# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Wed May 27 03:20:58 2020
#   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  81  42  .  2022-03-10  2022-03-10
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

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   0.570   -5.3955   0.0309  -0.3893
 3A1  C7    C  CH2    0  -0.689   -6.6230  -0.8585  -0.5347
 3A1  C1    C  CR6    0   0.154   -7.7547  -0.1755  -1.2409
 3A1  C2    C  CR16   0  -0.305   -7.9985  -0.4136  -2.5901
 3A1  C3    C  CR16   0  -0.242   -9.0355   0.2336  -3.2508
 3A1  C4    C  CR16   0  -0.271   -9.8439   1.1309  -2.5665
 3A1  C5    C  CR16   0  -0.247   -9.6094   1.3742  -1.2185
 3A1  C6    C  CR16   0  -0.290   -8.5715   0.7267  -0.5636
 3A1  O12   O  O      0  -0.480   -5.4747   1.2479  -0.3676
 3A1  N13   N  NH1    0  -0.630   -4.2436  -0.6474  -0.2572
 3A1  C15   C  CH1    0  -0.311   -2.9814  -0.0568   0.1296
 3A1  C16   C  CH2    0  -0.538   -2.6648  -0.3958   1.5947
 3A1  C17   C  CR6    0   0.158   -3.7928  -0.0085   2.5073
 3A1  C18   C  CR16   0  -0.294   -3.9057   1.2969   2.9796
 3A1  C19   C  CR16   0  -0.242   -4.9825   1.6825   3.7650
 3A1  C20   C  CR16   0  -0.272   -5.9740   0.7643   4.0880
 3A1  C21   C  CR16   0  -0.238   -5.8713  -0.5412   3.6282
 3A1  C22   C  CR16   0  -0.315   -4.7879  -0.9221   2.8470
 3A1  P33   P  P      0   1.194   -1.7128  -0.6674  -1.0914
 3A1  O36   O  OP    -1  -0.818   -1.5833  -2.1646  -0.8804
 3A1  C37   C  CH2    0  -0.713   -0.1610   0.1458  -0.5270
 3A1  C39   C  CH1    0  -0.387    1.0871  -0.3928  -1.2267
 3A1  C40   C  CH3    0  -0.650    1.1446  -0.0430  -2.7175
 3A1  C45   C  C      0   0.590    2.3446   0.1574  -0.5796
 3A1  O46   O  O      0  -0.501    2.4684   1.3327  -0.2637
 3A1  OP3   O  O      0  -0.802   -2.1133  -0.1463  -2.4544
 3A1  N48   N  NH1    0  -0.638    3.3375  -0.7340  -0.4053
 3A1  C50   C  CH1    0  -0.189    4.6677  -0.3184  -0.0483
 3A1  C67   C  C      0   0.554    5.2634   0.5687  -1.1467
 3A1  O68   O  O      0  -0.503    4.9480   0.4296  -2.3211
 3A1  C52   C  CH2    0  -0.453    5.5648  -1.5391   0.1655
 3A1  C53   C  CH2    0  -0.422    5.1259  -2.4138   1.3338
 3A1  C54   C  CH2    0  -0.428    6.0720  -3.5845   1.5676
 3A1  C55   C  CH2    0  -0.271    5.6255  -4.4742   2.7171
 3A1  N56   N  NH2    0  -0.800    6.5610  -5.5716   2.9231
 3A1  N70   N  NH1    0  -0.630    6.1748   1.4400  -0.7129
 3A1  C72   C  CH1    0  -0.241    6.9386   2.3251  -1.5596
 3A1  C79   C  C      0   0.426    7.5802   3.4430  -0.6966
 3A1  O81   O  O      0  -0.596    7.4030   3.3853   0.5351
 3A1  O80   O  OC    -1  -0.605    8.2167   4.3027  -1.3288
 3A1  C74   C  CH2    0  -0.153    8.0069   1.5866  -2.3496
 3A1  O75   O  OH1    0  -0.673    8.9429   1.0480  -1.4430
 3A1  H7    H  HCH2   0   0.274   -6.3596  -1.7906  -1.0388
 3A1  H7A   H  HCH2   0   0.290   -6.9244  -1.1347   0.4812
