HO80  H  HOH1  0   0.488  12.6417  58.2193  25.5779
 3A1  H74   H  HCH2  0   0.250  15.6322  56.6242  26.2209
 3A1  H74A  H  HCH2  0   0.225  14.9778  55.9236  27.6999
 3A1  HO75  H  HOH1  0   0.450  15.9744  53.9799  27.1007

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
 3A1  C11  C7    single    1.516  0.020  1.516
 3A1  C11  O12   double    1.219  0.020  1.219
 3A1  C7   C1    single    1.506  0.020  1.506
 3A1  C7   H7    single    0.970  0.020  1.090
 3A1  C7   H7A   single    0.970  0.020  1.090
 3A1  C1   C2    aromatic  1.390  0.020  1.390
 3A1  C1   C6    aromatic  1.394  0.020  1.394
 3A1  C2   C3    aromatic  1.390  0.020  1.390
 3A1  C2   H2    single    0.930  0.020  1.080
 3A1  C3   C4    aromatic  1.387  0.020  1.387
 3A1  C3   H3    single    0.930  0.020  1.080
 3A1  C4   C5    aromatic  1.390  0.020  1.390
 3A1  C4   H4    single    0.930  0.020  1.080
 3A1  C5   C6    aromatic  1.386  0.020  1.386
 3A1  C5   H5    single    0.930  0.020  1.080
 3A1  C6   H6    single    0.930  0.020  1.080
 3A1  N13  HN13  single    0.860  0.020  1.020
 3A1  C15  N13   single    1.439  0.020  1.439
 3A1  C15  C16   single    1.534  0.020  1.534
 3A1  C15  H15   single    0.970  0.020  1.090
 3A1  C16  C17   single    1.505  0.020  1.505
 3A1  C16  H16   single    0.970  0.020  1.090
 3A1  C16  H16A  single    0.970  0.020  1.090
 3A1  C17  C22   aromatic  1.394  0.020  1.394
 3A1  C17  C18   aromatic  1.392  0.020  1.392
 3A1  C18  C19   aromatic  1.390  0.020  1.390
 3A1  C18  H18   single    0.930  0.020  1.080
 3A1  C19  C20   aromatic  1.388  0.020  1.388
 3A1  C19  H19   single    0.930  0.020  1.080
 3A1  C20  H20   single    0.930  0.020  1.080
 3A1  C21  C20   aromatic  1.390  0.020  1.390
 3A1  C21  H21   single    0.930  0.020  1.080
 3A1  C22  C21   aromatic  1.387  0.020  1.387
 3A1  C22  H22   single    0.930  0.020  1.080
 3A1  P33  C15   single    1.839  0.020  1.839
 3A1  P33  O36   single    1.619  0.020  1.619
 3A1  O36  HO36  single    0.850  0.020  0.980
 3A1  C37  P33   single    1.826  0.020  1.826
 3A1  C37  H37   single    0.970  0.020  1.090
 3A1  C37  H37A  single    0.970  0.020  1.090
 3A1  C39  C37   single    1.532  0.020  1.532
 3A1  C39  C45   single    1.522  0.020  1.522
 3A1  C39  H39   single    0.970  0.020  1.090
 3A1  C40  C39   single    1.531  0.020  1.531
 3A1  C40  H40   single    0.970  0.020  1.090
 3A1  C40  H40A  single    0.970  0.020  1.090
 3A1  C40  H40B  single    0.970  0.020  1.090
 3A1  C45  O46   double    1.224  0.020  1.224
 3A1  OP3  P33   double    1.492  0.020  1.492
 3A1  N48  C50   single    1.442  0.020  1.442
 3A1  N48  HN48  single    0.860  0.020  1.020
 3A1  C50  C67   single    1.525  0.020  1.525
