# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu May 28 01:31:37 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  78  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 PERFECT
;

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  OH1   0  -0.585   4.1609   3.3755   1.4919
 S44  O34   O  O     0  -0.448   6.0239   2.5504   2.3930
 S44  C1    C  C     0   0.556   5.4007   2.9070   1.4223
 S44  C2    C  CH1   0  -0.349   5.9520   2.9008   0.0166
 S44  C3    C  CH2   0  -0.426   7.0679   3.9536  -0.0793
 S44  C4    C  CH3   0  -0.673   7.5371   4.1984  -1.5066
 S44  C5    C  CH2   0  -0.510   6.4451   1.4917  -0.3406
 S44  C6    C  CR6   0   0.121   5.3576   0.4555  -0.2692
 S44  C7    C  CR16  0  -0.358   4.4311   0.3239  -1.3044
 S44  C8    C  CR6   0   0.027   3.4017  -0.6014  -1.2676
 S44  C9    C  CR6   0   0.355   3.2776  -1.4316  -0.1415
 S44  C10   C  CR16  0  -0.367   4.1897  -1.3168   0.9012
 S44  C11   C  CR16  0  -0.307   5.2167  -0.3811   0.8277
 S44  O37   O  O2    0  -0.463   2.2617  -2.3109  -0.1652
 S44  C30   C  CH2   0  -0.165   1.9859  -3.0915   0.9849
 S44  C31   C  CH2   0  -0.453   0.6781  -3.8224   0.7637
 S44  C32   C  CH3   0  -0.673   0.3428  -4.7167   1.9493
 S44  C12   C  CH2   0  -0.357   2.4471  -0.7295  -2.4257
 S44  N35   N  NH1   0  -0.638   1.0791  -0.4600  -2.0456
 S44  C13   C  C     0   0.552   0.0827  -1.3576  -2.1411
 S44  O36   O  O     0  -0.494   0.1881  -2.4215  -2.7366
 S44  C14   C  CR6   0  -0.057  -1.2038  -0.9673  -1.4911
 S44  C15   C  CR16  0  -0.260  -2.3939  -1.4921  -1.9913
 S44  C16   C  CR16  0  -0.307  -3.6059  -1.1624  -1.4148
 S44  C17   C  CR6   0   0.223  -3.6852  -0.3122  -0.3066
 S44  C18   C  CR16  0  -0.338  -2.4872   0.1825   0.2023
 S44  C19   C  CR16  0  -0.267  -1.2664  -0.1368  -0.3785
 S44  C20   C  CT    0  -0.180  -5.0404   0.0266   0.2876
 S44  C21   C  CH2   0  -0.427  -4.9427   0.9871   1.4825
 S44  C22   C  CH1   0  -0.246  -6.3322   1.3030   2.0418
 S44  C23   C  CH2   0  -0.416  -6.9976   0.0072   2.5086
 S44  C24   C  CH1   0  -0.248  -7.1262  -0.9487   1.3227
 S44  C25   C  CH2   0  -0.402  -5.7357  -1.2629   0.7676
 S44  C26   C  CH2   0  -0.403  -5.9232   0.6975  -0.7857
 S44  C27   C  CH1   0  -0.247  -7.3147   1.0036  -0.2291
 S44  C28   C  CH2   0  -0.419  -7.9760  -0.2984   0.2283
 S44  C29   C  CH2   0  -0.416  -7.1892   1.9578   0.9582
 S44  HO33  H  HOH1  0   0.477   3.8651   3.3870   2.4151
 S44  H2    H  HCH1  0   0.259   5.1518   3.1791  -0.6755
 S44  H3    H  HCH2  0   0.242   6.7058   4.8978   0.3363
 S44  H3A   H  HCH2  0   0.231   7.9099   3.6426   0.5446
 S44  H4    H  HCH3  0   0.239   8.2859   4.9900  -1.5321
 S44  H4A   H  HCH3  0   0.229   7.9878   3.3115  -1.9513
 S44  H4B   H  HCH3  0   0.224   6.7079   4.5063  -2.1458
 S44  H5    H  HCH2  0   0.262   6.8564   1.5191  -1.3517
 S44  H5A   H  HCH2  0   0.249   7.2697   1.2192   0.3225
 S44  H7    H  HCR6  0   0.243   4.5167   0.9644  -2.1769
 S44  H10   H  HCR6  0   0.275   4.1300  -1.9549   1.7728
