# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Thu Jul  9 16:57:40 2020
#   Inital geometry file: a 197 line input string
#   Ligand name: 4,4'-{(3S,4S)-pyrrolidine-3,4-diylbis[(3-methylbut-2-en-1-yl)sulfamoyl]}dibenzamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(C)=CCN([C@H]1CNC[C@@H]1N(CC=C(C)C)[S](=O)(=O)c2ccc(cc2)C(N)=O)[S](=O)(=O)c3ccc(cc3)C(N)=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
 YDP  YDP  4,4'-{(3S,4S)-pyrrolidine-3,4-diylbis[(3-methylbut-2-en-1-yl)sulfamoyl]}dibenzamide  ligand  78  41  .  2021-08-25  2021-08-25  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_YDP
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
 YDP  N1    N  NH2   0  -0.830   6.0040   0.9313   0.1054
 YDP  C5    C  CR16  0  -0.251   3.0576   2.9500   0.6322
 YDP  C6    C  CR6   0  -0.028   3.8423   1.8065   0.7314
 YDP  C8    C  C     0   0.473   5.3308   1.9667   0.6203
 YDP  C20   C  CR16  0  -0.231   1.6870   2.8805   0.8158
 YDP  C24   C  CR15  0  -0.109  -2.4030  -0.2050   0.8292
 YDP  C27   C  CR6   0  -0.205   1.1076   1.6565   1.1160
 YDP  C18   C  CR16  0  -0.188   1.8711   0.5020   1.2154
 YDP  C2    C  CR16  0  -0.281   3.2403   0.5817   1.0158
 YDP  S9    S  S     0   1.381  -0.6153   1.6003   1.5439
 YDP  O40   O  OS    0  -0.633  -1.1225   2.9631   1.4618
 YDP  N32   N  N     0  -0.581  -1.2665   0.6138   0.3793
 YDP  C33   C  CH2   0  -0.420  -1.2199   1.1748  -0.9801
 YDP  C34   C  C1    0  -0.247  -2.2949   2.1535  -1.3364
 YDP  C35   C  C     0   0.108  -2.1271   3.4254  -1.7032
 YDP  C11   C  CH3   0  -0.708  -3.3131   4.2839  -2.0322
 YDP  C25   C  CH2   0  -0.301  -3.7396   0.5306   1.0645
 YDP  N22   N  NR15  0  -0.601  -4.5986   0.0739  -0.0143
 YDP  O11   O  OS    0  -0.641  -0.7427   0.9066   2.8173
 YDP  O2    O  O     0  -0.475   5.8633   2.9957   1.0114
 YDP  N2    N  NH2   0  -0.794   3.4939   0.6895  -2.7677
 YDP  C3    C  CR16  0  -0.259   2.2495  -2.1871  -0.9517
 YDP  O3    O  O     0  -0.495   4.6368  -0.9615  -1.7451
 YDP  C7    C  CR16  0  -0.272   1.1999  -1.0804  -2.8099
 YDP  C4    C  CR6   0  -0.004   2.3055  -1.2567  -1.9876
 YDP  C9    C  C     0   0.516   3.5803  -0.4979  -2.1658
 YDP  C12   C  CH3   0  -0.735  -2.3471  -1.8676   4.2625
 YDP  C13   C  CH3   0  -0.707   0.1459  -2.2130   4.3333
 YDP  O12   O  OS    0  -0.641  -2.4075  -3.3713  -2.2702
 YDP  C19   C  CR16  0  -0.228   1.0839  -2.8798  -0.6948
 YDP  C21   C  CR16  0  -0.252   0.0295  -1.7874  -2.5732
 YDP  C23   C  CR15  0  -0.096  -2.7758  -1.3366  -0.1600
 YDP  C26   C  CH2   0  -0.272  -4.3069  -1.3356  -0.1568
 YDP  C28   C  CR6   0  -0.165  -0.0284  -2.6563  -1.4963
 YDP  N36   N  N     0  -0.593  -2.1802  -2.6287   0.1374
 YDP  C37   C  CH2   0  -0.396  -2.3040  -3.2198   1.4757
 YDP  C38   C  C1    0  -0.252  -1.1222  -2.9602   2.3568
 YDP  C39   C  C     0   0.106  -1.1282  -2.3887   3.5632
 YDP  O41   O  OS    0  -0.643  -1.2100  -4.8093  -0.5923
 YDP  HN1   H  HNH2  0   0.430   5.5504   0.1871  -0.4100
 YDP  HN1A  H  HNH2  0   0.403   7.0019   1.0143  -0.0093
 YDP  H5    H  HCR6  0   0.277   3.5151   3.9054   0.4155