 3A1  H2    H  HCR6   0   0.248   -7.3739  -1.1142  -3.1321
 3A1  H3    H  HCR6   0   0.253   -9.2122   0.0338  -4.2999
 3A1  H4    H  HCR6   0   0.253  -10.6540   1.6337  -3.0787
 3A1  H5    H  HCR6   0   0.252  -10.2371   2.0691  -0.6753
 3A1  H6    H  HCR6   0   0.242   -8.3989   0.9189   0.4884
 3A1  HN13  H  HNH1   0   0.387   -4.2776  -1.6548  -0.2912
 3A1  H15   H  HCH1   0   0.259   -3.0791   1.0248   0.0230
 3A1  H16   H  HCH2   0   0.243   -2.4587  -1.4666   1.6759
 3A1  H16A  H  HCH2   0   0.253   -1.7530   0.1259   1.8936
 3A1  H18   H  HCR6   0   0.239   -3.1406   2.0225   2.7269
 3A1  H19   H  HCR6   0   0.248   -5.0487   2.7016   4.1251
 3A1  H20   H  HCR6   0   0.248   -6.8169   1.0632   4.6981
 3A1  H21   H  HCR6   0   0.248   -6.6341  -1.2675   3.8796
 3A1  H22   H  HCR6   0   0.242   -4.7159  -1.9453   2.4964
 3A1  H37   H  HCH2   0   0.241   -0.2411   1.2267  -0.6678
 3A1  H37A  H  HCH2   0   0.252   -0.0601  -0.0235   0.5486
 3A1  H39   H  HCH1   0   0.247    1.0900  -1.4830  -1.1271
 3A1  H40   H  HCH3   0   0.229    2.0755  -0.3918  -3.1667
 3A1  H40A  H  HCH3   0   0.243    0.3118  -0.4946  -3.2514
 3A1  H40B  H  HCH3   0   0.220    1.0860   1.0366  -2.8618
 3A1  HN48  H  HNH1   0   0.398    3.2174  -1.6609  -0.7819
 3A1  H50   H  HCH1   0   0.262    4.6289   0.2471   0.8884
 3A1  H52   H  HCH2   0   0.237    5.5969  -2.1298  -0.7564
 3A1  H52A  H  HCH2   0   0.248    6.5832  -1.1832   0.3410
 3A1  H53   H  HCH2   0   0.220    5.0688  -1.8009   2.2393
 3A1  H53A  H  HCH2   0   0.221    4.1158  -2.7964   1.1598
 3A1  H54   H  HCH2   0   0.214    6.1398  -4.1834   0.6523
 3A1  H54A  H  HCH2   0   0.216    7.0809  -3.2131   1.7719
 3A1  H55   H  HCH2   0   0.211    5.5872  -3.8797   3.6344
 3A1  H33   H  HCH2   0   0.187    4.5952  -4.8089   2.5264
 3A1  HN56  H  HNH2   0   0.345    6.2422  -6.1433   3.6949
 3A1  H35   H  HNH2   0   0.336    6.5396  -6.1785   2.1123
 3A1  HN70  H  HNH1   0   0.384    6.3413   1.5561   0.2768
 3A1  H72   H  HCH1   0   0.249    6.2686   2.8017  -2.2834
 3A1  H74   H  HCH2   0   0.206    7.5374   0.8033  -2.9558
 3A1  H74A  H  HCH2   0   0.195    8.4708   2.2964  -3.0442
 3A1  HO75  H  HOH1   0   0.452    9.5745   0.5240  -1.9429

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    1.523  0.020  1.523
 3A1  C11  O12   double    1.220  0.020  1.220
 3A1  C7   C1    single    1.499  0.020  1.499
 3A1  C7   H7    single    0.970  0.020  1.090
 3A1  C7   H7A   single    0.970  0.020  1.090
 3A1  C1   C2    aromatic  1.392  0.020  1.392
 3A1  C1   C6    aromatic  1.393  0.020  1.393
 3A1  C2   C3    aromatic  1.389  0.020  1.389
 3A1  C2   H2    single    0.930  0.020  1.080
 3A1  C3   C4    aromatic  1.388  0.020  1.388
 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  1.388  0.020  1.388
 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    1.446  0.020  1.446
