# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun May  3 19:38:45 2020
#   Inital geometry file: a 181 line input string
#   Ligand name: (2S)-2-(4-propoxy-3-{[({4-[(3S,5S,7S)-tricyclo[3.3.1.1~3,7~]dec-1-yl]phenyl}carbonyl)amino]methyl}benzyl)butanoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCCOc1ccc(C[C@H](CC)C(O)=O)cc1CNC(=O)c2ccc(cc2)C34CC5CC(CC(C5)C3)C4
#
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
 S44  S44  '(2S)-2-(4-propoxy-3-{[({4-[(3S,5S,7S)-tricyclo[3.3.1.1~3,7~]dec-1-yl]phenyl}carbonyl)amino]methyl}benzyl)butanoic acid'  ligand  77  37  .  2021-08-23  2021-08-23  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_S44
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
 S44  O33   O  OC    -1  -0.619   4.3282   3.3714   1.7657
 S44  O34   O  O      0  -0.616   6.2759   2.4859   2.3812
 S44  C1    C  C      0   0.422   5.4672   2.9179   1.5320
 S44  C2    C  CH1    0  -0.319   5.9500   2.9227   0.0690
 S44  C3    C  CH2    0  -0.424   7.0677   3.9610  -0.0935
 S44  C4    C  CH3    0  -0.670   7.4704   4.2295  -1.5382
 S44  C5    C  CH2    0  -0.497   6.4113   1.5265  -0.3637
 S44  C6    C  CR6    0   0.132   5.3214   0.4948  -0.2797
 S44  C7    C  CR16   0  -0.368   4.4235   0.3171  -1.3325
 S44  C8    C  CR6    0   0.024   3.3892  -0.6044  -1.2851
 S44  C9    C  CR6    0   0.349   3.2338  -1.3880  -0.1311
 S44  C10   C  CR16   0  -0.368   4.1161  -1.2275   0.9314
 S44  C11   C  CR16   0  -0.303   5.1434  -0.2929   0.8488
 S44  O37   O  O2     0  -0.466   2.2174  -2.2705  -0.1469
 S44  C30   C  CH2    0  -0.163   1.9237  -3.0178   1.0196
 S44  C31   C  CH2    0  -0.453   0.6230  -3.7609   0.7960
 S44  C32   C  CH3    0  -0.673   0.2771  -4.6346   1.9939
 S44  C12   C  CH2    0  -0.356   2.4605  -0.7732  -2.4590
 S44  N35   N  NH1    0  -0.636   1.0855  -0.4899  -2.1140
 S44  C13   C  C      0   0.549   0.0902  -1.3897  -2.1953
 S44  O36   O  O      0  -0.494   0.1948  -2.4617  -2.7765
 S44  C14   C  CR6    0  -0.056  -1.1947  -0.9917  -1.5470
 S44  C15   C  CR16   0  -0.259  -2.3884  -1.5103  -2.0449
 S44  C16   C  CR16   0  -0.307  -3.5972  -1.1779  -1.4627
 S44  C17   C  CR6    0   0.223  -3.6690  -0.3323  -0.3505
 S44  C18   C  CR16   0  -0.339  -2.4674   0.1573   0.1548
 S44  C19   C  CR16   0  -0.265  -1.2501  -0.1642  -0.4320
 S44  C20   C  CT     0  -0.179  -5.0203   0.0067   0.2524
 S44  C21   C  CH2    0  -0.427  -4.9138   0.9595   1.4528
 S44  C22   C  CH1    0  -0.246  -6.2994   1.2752   2.0216
 S44  C23   C  CH2    0  -0.416  -6.9654  -0.0218   2.4841
 S44  C24   C  CH1    0  -0.247  -7.1030  -0.9699   1.2930
 S44  C25   C  CH2    0  -0.402  -5.7163  -1.2840   0.7286
 S44  C26   C  CH2    0  -0.403  -5.9071   0.6863  -0.8120
 S44  C27   C  CH1    0  -0.247  -7.2949   0.9922  -0.2459
 S44  C28   C  CH2    0  -0.419  -7.9570  -0.3109   0.2071
 S44  C29   C  CH2    0  -0.416  -7.1608   1.9387   0.9467
 S44  H2    H  HCH1   0   0.193   5.1128   3.2217  -0.5735
 S44  H3    H  HCH2   0   0.217   6.7388   4.9039   0.3549
 S44  H3A   H  HCH2   0   0.208   7.9408   3.6389   0.4812