 3A1  C50  C52   single    1.539  0.020  1.539
 3A1  C50  H50   single    0.970  0.020  1.090
 3A1  C67  O68   double    1.220  0.020  1.220
 3A1  C52  C53   single    1.522  0.020  1.522
 3A1  C52  H52   single    0.970  0.020  1.090
 3A1  C52  H52A  single    0.970  0.020  1.090
 3A1  C53  C54   single    1.525  0.020  1.525
 3A1  C53  H53   single    0.970  0.020  1.090
 3A1  C53  H53A  single    0.970  0.020  1.090
 3A1  C54  C55   single    1.520  0.020  1.520
 3A1  C54  H54   single    0.970  0.020  1.090
 3A1  C54  H54A  single    0.970  0.020  1.090
 3A1  C55  N56   single    1.454  0.020  1.454
 3A1  C55  H55   single    0.970  0.020  1.090
 3A1  C55  H33   single    0.970  0.020  1.090
 3A1  N56  HN56  single    0.890  0.020  1.040
 3A1  N56  H35   single    0.890  0.020  1.040
 3A1  N70  C72   single    1.436  0.020  1.436
 3A1  N70  HN70  single    0.860  0.020  1.020
 3A1  C72  C79   single    1.518  0.020  1.518
 3A1  C72  C74   single    1.540  0.020  1.540
 3A1  C72  H72   single    0.970  0.020  1.090
 3A1  C79  O81   double    1.202  0.020  1.202
 3A1  C79  O80   single    1.324  0.020  1.324
 3A1  O80  HO80  single    0.850  0.020  0.980
 3A1  C74  O75   single    1.402  0.020  1.402
 3A1  C74  H74   single    0.970  0.020  1.090
 3A1  C74  H74A  single    0.970  0.020  1.090
 3A1  O75  HO75  single    0.850  0.020  0.980
 3A1  C11  N13   single    1.347  0.020  1.347
 3A1  C45  N48   single    1.339  0.020  1.339
 3A1  C67  N70   single    1.345  0.020  1.345

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
 3A1  N13   C11  O12   123.31  3.000
 3A1  N13   C11  C7    114.96  3.000
 3A1  O12   C11  C7    121.69  3.000
 3A1  H7A   C7   H7    106.71  3.000
 3A1  H7A   C7   C1    110.35  3.000
 3A1  H7    C7   C1    110.19  3.000
 3A1  H7A   C7   C11   111.41  3.000
 3A1  H7    C7   C11   108.02  3.000
 3A1  C1    C7   C11   110.08  3.000
 3A1  C6    C1   C2    118.84  3.000
 3A1  C6    C1   C7    119.96  3.000
 3A1  C2    C1   C7    121.19  3.000
 3A1  H2    C2   C3    119.72  3.000
 3A1  H2    C2   C1    119.64  3.000
 3A1  C3    C2   C1    120.64  3.000
 3A1  H3    C3   C4    120.10  3.000
 3A1  H3    C3   C2    119.74  3.000
 3A1  C4    C3   C2    120.16  3.000
 3A1  H4    C4   C5    120.23  3.000
 3A1  H4    C4   C3    120.23  3.000
 3A1  C5    C4   C3    119.54  3.000
 3A1  H5    C5   C6    119.63  3.000
 3A1  H5    C5   C4    120.20  3.000
 3A1  C6    C5   C4    120.16  3.000
 3A1  H6    C6   C5    119.32  3.000
 3A1  H6    C6   C1    120.02  3.000
 3A1  C5    C6   C1    120.66  3.000
 3A1  HN13  N13  C15   117.80  3.000
 3A1  C15   N13  C11   123.53  3.000
 3A1  HN13  N13  C11   118.63  3.000
 3A1  H15   C15  P33   105.51  3.000
 3A1  P33   C15  C16   115.04  3.000