 3A1  C15  C16   single    1.537  0.020  1.537
 3A1  C15  H15   single    0.970  0.020  1.090
 3A1  C16  C17   single    1.502  0.020  1.502
 3A1  C16  H16   single    0.970  0.020  1.090
 3A1  C16  H16A  single    0.970  0.020  1.090
 3A1  C17  C22   aromatic  1.393  0.020  1.393
 3A1  C17  C18   aromatic  1.393  0.020  1.393
 3A1  C18  C19   aromatic  1.387  0.020  1.387
 3A1  C18  H18   single    0.930  0.020  1.080
 3A1  C19  C20   aromatic  1.389  0.020  1.389
 3A1  C19  H19   single    0.930  0.020  1.080
 3A1  C20  H20   single    0.930  0.020  1.080
 3A1  C21  C20   aromatic  1.388  0.020  1.388
 3A1  C21  H21   single    0.930  0.020  1.080
 3A1  C22  C21   aromatic  1.389  0.020  1.389
 3A1  C22  H22   single    0.930  0.020  1.080
 3A1  P33  C15   single    1.864  0.020  1.864
 3A1  P33  O36   deloc     1.518  0.020  1.518
 3A1  C37  P33   single    1.841  0.020  1.841
 3A1  C37  H37   single    0.970  0.020  1.090
 3A1  C37  H37A  single    0.970  0.020  1.090
 3A1  C39  C37   single    1.529  0.020  1.529
 3A1  C39  C45   single    1.517  0.020  1.517
 3A1  C39  H39   single    0.970  0.020  1.090
 3A1  C40  C39   single    1.532  0.020  1.532
 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    1.223  0.020  1.223
 3A1  OP3  P33   deloc     1.513  0.020  1.513
 3A1  N48  C50   single    1.439  0.020  1.439
 3A1  N48  HN48  single    0.890  0.020  1.040
 3A1  C50  C67   single    1.532  0.020  1.532
 3A1  C50  C52   single    1.530  0.020  1.530
 3A1  C50  H50   single    0.970  0.020  1.090
 3A1  C67  O68   double    1.224  0.020  1.224
 3A1  C52  C53   single    1.524  0.020  1.524
 3A1  C52  H52   single    0.970  0.020  1.090
 3A1  C52  H52A  single    0.970  0.020  1.090
 3A1  C53  C54   single    1.523  0.020  1.523
 3A1  C53  H53   single    0.970  0.020  1.090
 3A1  C53  H53A  single    0.970  0.020  1.090
 3A1  C54  C55   single    1.521  0.020  1.521
 3A1  C54  H54   single    0.970  0.020  1.090
 3A1  C54  H54A  single    0.970  0.020  1.090
 3A1  C55  N56   single    1.457  0.020  1.457
 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    1.443  0.020  1.443
 3A1  N70  HN70  single    0.860  0.020  1.020
 3A1  C72  C79   single    1.551  0.020  1.551
 3A1  C72  C74   single    1.520  0.020  1.520
 3A1  C72  H72   single    0.970  0.020  1.090
 3A1  C79  O81   deloc     1.246  0.020  1.246
 3A1  C79  O80   deloc     1.242  0.020  1.242
 3A1  C74  O75   single    1.410  0.020  1.410
 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    1.343  0.020  1.343
 3A1  C45  N48   single    1.346  0.020  1.346
 3A1  C67  N70   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
 3A1  N13   C11  O12   123.90  3.000
 3A1  N13   C11  C7    113.93  3.000
 3A1  O12   C11  C7    122.15  3.000
 3A1  H7A   C7   H7    106.22  3.000
 3A1  H7A   C7   C1    110.14  3.000