 S44  H4    H  HCH3   0   0.227   8.2256   5.0147  -1.5953
 S44  H4A   H  HCH3   0   0.219   7.8875   3.3460  -2.0221
 S44  H4B   H  HCH3   0   0.214   6.6133   4.5548  -2.1317
 S44  H5    H  HCH2   0   0.231   6.7824   1.5653  -1.3912
 S44  H5A   H  HCH2   0   0.224   7.2561   1.2261   0.2611
 S44  H7    H  HCR6   0   0.236   4.5356   0.9185  -2.2297
 S44  H10   H  HCR6   0   0.270   4.0301  -1.8276   1.8277
 S44  H11   H  HCR6   0   0.243   5.8139  -0.1752   1.6906
 S44  H30   H  HCH2   0   0.214   2.7365  -3.7227   1.2348
 S44  H30A  H  HCH2   0   0.214   1.8284  -2.3523   1.8856
 S44  H31   H  HCH2   0   0.231  -0.1770  -3.0378   0.6183
 S44  H31A  H  HCH2   0   0.229   0.7013  -4.3751  -0.1040
 S44  H32   H  HCH3   0   0.238  -0.6760  -5.1408   1.8441
 S44  H32A  H  HCH3   0   0.223   1.0352  -5.4015   2.1604
 S44  H32B  H  HCH3   0   0.223   0.1959  -4.0449   2.9087
 S44  H12   H  HCH2   0   0.259   2.7830  -0.1117  -3.2667
 S44  H12A  H  HCH2   0   0.261   2.5035  -1.7895  -2.8490
 S44  HN35  H  HNH1   0   0.400   0.8984   0.4066  -1.6957
 S44  H15   H  HCR6   0   0.253  -2.3727  -2.1724  -2.9008
 S44  H16   H  HCR6   0   0.247  -4.5028  -1.5932  -1.8874
 S44  H18   H  HCR6   0   0.255  -2.4575   0.7986   1.0249
 S44  H19   H  HCR6   0   0.250  -0.3434   0.2239   0.0164
 S44  H21   H  HCH2   0   0.228  -4.2953   0.5111   2.2380
 S44  H21A  H  HCH2   0   0.229  -4.4196   1.8896   1.1516
 S44  H22   H  HCH1   0   0.224  -6.1858   1.9547   2.8714
 S44  H23   H  HCH2   0   0.222  -6.3655  -0.4905   3.2711
 S44  H23A  H  HCH2   0   0.222  -7.9487   0.1904   2.9169
 S44  H24   H  HCH1   0   0.225  -7.5749  -1.9032   1.6150
 S44  H25   H  HCH2   0   0.229  -5.8108  -1.9932  -0.0994
 S44  H25A  H  HCH2   0   0.228  -5.0989  -1.7708   1.4910
 S44  H26   H  HCH2   0   0.229  -5.4219   1.6087  -1.1483
 S44  H26A  H  HCH2   0   0.229  -6.0022   0.0447  -1.6928
 S44  H27   H  HCH1   0   0.225  -7.9015   1.4631  -1.0253
 S44  H28   H  HCH2   0   0.221  -8.0725  -0.9910  -0.6434
 S44  H28A  H  HCH2   0   0.224  -8.9627  -0.1100   0.5901
 S44  H29   H  HCH2   0   0.222  -8.1487   2.1804   1.3514
 S44  H29A  H  HCH2   0   0.222  -6.7095   2.8848   0.6312

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
 S44  O33  C1    deloc     1.248  0.020  1.248
 S44  O34  C1    deloc     1.250  0.020  1.250
 S44  C1   C2    single    1.541  0.020  1.541
 S44  C2   C3    single    1.534  0.020  1.534
 S44  C2   C5    single    1.533  0.020  1.533
 S44  C3   C4    single    1.524  0.020  1.524
 S44  C5   C6    single    1.503  0.020  1.503
 S44  C6   C7    aromatic  1.395  0.020  1.395
 S44  C6   C11   aromatic  1.388  0.020  1.388
 S44  C7   C8    aromatic  1.386  0.020  1.386
 S44  C8   C9    aromatic  1.404  0.020  1.404
 S44  C8   C12   single    1.506  0.020  1.506
 S44  C9   C10   aromatic  1.390  0.020  1.390
 S44  C9   O37   single    1.346  0.020  1.346
 S44  C10  C11   aromatic  1.391  0.020  1.391
 S44  O37  C30   single    1.416  0.020  1.416
 S44  C30  C31   single    1.515  0.020  1.515