 YDP  H10   H  HCH3  0   0.240  -0.7298   4.6592  -2.7552
 YDP  H10A  H  HCH3  0   0.243  -0.7248   4.8879  -1.0179
 YDP  H10B  H  HCH3  0   0.228   0.0542   3.4750  -1.7217
 YDP  H20   H  HCR6  0   0.294   1.0857   3.7758   0.7412
 YDP  H24   H  HCR5  0   0.328  -2.0747  -0.6528   1.7620
 YDP  H18   H  HCR6  0   0.279   1.4127  -0.4470   1.4616
 YDP  H2    H  HCR6  0   0.285   3.8397  -0.3128   1.1249
 YDP  H33   H  HCH2  0   0.263  -0.2223   1.5907  -1.1265
 YDP  H33A  H  HCH2  0   0.277  -1.2527   0.3274  -1.6658
 YDP  H34   H  H     0   0.250  -3.3049   1.7542  -1.3028
 YDP  H11   H  HCH3  0   0.234  -3.2464   4.6769  -3.0497
 YDP  H11A  H  HCH3  0   0.237  -4.2524   3.7397  -1.9383
 YDP  H11B  H  HCH3  0   0.234  -3.3556   5.1508  -1.3674
 YDP  H25   H  HCH2  0   0.230  -4.1208   0.2462   2.0556
 YDP  H25A  H  HCH2  0   0.247  -3.6291   1.6154   1.0559
 YDP  HN22  H  HNR5  0   0.363  -5.5761   0.2473   0.1764
 YDP  HN2   H  HNH2  0   0.415   4.3233   1.2463  -2.9001
 YDP  HN2A  H  HNH2  0   0.413   2.6177   1.1197  -3.0065
 YDP  H3    H  HCR6  0   0.285   3.1167  -2.3624  -0.3303
 YDP  H7    H  HCR6  0   0.280   1.2290  -0.4092  -3.6585
 YDP  H12   H  HCH3  0   0.246  -2.2010  -0.8215   4.5376
 YDP  H12A  H  HCH3  0   0.234  -3.2632  -1.9327   3.6773
 YDP  H12B  H  HCH3  0   0.250  -2.5181  -2.4160   5.1920
 YDP  H13   H  HCH3  0   0.233   0.0784  -2.6873   5.3153
 YDP  H13A  H  HCH3  0   0.235   1.0047  -2.6340   3.8116
 YDP  H13B  H  HCH3  0   0.240   0.3393  -1.1526   4.5074
 YDP  H19   H  HCR6  0   0.291   1.0577  -3.5904   0.1194
 YDP  H21   H  HCR6  0   0.305  -0.8175  -1.6545  -3.2322
 YDP  H23   H  HCR5  0   0.281  -2.4747  -1.0444  -1.1655
 YDP  H26   H  HCH2  0   0.213  -4.6929  -1.9504   0.6704
 YDP  H26A  H  HCH2  0   0.251  -4.7039  -1.7446  -1.0862
 YDP  H37   H  HCH2  0   0.267  -3.2250  -2.8342   1.9122
 YDP  H37A  H  HCH2  0   0.287  -2.4713  -4.2912   1.3735
 YDP  H38   H  H     0   0.228  -0.1688  -3.3000   1.9637
 YDP  S10   S  S     0   1.371  -1.5468  -3.4907  -1.1032
 YDP  C10   C  CH3   0  -0.720  -0.8090   4.1319  -1.8022

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
 YDP  N1   C8    single    1.338  0.020  1.338
 YDP  C5   C6    aromatic  1.390  0.020  1.390
 YDP  C5   C20   aromatic  1.385  0.020  1.385
 YDP  C6   C8    single    1.501  0.020  1.501
 YDP  C6   C2    aromatic  1.394  0.020  1.394
 YDP  C8   O2    double    1.223  0.020  1.223
 YDP  C10  C35   single    1.499  0.020  1.499
 YDP  C20  C27   aromatic  1.387  0.020  1.387
 YDP  C24  N32   single    1.471  0.020  1.471
 YDP  C24  C25   single    1.544  0.020  1.544
 YDP  C24  C23   single    1.549  0.020  1.549
 YDP  C27  C18   aromatic  1.388  0.020  1.388
 YDP  C27  S9    single    1.776  0.020  1.776
 YDP  C18  C2    aromatic  1.386  0.020  1.386
 YDP  S9   O40   double    1.456  0.020  1.456
 YDP  S9   N32   single    1.659  0.020  1.659
 YDP  S9   O11   double    1.456  0.020  1.456
 YDP  N32  C33   single    1.471  0.020  1.471
 YDP  C33  C34   single    1.497  0.020  1.497
 YDP  C34  C35   double    1.334  0.020  1.334