 3A1  H15   C15  C16   109.23  3.000
 3A1  P33   C15  N13   107.97  3.000
 3A1  H15   C15  N13   107.61  3.000
 3A1  C16   C15  N13   111.11  3.000
 3A1  H16A  C16  H16   106.33  3.000
 3A1  H16A  C16  C17   110.50  3.000
 3A1  H16   C16  C17   109.92  3.000
 3A1  H16A  C16  C15   109.02  3.000
 3A1  H16   C16  C15   109.93  3.000
 3A1  C17   C16  C15   111.03  3.000
 3A1  C22   C17  C18   118.68  3.000
 3A1  C18   C17  C16   120.89  3.000
 3A1  C22   C17  C16   120.41  3.000
 3A1  H18   C18  C19   118.74  3.000
 3A1  H18   C18  C17   120.68  3.000
 3A1  C19   C18  C17   120.58  3.000
 3A1  H19   C19  C20   120.15  3.000
 3A1  H19   C19  C18   119.52  3.000
 3A1  C20   C19  C18   120.33  3.000
 3A1  H20   C20  C21   120.24  3.000
 3A1  C21   C20  C19   119.44  3.000
 3A1  H20   C20  C19   120.32  3.000
 3A1  H21   C21  C22   119.73  3.000
 3A1  C22   C21  C20   120.14  3.000
 3A1  H21   C21  C20   120.14  3.000
 3A1  H22   C22  C21   119.45  3.000
 3A1  H22   C22  C17   119.72  3.000
 3A1  C21   C22  C17   120.83  3.000
 3A1  OP3   P33  C37   113.22  3.000
 3A1  OP3   P33  O36   114.41  3.000
 3A1  C37   P33  O36   107.15  3.000
 3A1  OP3   P33  C15   113.10  3.000
 3A1  C37   P33  C15   108.35  3.000
 3A1  O36   P33  C15    99.58  3.000
 3A1  HO36  O36  P33   114.42  3.000
 3A1  H37A  C37  H37   106.29  3.000
 3A1  H37A  C37  C39   109.63  3.000
 3A1  H37   C37  C39   109.35  3.000
 3A1  C39   C37  P33   116.06  3.000
 3A1  H37A  C37  P33   109.83  3.000
 3A1  H37   C37  P33   105.18  3.000
 3A1  H39   C39  C45   110.00  3.000
 3A1  H39   C39  C40   107.55  3.000
 3A1  C45   C39  C40   108.04  3.000
 3A1  C40   C39  C37   109.93  3.000
 3A1  H39   C39  C37   109.99  3.000
 3A1  C45   C39  C37   111.24  3.000
 3A1  H40B  C40  H40A  108.10  3.000
 3A1  H40B  C40  H40   108.38  3.000
 3A1  H40A  C40  H40   107.96  3.000
 3A1  H40B  C40  C39   111.09  3.000
 3A1  H40A  C40  C39   109.99  3.000
 3A1  H40   C40  C39   111.21  3.000
 3A1  N48   C45  O46   123.03  3.000
 3A1  N48   C45  C39   115.70  3.000
 3A1  O46   C45  C39   121.18  3.000
 3A1  HN48  N48  C50   116.85  3.000
 3A1  HN48  N48  C45   119.77  3.000
 3A1  C50   N48  C45   123.37  3.000
 3A1  H50   C50  C52   108.08  3.000
 3A1  H50   C50  C67   108.59  3.000
 3A1  C52   C50  C67   110.12  3.000
 3A1  H50   C50  N48   109.13  3.000
 3A1  C52   C50  N48   113.11  3.000
 3A1  C67   C50  N48   107.71  3.000
 3A1  N70   C67  O68   123.70  3.000
 3A1  N70   C67  C50   114.18  3.000
 3A1  O68   C67  C50   122.06  3.000
 3A1  H52A  C52  H52   105.74  3.000
 3A1  H52A  C52  C53   109.47  3.000
 3A1  H52   C52  C53   111.01  3.000
 3A1  H52A  C52  C50   107.57  3.000
 3A1  H52   C52  C50   108.70  3.000
 3A1  C53   C52  C50   113.97  3.000