 S44  C31  C32   single    1.522  0.020  1.522
 S44  C12  N35   single    1.446  0.020  1.446
 S44  N35  C13   single    1.344  0.020  1.344
 S44  C13  O36   double    1.224  0.020  1.224
 S44  C13  C14   single    1.493  0.020  1.493
 S44  C14  C15   aromatic  1.393  0.020  1.393
 S44  C14  C19   aromatic  1.390  0.020  1.390
 S44  C15  C16   aromatic  1.382  0.020  1.382
 S44  C16  C17   aromatic  1.399  0.020  1.399
 S44  C17  C18   aromatic  1.392  0.020  1.392
 S44  C17  C20   single    1.518  0.020  1.518
 S44  C18  C19   aromatic  1.389  0.020  1.389
 S44  C20  C21   single    1.536  0.020  1.536
 S44  C20  C25   single    1.542  0.020  1.542
 S44  C20  C26   single    1.543  0.020  1.543
 S44  C21  C22   single    1.531  0.020  1.531
 S44  C22  C23   single    1.530  0.020  1.530
 S44  C22  C29   single    1.529  0.020  1.529
 S44  C23  C24   single    1.529  0.020  1.529
 S44  C24  C25   single    1.530  0.020  1.530
 S44  C24  C28   single    1.531  0.020  1.531
 S44  C26  C27   single    1.530  0.020  1.530
 S44  C27  C28   single    1.530  0.020  1.530
 S44  C27  C29   single    1.528  0.020  1.528
 S44  C2   H2    single    0.970  0.020  1.090
 S44  C3   H3    single    0.970  0.020  1.090
 S44  C3   H3A   single    0.970  0.020  1.090
 S44  C4   H4    single    0.970  0.020  1.090
 S44  C4   H4A   single    0.970  0.020  1.090
 S44  C4   H4B   single    0.970  0.020  1.090
 S44  C5   H5    single    0.970  0.020  1.090
 S44  C5   H5A   single    0.970  0.020  1.090
 S44  C7   H7    single    0.930  0.020  1.080
 S44  C10  H10   single    0.930  0.020  1.080
 S44  C11  H11   single    0.930  0.020  1.080
 S44  C30  H30   single    0.970  0.020  1.090
 S44  C30  H30A  single    0.970  0.020  1.090
 S44  C31  H31   single    0.970  0.020  1.090
 S44  C31  H31A  single    0.970  0.020  1.090
 S44  C32  H32   single    0.970  0.020  1.090
 S44  C32  H32A  single    0.970  0.020  1.090
 S44  C32  H32B  single    0.970  0.020  1.090
 S44  C12  H12   single    0.970  0.020  1.090
 S44  C12  H12A  single    0.970  0.020  1.090
 S44  N35  HN35  single    0.860  0.020  1.020
 S44  C15  H15   single    0.930  0.020  1.080
 S44  C16  H16   single    0.930  0.020  1.080
 S44  C18  H18   single    0.930  0.020  1.080
 S44  C19  H19   single    0.930  0.020  1.080
 S44  C21  H21   single    0.970  0.020  1.090
 S44  C21  H21A  single    0.970  0.020  1.090
 S44  C22  H22   single    0.970  0.020  1.090
 S44  C23  H23   single    0.970  0.020  1.090
 S44  C23  H23A  single    0.970  0.020  1.090
 S44  C24  H24   single    0.970  0.020  1.090
 S44  C25  H25   single    0.970  0.020  1.090
 S44  C25  H25A  single    0.970  0.020  1.090
 S44  C26  H26   single    0.970  0.020  1.090
 S44  C26  H26A  single    0.970  0.020  1.090
 S44  C27  H27   single    0.970  0.020  1.090
 S44  C28  H28   single    0.970  0.020  1.090
 S44  C28  H28A  single    0.970  0.020  1.090
 S44  C29  H29   single    0.970  0.020  1.090
 S44  C29  H29A  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
 S44  C2    C1   O34   116.34  3.000
 S44  C2    C1   O33   117.56  3.000