 YDP  C35  C11   single    1.501  0.020  1.501
 YDP  C25  N22   single    1.453  0.020  1.453
 YDP  N22  C26   single    1.446  0.020  1.446
 YDP  N2   C9    single    1.334  0.020  1.334
 YDP  C3   C4    aromatic  1.394  0.020  1.394
 YDP  C3   C19   aromatic  1.380  0.020  1.380
 YDP  O3   C9    double    1.228  0.020  1.228
 YDP  C7   C4    aromatic  1.389  0.020  1.389
 YDP  C7   C21   aromatic  1.388  0.020  1.388
 YDP  C4   C9    single    1.494  0.020  1.494
 YDP  S10  O12   double    1.455  0.020  1.455
 YDP  S10  C28   single    1.777  0.020  1.777
 YDP  S10  N36   single    1.638  0.020  1.638
 YDP  S10  O41   double    1.454  0.020  1.454
 YDP  C12  C39   single    1.499  0.020  1.499
 YDP  C13  C39   single    1.499  0.020  1.499
 YDP  C19  C28   aromatic  1.389  0.020  1.389
 YDP  C21  C28   aromatic  1.385  0.020  1.385
 YDP  C23  C26   single    1.531  0.020  1.531
 YDP  C23  N36   single    1.453  0.020  1.453
 YDP  N36  C37   single    1.468  0.020  1.468
 YDP  C37  C38   single    1.497  0.020  1.497
 YDP  C38  C39   double    1.335  0.020  1.335
 YDP  N1   HN1   single    0.860  0.020  1.020
 YDP  N1   HN1A  single    0.860  0.020  1.020
 YDP  C5   H5    single    0.930  0.020  1.080
 YDP  C10  H10   single    0.970  0.020  1.090
 YDP  C10  H10A  single    0.970  0.020  1.090
 YDP  C10  H10B  single    0.970  0.020  1.090
 YDP  C20  H20   single    0.930  0.020  1.080
 YDP  C24  H24   single    0.970  0.020  1.090
 YDP  C18  H18   single    0.930  0.020  1.080
 YDP  C2   H2    single    0.930  0.020  1.080
 YDP  C33  H33   single    0.970  0.020  1.090
 YDP  C33  H33A  single    0.970  0.020  1.090
 YDP  C34  H34   single    0.930  0.020  1.080
 YDP  C11  H11   single    0.970  0.020  1.090
 YDP  C11  H11A  single    0.970  0.020  1.090
 YDP  C11  H11B  single    0.970  0.020  1.090
 YDP  C25  H25   single    0.970  0.020  1.090
 YDP  C25  H25A  single    0.970  0.020  1.090
 YDP  N22  HN22  single    0.890  0.020  1.040
 YDP  N2   HN2   single    0.860  0.020  1.020
 YDP  N2   HN2A  single    0.860  0.020  1.020
 YDP  C3   H3    single    0.930  0.020  1.080
 YDP  C7   H7    single    0.930  0.020  1.080
 YDP  C12  H12   single    0.970  0.020  1.090
 YDP  C12  H12A  single    0.970  0.020  1.090
 YDP  C12  H12B  single    0.970  0.020  1.090
 YDP  C13  H13   single    0.970  0.020  1.090
 YDP  C13  H13A  single    0.970  0.020  1.090
 YDP  C13  H13B  single    0.970  0.020  1.090
 YDP  C19  H19   single    0.930  0.020  1.080
 YDP  C21  H21   single    0.930  0.020  1.080
 YDP  C23  H23   single    0.970  0.020  1.090
 YDP  C26  H26   single    0.970  0.020  1.090
 YDP  C26  H26A  single    0.970  0.020  1.090
 YDP  C37  H37   single    0.970  0.020  1.090
 YDP  C37  H37A  single    0.970  0.020  1.090
 YDP  C38  H38   single    0.930  0.020  1.080

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
 YDP  HN1A  N1   HN1   116.50  3.000
 YDP  HN1A  N1   C8    118.57  3.000
 YDP  HN1   N1   C8    122.63  3.000
 YDP  H5    C5   C20   119.32  3.000
 YDP  H5    C5   C6    120.15  3.000