 3A1  H7    C7   C1    110.71  3.000
 3A1  H7A   C7   C11   106.30  3.000
 3A1  H7    C7   C11   110.38  3.000
 3A1  C1    C7   C11   112.80  3.000
 3A1  C6    C1   C2    118.66  3.000
 3A1  C6    C1   C7    120.59  3.000
 3A1  C2    C1   C7    120.75  3.000
 3A1  H2    C2   C3    119.57  3.000
 3A1  H2    C2   C1    119.63  3.000
 3A1  C3    C2   C1    120.80  3.000
 3A1  H3    C3   C4    120.13  3.000
 3A1  H3    C3   C2    119.78  3.000
 3A1  C4    C3   C2    120.09  3.000
 3A1  H4    C4   C5    120.27  3.000
 3A1  H4    C4   C3    120.19  3.000
 3A1  C5    C4   C3    119.54  3.000
 3A1  H5    C5   C6    119.76  3.000
 3A1  H5    C5   C4    120.08  3.000
 3A1  C6    C5   C4    120.15  3.000
 3A1  H6    C6   C5    119.65  3.000
 3A1  H6    C6   C1    119.59  3.000
 3A1  C5    C6   C1    120.76  3.000
 3A1  HN13  N13  C15   116.51  3.000
 3A1  C15   N13  C11   124.64  3.000
 3A1  HN13  N13  C11   118.18  3.000
 3A1  H15   C15  P33   108.77  3.000
 3A1  P33   C15  C16   114.33  3.000
 3A1  H15   C15  C16   109.28  3.000
 3A1  P33   C15  N13   106.57  3.000
 3A1  H15   C15  N13   107.49  3.000
 3A1  C16   C15  N13   110.16  3.000
 3A1  H16A  C16  H16   106.86  3.000
 3A1  H16A  C16  C17   109.73  3.000
 3A1  H16   C16  C17   110.42  3.000
 3A1  H16A  C16  C15   109.12  3.000
 3A1  H16   C16  C15   109.01  3.000
 3A1  C17   C16  C15   111.58  3.000
 3A1  C22   C17  C18   118.30  3.000
 3A1  C18   C17  C16   120.57  3.000
 3A1  C22   C17  C16   121.04  3.000
 3A1  H18   C18  C19   119.58  3.000
 3A1  H18   C18  C17   119.40  3.000
 3A1  C19   C18  C17   121.02  3.000
 3A1  H19   C19  C20   120.07  3.000
 3A1  H19   C19  C18   119.81  3.000
 3A1  C20   C19  C18   120.12  3.000
 3A1  H20   C20  C21   120.27  3.000
 3A1  C21   C20  C19   119.46  3.000
 3A1  H20   C20  C19   120.27  3.000
 3A1  H21   C21  C22   119.74  3.000
 3A1  C22   C21  C20   120.13  3.000
 3A1  H21   C21  C20   120.12  3.000
 3A1  H22   C22  C21   119.51  3.000
 3A1  H22   C22  C17   119.52  3.000
 3A1  C21   C22  C17   120.97  3.000
 3A1  OP3   P33  C37   110.31  3.000
 3A1  OP3   P33  O36   119.18  3.000
 3A1  C37   P33  O36   108.74  3.000
 3A1  OP3   P33  C15   107.28  3.000
 3A1  C37   P33  C15   103.20  3.000
 3A1  O36   P33  C15   106.88  3.000
 3A1  H37A  C37  H37   106.65  3.000
 3A1  H37A  C37  C39   108.69  3.000
 3A1  H37   C37  C39   110.45  3.000
 3A1  C39   C37  P33   113.10  3.000
 3A1  H37A  C37  P33   108.11  3.000
 3A1  H37   C37  P33   109.61  3.000
 3A1  H39   C39  C45   108.67  3.000
 3A1  H39   C39  C40   108.40  3.000
 3A1  C45   C39  C40   107.52  3.000
 3A1  C40   C39  C37   113.30  3.000
 3A1  H39   C39  C37   108.14  3.000
 3A1  C45   C39  C37   110.71  3.000
 3A1  H40B  C40  H40A  107.76  3.000
 3A1  H40B  C40  H40   107.92  3.000
 3A1  H40A  C40  H40   108.58  3.000
 3A1  H40B  C40  C39   110.65  3.000
 3A1  H40A  C40  C39   110.74  3.000