 S44  O34   C1   O33   126.08  3.000
 S44  H2    C2   C5    108.22  3.000
 S44  H2    C2   C3    108.03  3.000
 S44  C5    C2   C3    111.55  3.000
 S44  H2    C2   C1    108.54  3.000
 S44  C5    C2   C1    111.07  3.000
 S44  C3    C2   C1    109.33  3.000
 S44  H3A   C3   H3    106.16  3.000
 S44  H3A   C3   C4    109.82  3.000
 S44  H3    C3   C4    108.42  3.000
 S44  H3A   C3   C2    109.07  3.000
 S44  H3    C3   C2    108.71  3.000
 S44  C4    C3   C2    114.35  3.000
 S44  H4B   C4   H4A   107.48  3.000
 S44  H4B   C4   H4    107.49  3.000
 S44  H4A   C4   H4    107.16  3.000
 S44  H4B   C4   C3    111.13  3.000
 S44  H4A   C4   C3    112.28  3.000
 S44  H4    C4   C3    111.07  3.000
 S44  H5A   C5   H5    106.55  3.000
 S44  H5A   C5   C6    109.87  3.000
 S44  H5    C5   C6    108.84  3.000
 S44  H5A   C5   C2    108.76  3.000
 S44  H5    C5   C2    109.59  3.000
 S44  C6    C5   C2    113.03  3.000
 S44  C11   C6   C7    117.32  3.000
 S44  C11   C6   C5    121.87  3.000
 S44  C7    C6   C5    120.79  3.000
 S44  H7    C7   C8    118.26  3.000
 S44  H7    C7   C6    119.11  3.000
 S44  C8    C7   C6    122.63  3.000
 S44  C12   C8   C9    120.66  3.000
 S44  C12   C8   C7    120.52  3.000
 S44  C9    C8   C7    118.81  3.000
 S44  O37   C9   C10   124.32  3.000
 S44  O37   C9   C8    116.10  3.000
 S44  C10   C9   C8    119.58  3.000
 S44  H10   C10  C11   118.71  3.000
 S44  H10   C10  C9    121.24  3.000
 S44  C11   C10  C9    120.05  3.000
 S44  H11   C11  C10   118.95  3.000
 S44  H11   C11  C6    119.42  3.000
 S44  C10   C11  C6    121.62  3.000
 S44  C30   O37  C9    119.53  3.000
 S44  H30A  C30  H30   107.42  3.000
 S44  H30A  C30  C31   109.86  3.000
 S44  H30   C30  C31   110.48  3.000
 S44  H30A  C30  O37   110.39  3.000
 S44  H30   C30  O37   110.30  3.000
 S44  C31   C30  O37   108.39  3.000
 S44  H31A  C31  H31   106.89  3.000
 S44  H31A  C31  C32   109.99  3.000
 S44  H31   C31  C32   109.96  3.000
 S44  H31A  C31  C30   109.62  3.000
 S44  H31   C31  C30   109.15  3.000
 S44  C32   C31  C30   111.13  3.000
 S44  H32B  C32  H32A  107.67  3.000
 S44  H32B  C32  H32   107.53  3.000
 S44  H32A  C32  H32   107.59  3.000
 S44  H32B  C32  C31   111.49  3.000
 S44  H32A  C32  C31   111.44  3.000
 S44  H32   C32  C31   110.92  3.000
 S44  H12A  C12  H12   106.77  3.000
 S44  H12A  C12  N35   107.81  3.000
 S44  H12   C12  N35   109.79  3.000
 S44  H12A  C12  C8    111.04  3.000
 S44  H12   C12  C8    109.04  3.000
 S44  N35   C12  C8    112.24  3.000
 S44  HN35  N35  C13   118.92  3.000
 S44  HN35  N35  C12   116.76  3.000
 S44  C13   N35  C12   123.96  3.000
 S44  C14   C13  O36   120.87  3.000
 S44  C14   C13  N35   115.63  3.000
 S44  O36   C13  N35   123.49  3.000
 S44  C19   C14  C15   118.31  3.000
 S44  C19   C14  C13   122.78  3.000
 S44  C15   C14  C13   118.87  3.000
 S44  H15   C15  C16   119.54  3.000
 S44  H15   C15  C14   119.86  3.000
 S44  C16   C15  C14   120.60  3.000
 S44  H16   C16  C17   120.04  3.000
 S44  H16   C16  C15   118.28  3.000
 S44  C17   C16  C15   121.68  3.000