 YDP  C20   C5   C6    120.53  3.000
 YDP  C2    C6   C8    122.48  3.000
 YDP  C2    C6   C5    119.56  3.000
 YDP  C8    C6   C5    117.81  3.000
 YDP  O2    C8   C6    119.86  3.000
 YDP  O2    C8   N1    123.72  3.000
 YDP  C6    C8   N1    116.41  3.000
 YDP  H20   C20  C27   120.89  3.000
 YDP  H20   C20  C5    119.99  3.000
 YDP  C27   C20  C5    119.11  3.000
 YDP  H24   C24  C23   108.68  3.000
 YDP  H24   C24  C25   109.11  3.000
 YDP  C23   C24  C25   103.72  3.000
 YDP  H24   C24  N32   105.00  3.000
 YDP  C23   C24  N32   113.41  3.000
 YDP  C25   C24  N32   116.76  3.000
 YDP  S9    C27  C18   119.35  3.000
 YDP  S9    C27  C20   119.03  3.000
 YDP  C18   C27  C20   121.32  3.000
 YDP  H18   C18  C2    120.10  3.000
 YDP  H18   C18  C27   120.85  3.000
 YDP  C2    C18  C27   119.04  3.000
 YDP  H2    C2   C18   119.02  3.000
 YDP  H2    C2   C6    120.50  3.000
 YDP  C18   C2   C6    120.43  3.000
 YDP  O11   S9   N32   107.23  3.000
 YDP  O11   S9   O40   117.70  3.000
 YDP  N32   S9   O40   112.33  3.000
 YDP  O11   S9   C27   108.10  3.000
 YDP  N32   S9   C27   103.32  3.000
 YDP  O40   S9   C27   107.14  3.000
 YDP  C33   N32  S9    114.16  3.000
 YDP  C33   N32  C24   121.28  3.000
 YDP  S9    N32  C24   114.79  3.000
 YDP  H33A  C33  H33   103.85  3.000
 YDP  H33A  C33  C34   109.68  3.000
 YDP  H33   C33  C34   112.06  3.000
 YDP  H33A  C33  N32   106.48  3.000
 YDP  H33   C33  N32   107.36  3.000
 YDP  C34   C33  N32   116.52  3.000
 YDP  H34   C34  C35   118.41  3.000
 YDP  H34   C34  C33   114.83  3.000
 YDP  C35   C34  C33   126.75  3.000
 YDP  C11   C35  C34   120.41  3.000
 YDP  C11   C35  C10   114.26  3.000
 YDP  C34   C35  C10   125.32  3.000
 YDP  H11B  C11  H11A  108.07  3.000
 YDP  H11B  C11  H11   106.46  3.000
 YDP  H11A  C11  H11   108.21  3.000
 YDP  H11B  C11  C35   110.55  3.000
 YDP  H11A  C11  C35   112.13  3.000
 YDP  H11   C11  C35   111.20  3.000
 YDP  H25A  C25  H25   107.43  3.000
 YDP  H25A  C25  N22   111.52  3.000
 YDP  H25   C25  N22   112.53  3.000
 YDP  H25A  C25  C24   112.65  3.000
 YDP  H25   C25  C24   108.32  3.000
 YDP  N22   C25  C24   104.42  3.000
 YDP  HN22  N22  C26   112.38  3.000
 YDP  HN22  N22  C25   112.20  3.000
 YDP  C26   N22  C25   105.08  3.000
 YDP  HN2A  N2   HN2   116.73  3.000
 YDP  HN2A  N2   C9    123.01  3.000
 YDP  HN2   N2   C9    119.85  3.000
 YDP  H3    C3   C19   119.29  3.000
 YDP  H3    C3   C4    120.21  3.000
 YDP  C19   C3   C4    120.49  3.000
 YDP  H7    C7   C21   118.19  3.000
 YDP  H7    C7   C4    121.43  3.000
 YDP  C21   C7   C4    120.37  3.000
 YDP  C9    C4   C7    122.95  3.000
 YDP  C9    C4   C3    117.52  3.000
 YDP  C7    C4   C3    119.53  3.000
 YDP  C4    C9   O3    120.09  3.000
 YDP  C4    C9   N2    116.78  3.000
 YDP  O3    C9   N2    123.11  3.000
 YDP  H12B  C12  H12A  107.19  3.000
 YDP  H12B  C12  H12   106.71  3.000
 YDP  H12A  C12  H12   107.78  3.000
 YDP  H12B  C12  C39   110.47  3.000
 YDP  H12A  C12  C39   114.37  3.000
 YDP  H12   C12  C39   109.99  3.000
 YDP  H13B  C13  H13A  108.18  3.000
 YDP  H13B  C13  H13   106.81  3.000