 S44  H11   H  HCR6  0   0.250   5.9199  -0.3166   1.6488
 S44  H30   H  HCH2  0   0.216   2.7991  -3.8058   1.1638
 S44  H30A  H  HCH2  0   0.216   1.9105  -2.4503   1.8709
 S44  H31   H  HCH2  0   0.230  -0.1200  -3.0917   0.6104
 S44  H31A  H  HCH2  0   0.230   0.7415  -4.4199  -0.1486
 S44  H32   H  HCH3  0   0.238  -0.6118  -5.2199   1.7991
 S44  H32A  H  HCH3  0   0.223   1.1020  -5.4867   2.0959
 S44  H32B  H  HCH3  0   0.223   0.2699  -4.1427   2.8747
 S44  H12   H  HCH2  0   0.261   2.7526  -0.0406  -3.2168
 S44  H12A  H  HCH2  0   0.263   2.4836  -1.7320  -2.8504
 S44  HN35  H  HNH1  0   0.401   0.8921   0.4345  -1.6232
 S44  H15   H  HCR6  0   0.253  -2.3725  -2.1562  -2.8454
 S44  H16   H  HCR6  0   0.248  -4.5084  -1.5823  -1.8416
 S44  H18   H  HCR6  0   0.255  -2.4832   0.8274   1.0697
 S44  H19   H  HCR6  0   0.251  -0.3634   0.2581   0.0714
 S44  H21   H  HCH2  0   0.228  -4.3271   0.5453   2.2739
 S44  H21A  H  HCH2  0   0.229  -4.4495   1.9167   1.1780
 S44  H22   H  HCH1  0   0.224  -6.2247   1.9879   2.8880
 S44  H23   H  HCH2  0   0.222  -6.4011  -0.4549   3.3020
 S44  H23A  H  HCH2  0   0.222  -7.9837   0.2196   2.9346
 S44  H24   H  HCH1  0   0.225  -7.5976  -1.8810   1.6479
 S44  H25   H  HCH2  0   0.229  -5.8243  -1.9770  -0.0568
 S44  H25A  H  HCH2  0   0.228  -5.1214  -1.7438   1.5363
 S44  H26   H  HCH2  0   0.229  -5.4383   1.6188  -1.1253
 S44  H26A  H  HCH2  0   0.229  -6.0123   0.0500  -1.6629
 S44  H27   H  HCH1  0   0.225  -7.9182   1.4680  -1.0147
 S44  H28   H  HCH2  0   0.221  -8.0853  -0.9839  -0.6187
 S44  H28A  H  HCH2  0   0.224  -8.9843  -0.0979   0.6047
 S44  H29   H  HCH2  0   0.222  -8.1797   2.2000   1.3562
 S44  H29A  H  HCH2  0   0.222  -6.7382   2.9029   0.6393

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    single    1.327  0.020  1.327
 S44  O34  C1    double    1.207  0.020  1.207
 S44  C1   C2    single    1.510  0.020  1.510
 S44  C2   C3    single    1.537  0.020  1.537
 S44  C2   C5    single    1.535  0.020  1.535
 S44  C3   C4    single    1.522  0.020  1.522
 S44  C5   C6    single    1.504  0.020  1.504
 S44  C6   C7    aromatic  1.395  0.020  1.395
 S44  C6   C11   aromatic  1.387  0.020  1.387
 S44  C7   C8    aromatic  1.385  0.020  1.385
 S44  C8   C9    aromatic  1.405  0.020  1.405
 S44  C8   C12   single    1.506  0.020  1.506
 S44  C9   C10   aromatic  1.390  0.020  1.390
 S44  C9   O37   single    1.344  0.020  1.344
 S44  C10  C11   aromatic  1.391  0.020  1.391
 S44  O37  C30   single    1.417  0.020  1.417
 S44  C30  C31   single    1.514  0.020  1.514
 S44  C31  C32   single    1.522  0.020  1.522
 S44  C12  N35   single    1.445  0.020  1.445
 S44  N35  C13   single    1.345  0.020  1.345
 S44  C13  O36   double    1.224  0.020  1.224
 S44  C13  C14   single    1.493  0.020  1.493
 S44  C14  C15   aromatic  1.394  0.020  1.394
 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  O33  HO33  single    0.850  0.020  0.980
 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  HO33  O33  C1    109.83  3.000