 S44  C20   C17  C18   123.06  3.000
 S44  C20   C17  C16   119.76  3.000
 S44  C18   C17  C16   117.18  3.000
 S44  H18   C18  C19   117.99  3.000
 S44  H18   C18  C17   120.57  3.000
 S44  C19   C18  C17   121.44  3.000
 S44  H19   C19  C18   118.40  3.000
 S44  H19   C19  C14   120.80  3.000
 S44  C18   C19  C14   120.78  3.000
 S44  C26   C20  C25   108.80  3.000
 S44  C26   C20  C21   107.80  3.000
 S44  C25   C20  C21   108.01  3.000
 S44  C26   C20  C17   109.63  3.000
 S44  C25   C20  C17   109.73  3.000
 S44  C21   C20  C17   112.78  3.000
 S44  H21A  C21  H21   106.85  3.000
 S44  H21A  C21  C22   109.60  3.000
 S44  H21   C21  C22   109.22  3.000
 S44  H21A  C21  C20   110.06  3.000
 S44  H21   C21  C20   110.20  3.000
 S44  C22   C21  C20   110.83  3.000
 S44  H22   C22  C29   109.58  3.000
 S44  H22   C22  C23   109.70  3.000
 S44  C29   C22  C23   109.59  3.000
 S44  H22   C22  C21   108.83  3.000
 S44  C29   C22  C21   109.77  3.000
 S44  C23   C22  C21   109.36  3.000
 S44  H23A  C23  H23   106.91  3.000
 S44  H23A  C23  C24   110.33  3.000
 S44  H23   C23  C24   110.12  3.000
 S44  H23A  C23  C22   110.25  3.000
 S44  H23   C23  C22   109.98  3.000
 S44  C24   C23  C22   109.24  3.000
 S44  H24   C24  C28   109.60  3.000
 S44  H24   C24  C25   108.93  3.000
 S44  C28   C24  C25   109.41  3.000
 S44  H24   C24  C23   109.78  3.000
 S44  C28   C24  C23   109.63  3.000
 S44  C25   C24  C23   109.47  3.000
 S44  H25A  C25  H25   106.70  3.000
 S44  H25A  C25  C24   110.21  3.000
 S44  H25   C25  C24   109.51  3.000
 S44  H25A  C25  C20   109.42  3.000
 S44  H25   C25  C20   110.36  3.000
 S44  C24   C25  C20   110.56  3.000
 S44  H26A  C26  H26   106.58  3.000
 S44  H26A  C26  C27   109.66  3.000
 S44  H26   C26  C27   110.32  3.000
 S44  H26A  C26  C20   110.31  3.000
 S44  H26   C26  C20   109.15  3.000
 S44  C27   C26  C20   110.74  3.000
 S44  H27   C27  C29   109.75  3.000
 S44  H27   C27  C28   109.72  3.000
 S44  C29   C27  C28   109.53  3.000
 S44  H27   C27  C26   109.00  3.000
 S44  C29   C27  C26   109.45  3.000
 S44  C28   C27  C26   109.38  3.000
 S44  H28A  C28  H28   106.78  3.000
 S44  H28A  C28  C27   110.17  3.000
 S44  H28   C28  C27   110.16  3.000
 S44  H28A  C28  C24   110.08  3.000
 S44  H28   C28  C24   110.02  3.000
 S44  C27   C28  C24   109.59  3.000
 S44  H29A  C29  H29   106.72  3.000
 S44  H29A  C29  C27   110.27  3.000
 S44  H29   C29  C27   110.25  3.000
 S44  H29A  C29  C22   110.21  3.000
 S44  H29   C29  C22   110.14  3.000
 S44  C27   C29  C22   109.23  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
 S44  CONST_01  C9    C8   C7   C6      0.00   0.0  0
 S44  CONST_02  C9    C10  C11  C6      0.00   0.0  0
 S44  CONST_03  C10   C11  C6   C7      0.00   0.0  0
 S44  CONST_04  C10   C9   C8   C7      0.00   0.0  0
 S44  CONST_05  C11   C6   C7   C8      0.00   0.0  0
 S44  CONST_06  C11   C10  C9   C8      0.00   0.0  0
 S44  CONST_07  C17   C16  C15  C14     0.00   0.0  0
 S44  CONST_08  C17   C18  C19  C14     0.00   0.0  0