 3A1  H53A  C53  H53   106.11  3.000
 3A1  H53A  C53  C54   109.85  3.000
 3A1  H53   C53  C54   108.82  3.000
 3A1  H53A  C53  C52   110.87  3.000
 3A1  H53   C53  C52   108.69  3.000
 3A1  C54   C53  C52   112.27  3.000
 3A1  H54A  C54  H54   105.93  3.000
 3A1  H54A  C54  C55   108.57  3.000
 3A1  H54   C54  C55   109.94  3.000
 3A1  H54A  C54  C53   109.47  3.000
 3A1  H54   C54  C53   110.32  3.000
 3A1  C55   C54  C53   112.40  3.000
 3A1  H33   C55  H55   106.01  3.000
 3A1  H33   C55  N56   113.65  3.000
 3A1  H55   C55  N56   108.04  3.000
 3A1  H33   C55  C54   109.25  3.000
 3A1  H55   C55  C54   108.51  3.000
 3A1  N56   C55  C54   111.14  3.000
 3A1  H35   N56  HN56  105.76  3.000
 3A1  H35   N56  C55   109.54  3.000
 3A1  HN56  N56  C55   109.65  3.000
 3A1  HN70  N70  C72   117.77  3.000
 3A1  HN70  N70  C67   118.35  3.000
 3A1  C72   N70  C67   123.56  3.000
 3A1  H72   C72  C74   108.09  3.000
 3A1  H72   C72  C79   107.79  3.000
 3A1  C74   C72  C79   111.64  3.000
 3A1  H72   C72  N70   108.00  3.000
 3A1  C74   C72  N70   110.54  3.000
 3A1  C79   C72  N70   110.63  3.000
 3A1  O80   C79  O81   124.32  3.000
 3A1  O80   C79  C72   111.10  3.000
 3A1  O81   C79  C72   124.57  3.000
 3A1  HO80  O80  C79   110.44  3.000
 3A1  H74A  C74  H74   107.48  3.000
 3A1  H74A  C74  O75   111.87  3.000
 3A1  H74   C74  O75   107.23  3.000
 3A1  H74A  C74  C72   109.50  3.000
 3A1  H74   C74  C72   109.25  3.000
 3A1  O75   C74  C72   111.38  3.000
 3A1  HO75  O75  C74   108.60  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
 3A1  CONST_01  C4    C3   C2   C1      0.00   0.0  0
 3A1  CONST_02  C4    C5   C6   C1      0.00   0.0  0
 3A1  CONST_03  C5    C6   C1   C2      0.00   0.0  0
 3A1  CONST_04  C5    C4   C3   C2      0.00   0.0  0
 3A1  CONST_05  C6    C1   C2   C3      0.00   0.0  0
 3A1  CONST_06  C6    C5   C4   C3      0.00   0.0  0
 3A1  CONST_07  C20   C21  C22  C17     0.00   0.0  0
 3A1  CONST_08  C20   C19  C18  C17     0.00   0.0  0
 3A1  CONST_09  C21   C22  C17  C18     0.00   0.0  0
 3A1  CONST_10  C21   C20  C19  C18     0.00   0.0  0
 3A1  CONST_11  C22   C17  C18  C19     0.00   0.0  0
 3A1  CONST_12  C22   C21  C20  C19     0.00   0.0  0
 3A1  CONST_13  C3    C2   C1   C7    180.00   0.0  0
 3A1  CONST_14  C5    C6   C1   C7    180.00   0.0  0
 3A1  CONST_15  C21   C22  C17  C16   180.00   0.0  0
 3A1  CONST_16  C19   C18  C17  C16   180.00   0.0  0
 3A1  CONST_17  H3    C3   C2   C1    180.00   0.0  0
 3A1  CONST_18  H5    C5   C6   C1    180.00   0.0  0
 3A1  CONST_19  H6    C6   C1   C2    180.00   0.0  0
 3A1  CONST_20  H4    C4   C3   C2    180.00   0.0  0
 3A1  CONST_21  H2    C2   C3   C4    180.00   0.0  0
 3A1  CONST_22  H21   C21  C22  C17   180.00   0.0  0