 S44  C2    C1   O34   123.98  3.000
 S44  C2    C1   O33   113.04  3.000
 S44  O34   C1   O33   122.97  3.000
 S44  H2    C2   C5    108.74  3.000
 S44  H2    C2   C3    108.50  3.000
 S44  C5    C2   C3    112.39  3.000
 S44  H2    C2   C1    108.72  3.000
 S44  C5    C2   C1    109.74  3.000
 S44  C3    C2   C1    108.68  3.000
 S44  H3A   C3   H3    106.49  3.000
 S44  H3A   C3   C4    110.09  3.000
 S44  H3    C3   C4    108.64  3.000
 S44  H3A   C3   C2    109.19  3.000
 S44  H3    C3   C2    109.11  3.000
 S44  C4    C3   C2    113.11  3.000
 S44  H4B   C4   H4A   107.75  3.000
 S44  H4B   C4   H4    107.66  3.000
 S44  H4A   C4   H4    107.31  3.000
 S44  H4B   C4   C3    111.12  3.000
 S44  H4A   C4   C3    112.28  3.000
 S44  H4    C4   C3    110.52  3.000
 S44  H5A   C5   H5    106.50  3.000
 S44  H5A   C5   C6    110.19  3.000
 S44  H5    C5   C6    109.49  3.000
 S44  H5A   C5   C2    109.27  3.000
 S44  H5    C5   C2    108.27  3.000
 S44  C6    C5   C2    112.90  3.000
 S44  C11   C6   C7    117.54  3.000
 S44  C11   C6   C5    121.79  3.000
 S44  C7    C6   C5    120.66  3.000
 S44  H7    C7   C8    118.30  3.000
 S44  H7    C7   C6    119.22  3.000
 S44  C8    C7   C6    122.48  3.000
 S44  C12   C8   C9    120.67  3.000
 S44  C12   C8   C7    120.51  3.000
 S44  C9    C8   C7    118.81  3.000
 S44  O37   C9   C10   124.28  3.000
 S44  O37   C9   C8    116.07  3.000
 S44  C10   C9   C8    119.65  3.000
 S44  H10   C10  C11   118.68  3.000
 S44  H10   C10  C9    121.30  3.000
 S44  C11   C10  C9    120.02  3.000
 S44  H11   C11  C10   118.64  3.000
 S44  H11   C11  C6    119.86  3.000
 S44  C10   C11  C6    121.50  3.000
 S44  C30   O37  C9    119.55  3.000
 S44  H30A  C30  H30   107.46  3.000
 S44  H30A  C30  C31   109.94  3.000
 S44  H30   C30  C31   110.47  3.000
 S44  H30A  C30  O37   110.31  3.000
 S44  H30   C30  O37   110.29  3.000
 S44  C31   C30  O37   108.38  3.000
 S44  H31A  C31  H31   106.91  3.000
 S44  H31A  C31  C32   109.99  3.000
 S44  H31   C31  C32   109.95  3.000
 S44  H31A  C31  C30   109.62  3.000
 S44  H31   C31  C30   109.17  3.000
 S44  C32   C31  C30   111.09  3.000
 S44  H32B  C32  H32A  107.68  3.000
 S44  H32B  C32  H32   107.53  3.000
 S44  H32A  C32  H32   107.59  3.000
 S44  H32B  C32  C31   111.47  3.000
 S44  H32A  C32  C31   111.46  3.000
 S44  H32   C32  C31   110.91  3.000
 S44  H12A  C12  H12   106.77  3.000
 S44  H12A  C12  N35   107.82  3.000
 S44  H12   C12  N35   109.73  3.000
 S44  H12A  C12  C8    110.90  3.000
 S44  H12   C12  C8    109.01  3.000
 S44  N35   C12  C8    112.45  3.000
 S44  HN35  N35  C13   119.03  3.000
 S44  HN35  N35  C12   116.87  3.000
 S44  C13   N35  C12   123.94  3.000
 S44  C14   C13  O36   120.88  3.000
 S44  C14   C13  N35   115.66  3.000
 S44  O36   C13  N35   123.44  3.000
 S44  C19   C14  C15   118.29  3.000
 S44  C19   C14  C13   122.92  3.000
 S44  C15   C14  C13   118.75  3.000
 S44  H15   C15  C16   119.54  3.000
 S44  H15   C15  C14   119.84  3.000