 S44  CONST_09  C18   C19  C14  C15     0.00   0.0  0
 S44  CONST_10  C18   C17  C16  C15     0.00   0.0  0
 S44  CONST_11  C19   C14  C15  C16     0.00   0.0  0
 S44  CONST_12  C19   C18  C17  C16     0.00   0.0  0
 S44  CONST_13  C20   C17  C16  C15   180.00   0.0  0
 S44  CONST_14  C20   C17  C18  C19   180.00   0.0  0
 S44  CONST_15  C8    C7   C6   C5    180.00   0.0  0
 S44  CONST_16  C10   C11  C6   C5    180.00   0.0  0
 S44  CONST_17  C12   C8   C7   C6    180.00   0.0  0
 S44  CONST_18  O37   C9   C8   C7    180.00   0.0  0
 S44  CONST_19  C12   C8   C9   C10   180.00   0.0  0
 S44  CONST_20  O37   C9   C10  C11   180.00   0.0  0
 S44  CONST_21  C16   C15  C14  C13   180.00   0.0  0
 S44  CONST_22  C18   C19  C14  C13   180.00   0.0  0
 S44  CONST_23  H10   C10  C11  C6    180.00   0.0  0
 S44  CONST_24  H11   C11  C6   C7    180.00   0.0  0
 S44  CONST_25  H7    C7   C8   C9    180.00   0.0  0
 S44  CONST_26  H16   C16  C15  C14   180.00   0.0  0
 S44  CONST_27  H18   C18  C19  C14   180.00   0.0  0
 S44  CONST_28  H19   C19  C14  C15   180.00   0.0  0
 S44  CONST_29  H15   C15  C16  C17   180.00   0.0  0
 S44  CONST_30  C14   C13  N35  C12   180.00   0.0  0
 S44  CONST_31  HN35  N35  C13  C14     0.00   0.0  0
 S44  CONST_32  O36   C13  N35  C12     0.00   0.0  0
 S44  Var_01    C21   C20  C17  C16  -179.25  30.0  2
 S44  Var_02    C22   C21  C20  C17   179.78  30.0  1
 S44  Var_03    C24   C25  C20  C17  -177.91  30.0  1
 S44  Var_04    C27   C26  C20  C17   177.89  30.0  3
 S44  Var_05    C7    C6   C5   C2     85.29  30.0  2
 S44  Var_06    N35   C12  C8   C7   -119.73  30.0  2
 S44  Var_07    C15   C14  C13  N35   151.85  30.0  2
 S44  Var_08    C13   N35  C12  C8   -118.57  30.0  3
 S44  Var_09    C31   C30  O37  C9    171.36  30.0  3
 S44  Var_10    C32   C31  C30  O37   177.57  30.0  3
 S44  Var_11    H4    C4   C3   C2    176.74  30.0  3
 S44  Var_12    H32   C32  C31  C30   178.04  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
 S44  chir_01  C2   C1   C3   C5   negativ
 S44  chir_02  C22  C21  C23  C29  positiv
 S44  chir_03  C24  C23  C25  C28  positiv
 S44  chir_04  C27  C29  C28  C26  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
 S44  plan-1  C5    0.020
 S44  plan-1  C6    0.020
 S44  plan-1  C7    0.020
 S44  plan-1  C8    0.020
 S44  plan-1  C9    0.020
 S44  plan-1  C10   0.020
 S44  plan-1  C11   0.020
 S44  plan-1  O37   0.020
 S44  plan-1  C12   0.020
 S44  plan-1  H7    0.020
 S44  plan-1  H10   0.020
 S44  plan-1  H11   0.020
 S44  plan-2  C13   0.020
 S44  plan-2  C14   0.020
 S44  plan-2  C15   0.020
 S44  plan-2  C16   0.020
 S44  plan-2  C17   0.020
 S44  plan-2  C18   0.020
 S44  plan-2  C19   0.020
 S44  plan-2  C20   0.020
 S44  plan-2  H15   0.020
 S44  plan-2  H16   0.020
 S44  plan-2  H18   0.020
 S44  plan-2  H19   0.020
 S44  plan-3  C12   0.020
 S44  plan-3  N35   0.020
 S44  plan-3  C13   0.020
 S44  plan-3  O36   0.020
 S44  plan-3  C14   0.020
 S44  plan-3  HN35  0.020
 S44  plan-4  O33   0.020
 S44  plan-4  O34   0.020
 S44  plan-4  C1    0.020
 S44  plan-4  C2    0.020