 3A1  CONST_23  H19   C19  C18  C17   180.00   0.0  0
 3A1  CONST_24  H22   C22  C17  C18   180.00   0.0  0
 3A1  CONST_25  H20   C20  C19  C18   180.00   0.0  0
 3A1  CONST_26  H18   C18  C19  C20   180.00   0.0  0
 3A1  CONST_27  C15   N13  C11  C7    180.00   0.0  0
 3A1  CONST_28  C15   N13  C11  O12     0.00   0.0  0
 3A1  CONST_29  C50   N48  C45  C39   180.00   0.0  0
 3A1  CONST_30  C50   N48  C45  O46     0.00   0.0  0
 3A1  CONST_31  C72   N70  C67  C50   180.00   0.0  0
 3A1  CONST_32  C72   N70  C67  O68     0.00   0.0  0
 3A1  CONST_33  HN13  N13  C11  C7      0.00   0.0  0
 3A1  CONST_34  HN48  N48  C45  C39     0.00   0.0  0
 3A1  CONST_35  HN70  N70  C67  C50     0.00   0.0  0
 3A1  CONST_36  HO80  O80  C79  C72   180.00   0.0  0
 3A1  Var_01    C2    C1   C7   C11   118.84  30.0  2
 3A1  Var_02    C22   C17  C16  C15   -71.96  30.0  2
 3A1  Var_03    O12   C11  C7   C1    -57.80  30.0  1
 3A1  Var_04    C39   C37  P33  C15   123.90  30.0  1
 3A1  Var_05    C54   C53  C52  C50  -171.00  30.0  3
 3A1  Var_06    C55   C54  C53  C52   161.11  30.0  3
 3A1  Var_07    N56   C55  C54  C53  -176.57  30.0  3
 3A1  Var_08    HN56  N56  C55  C54   176.60  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
 3A1  chir_01  C15  N13  C16  P33  negativ
 3A1  chir_03  C39  C37  C45  C40  positiv
 3A1  chir_04  C50  N48  C52  C67  negativ
 3A1  chir_05  C72  N70  C74  C79  positiv
 3A1  chir_06  P33  O36  C37  OP3  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
 3A1  plan-1  C7    0.020
 3A1  plan-1  C1    0.020
 3A1  plan-1  C2    0.020
 3A1  plan-1  C3    0.020
 3A1  plan-1  C4    0.020
 3A1  plan-1  C5    0.020
 3A1  plan-1  C6    0.020
 3A1  plan-1  H2    0.020
 3A1  plan-1  H3    0.020
 3A1  plan-1  H4    0.020
 3A1  plan-1  H5    0.020
 3A1  plan-1  H6    0.020
 3A1  plan-2  C16   0.020
 3A1  plan-2  C17   0.020
 3A1  plan-2  C18   0.020
 3A1  plan-2  C19   0.020
 3A1  plan-2  C20   0.020
 3A1  plan-2  C21   0.020
 3A1  plan-2  C22   0.020
 3A1  plan-2  H18   0.020
 3A1  plan-2  H19   0.020
 3A1  plan-2  H20   0.020
 3A1  plan-2  H21   0.020
 3A1  plan-2  H22   0.020
 3A1  plan-3  C11   0.020
 3A1  plan-3  C7    0.020
 3A1  plan-3  O12   0.020
 3A1  plan-3  N13   0.020
 3A1  plan-3  C15   0.020
 3A1  plan-3  HN13  0.020
 3A1  plan-4  C39   0.020
 3A1  plan-4  C45   0.020
 3A1  plan-4  O46   0.020
 3A1  plan-4  N48   0.020
 3A1  plan-4  C50   0.020
 3A1  plan-4  HN48  0.020
 3A1  plan-5  C50   0.020
 3A1  plan-5  C67   0.020
 3A1  plan-5  O68   0.020
 3A1  plan-5  N70   0.020
 3A1  plan-5  C72   0.020
 3A1  plan-5  HN70  0.020
 3A1  plan-6  C72   0.020
 3A1  plan-6  C79   0.020
 3A1  plan-6  O81   0.020
 3A1  plan-6  O80   0.020
 3A1  plan-6  HO80  0.020