 3A1  H40   C40  C39   111.08  3.000
 3A1  N48   C45  O46   121.89  3.000
 3A1  N48   C45  C39   115.24  3.000
 3A1  O46   C45  C39   122.84  3.000
 3A1  HN48  N48  C50   117.95  3.000
 3A1  HN48  N48  C45   118.23  3.000
 3A1  C50   N48  C45   121.54  3.000
 3A1  H50   C50  C52   108.26  3.000
 3A1  H50   C50  C67   109.15  3.000
 3A1  C52   C50  C67   109.52  3.000
 3A1  H50   C50  N48   109.19  3.000
 3A1  C52   C50  N48   110.27  3.000
 3A1  C67   C50  N48   110.41  3.000
 3A1  N70   C67  O68   124.23  3.000
 3A1  N70   C67  C50   114.25  3.000
 3A1  O68   C67  C50   121.46  3.000
 3A1  H52A  C52  H52   106.46  3.000
 3A1  H52A  C52  C53   109.40  3.000
 3A1  H52   C52  C53   110.13  3.000
 3A1  H52A  C52  C50   108.00  3.000
 3A1  H52   C52  C50   109.26  3.000
 3A1  C53   C52  C50   113.34  3.000
 3A1  H53A  C53  H53   106.21  3.000
 3A1  H53A  C53  C54   109.21  3.000
 3A1  H53   C53  C54   109.61  3.000
 3A1  H53A  C53  C52   110.17  3.000
 3A1  H53   C53  C52   109.13  3.000
 3A1  C54   C53  C52   112.33  3.000
 3A1  H54A  C54  H54   106.53  3.000
 3A1  H54A  C54  C55   109.16  3.000
 3A1  H54   C54  C55   109.26  3.000
 3A1  H54A  C54  C53   109.90  3.000
 3A1  H54   C54  C53   109.28  3.000
 3A1  C55   C54  C53   112.54  3.000
 3A1  H33   C55  H55   106.14  3.000
 3A1  H33   C55  N56   113.38  3.000
 3A1  H55   C55  N56   108.27  3.000
 3A1  H33   C55  C54   108.78  3.000
 3A1  H55   C55  C54   109.04  3.000
 3A1  N56   C55  C54   111.04  3.000
 3A1  H35   N56  HN56  105.39  3.000
 3A1  H35   N56  C55   108.95  3.000
 3A1  HN56  N56  C55   109.34  3.000
 3A1  HN70  N70  C72   114.64  3.000
 3A1  HN70  N70  C67   120.43  3.000
 3A1  C72   N70  C67   124.86  3.000
 3A1  H72   C72  C74   107.32  3.000
 3A1  H72   C72  C79   107.88  3.000
 3A1  C74   C72  C79   110.40  3.000
 3A1  H72   C72  N70   109.31  3.000
 3A1  C74   C72  N70   112.26  3.000
 3A1  C79   C72  N70   109.54  3.000
 3A1  O80   C79  O81   127.45  3.000
 3A1  O80   C79  C72   115.31  3.000
 3A1  O81   C79  C72   117.25  3.000
 3A1  H74A  C74  H74   107.07  3.000
 3A1  H74A  C74  O75   111.95  3.000
 3A1  H74   C74  O75   111.52  3.000
 3A1  H74A  C74  C72   108.19  3.000
 3A1  H74   C74  C72   109.49  3.000
 3A1  O75   C74  C72   108.54  3.000
 3A1  HO75  O75  C74   108.07  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  Var_01    C2    C1   C7   C11    99.86  30.0  2
 3A1  Var_02    C22   C17  C16  C15    92.90  30.0  2
 3A1  Var_03    O12   C11  C7   C1     26.00  30.0  2
 3A1  Var_04    C39   C37  P33  C15   169.82  30.0  1
 3A1  Var_05    C54   C53  C52  C50  -177.26  30.0  3
 3A1  Var_06    C55   C54  C53  C52  -179.01  30.0  3
 3A1  Var_07    N56   C55  C54  C53  -179.27  30.0  3
 3A1  Var_08    HN56  N56  C55  C54   179.72  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

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