 S44  C16   C15  C14   120.62  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   123.07  3.000
 S44  C20   C17  C16   119.76  3.000
 S44  C18   C17  C16   117.17  3.000
 S44  H18   C18  C19   118.00  3.000
 S44  H18   C18  C17   120.56  3.000
 S44  C19   C18  C17   121.44  3.000
 S44  H19   C19  C18   118.37  3.000
 S44  H19   C19  C14   120.84  3.000
 S44  C18   C19  C14   120.77  3.000
 S44  C26   C20  C25   108.79  3.000
 S44  C26   C20  C21   107.79  3.000
 S44  C25   C20  C21   108.03  3.000
 S44  C26   C20  C17   109.60  3.000
 S44  C25   C20  C17   109.74  3.000
 S44  C21   C20  C17   112.79  3.000
 S44  H21A  C21  H21   106.85  3.000
 S44  H21A  C21  C22   109.58  3.000
 S44  H21   C21  C22   109.23  3.000
 S44  H21A  C21  C20   110.05  3.000
 S44  H21   C21  C20   110.21  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   108.82  3.000
 S44  C29   C22  C21   109.77  3.000
 S44  C23   C22  C21   109.36  3.000
 S44  H23A  C23  H23   106.89  3.000
 S44  H23A  C23  C24   110.32  3.000
 S44  H23   C23  C24   110.13  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   109.42  3.000
 S44  H24   C24  C23   109.79  3.000
 S44  C28   C24  C23   109.62  3.000
 S44  C25   C24  C23   109.48  3.000
 S44  H25A  C25  H25   106.72  3.000
 S44  H25A  C25  C24   110.21  3.000
 S44  H25   C25  C24   109.50  3.000
 S44  H25A  C25  C20   109.43  3.000
 S44  H25   C25  C20   110.35  3.000
 S44  C24   C25  C20   110.55  3.000
 S44  H26A  C26  H26   106.58  3.000
 S44  H26A  C26  C27   109.64  3.000
 S44  H26   C26  C27   110.33  3.000
 S44  H26A  C26  C20   110.30  3.000
 S44  H26   C26  C20   109.15  3.000
 S44  C27   C26  C20   110.75  3.000
 S44  H27   C27  C29   109.76  3.000
 S44  H27   C27  C28   109.72  3.000
 S44  C29   C27  C28   109.54  3.000
 S44  H27   C27  C26   108.99  3.000
 S44  C29   C27  C26   109.45  3.000
 S44  C28   C27  C26   109.37  3.000
 S44  H28A  C28  H28   106.78  3.000
 S44  H28A  C28  C27   110.18  3.000
 S44  H28   C28  C27   110.15  3.000
 S44  H28A  C28  C24   110.08  3.000
 S44  H28   C28  C24   110.03  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   110.26  3.000
 S44  H29A  C29  C22   110.20  3.000
 S44  H29   C29  C22   110.14  3.000
 S44  C27   C29  C22   109.22  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  CONST_33  HO33  O33  C1   O34     0.00   0.0  0
 S44  Var_01    C21   C20  C17  C16  -179.12  30.0  2
 S44  Var_02    C22   C21  C20  C17   179.74  30.0  1
 S44  Var_03    C24   C25  C20  C17  -177.89  30.0  1
 S44  Var_04    C27   C26  C20  C17   177.90  30.0  3
 S44  Var_05    C7    C6   C5   C2     78.91  30.0  2
 S44  Var_06    N35   C12  C8   C7   -119.51  30.0  2
 S44  Var_07    C15   C14  C13  N35   152.59  30.0  2
 S44  Var_08    C13   N35  C12  C8   -118.67  30.0  3
 S44  Var_09    C31   C30  O37  C9    171.15  30.0  3
 S44  Var_10    C32   C31  C30  O37   178.24  30.0  3
 S44  Var_11    H4    C4   C3   C2    176.78  30.0  3
 S44  Var_12    H32   C32  C31  C30   178.44  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
 S44  plan-4  HO33  0.020