 YDP  H13A  C13  H13   108.14  3.000
 YDP  H13B  C13  C39   110.26  3.000
 YDP  H13A  C13  C39   112.26  3.000
 YDP  H13   C13  C39   111.00  3.000
 YDP  H19   C19  C28   121.40  3.000
 YDP  H19   C19  C3    119.38  3.000
 YDP  C28   C19  C3    119.22  3.000
 YDP  H21   C21  C28   121.22  3.000
 YDP  H21   C21  C7    119.60  3.000
 YDP  C28   C21  C7    119.18  3.000
 YDP  H23   C23  N36   108.30  3.000
 YDP  H23   C23  C26   106.15  3.000
 YDP  N36   C23  C26   114.20  3.000
 YDP  H23   C23  C24   109.09  3.000
 YDP  N36   C23  C24   114.85  3.000
 YDP  C26   C23  C24   103.82  3.000
 YDP  H26A  C26  H26   107.67  3.000
 YDP  H26A  C26  C23   111.22  3.000
 YDP  H26   C26  C23   110.61  3.000
 YDP  H26A  C26  N22   112.09  3.000
 YDP  H26   C26  N22   113.55  3.000
 YDP  C23   C26  N22   101.68  3.000
 YDP  C21   C28  C19   121.08  3.000
 YDP  C21   C28  S10   120.16  3.000
 YDP  C19   C28  S10   118.76  3.000
 YDP  C37   N36  C23   120.66  3.000
 YDP  C37   N36  S10   120.74  3.000
 YDP  C23   N36  S10   118.11  3.000
 YDP  H37A  C37  H37   104.82  3.000
 YDP  H37A  C37  C38   110.31  3.000
 YDP  H37   C37  C38   111.72  3.000
 YDP  H37A  C37  N36   108.87  3.000
 YDP  H37   C37  N36   107.10  3.000
 YDP  C38   C37  N36   113.59  3.000
 YDP  H38   C38  C39   117.72  3.000
 YDP  H38   C38  C37   115.21  3.000
 YDP  C39   C38  C37   127.06  3.000
 YDP  C38   C39  C13   120.70  3.000
 YDP  C38   C39  C12   125.04  3.000
 YDP  C13   C39  C12   114.26  3.000
 YDP  O41   S10  N36   107.50  3.000
 YDP  O41   S10  C28   107.80  3.000
 YDP  N36   S10  C28   104.53  3.000
 YDP  O41   S10  O12   119.56  3.000
 YDP  N36   S10  O12   109.61  3.000
 YDP  C28   S10  O12   106.83  3.000
 YDP  H10B  C10  H10A  107.68  3.000
 YDP  H10B  C10  H10   107.37  3.000
 YDP  H10A  C10  H10   106.66  3.000
 YDP  H10B  C10  C35   114.10  3.000
 YDP  H10A  C10  C35   110.28  3.000
 YDP  H10   C10  C35   110.43  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
 YDP  CONST_01  C18   C2   C6   C5      0.00   0.0  0
 YDP  CONST_02  C18   C27  C20  C5      0.00   0.0  0
 YDP  CONST_03  C27   C20  C5   C6      0.00   0.0  0
 YDP  CONST_04  C27   C18  C2   C6      0.00   0.0  0
 YDP  CONST_05  C2    C6   C5   C20     0.00   0.0  0
 YDP  CONST_06  C2    C18  C27  C20     0.00   0.0  0
 YDP  CONST_07  C21   C7   C4   C3      0.00   0.0  0
 YDP  CONST_08  C21   C28  C19  C3      0.00   0.0  0
 YDP  CONST_09  C19   C3   C4   C7      0.00   0.0  0
 YDP  CONST_10  C19   C28  C21  C7      0.00   0.0  0
 YDP  CONST_11  C28   C19  C3   C4      0.00   0.0  0
 YDP  CONST_12  C28   C21  C7   C4      0.00   0.0  0
 YDP  CONST_13  S9    C27  C20  C5    180.00   0.0  0
 YDP  CONST_14  C20   C5   C6   C8    180.00   0.0  0
 YDP  CONST_15  C18   C2   C6   C8    180.00   0.0  0
 YDP  CONST_16  S9    C27  C18  C2    180.00   0.0  0
 YDP  CONST_17  S10   C28  C19  C3    180.00   0.0  0
 YDP  CONST_18  S10   C28  C21  C7    180.00   0.0  0
 YDP  CONST_19  C19   C3   C4   C9    180.00   0.0  0
 YDP  CONST_20  C21   C7   C4   C9    180.00   0.0  0
 YDP  CONST_21  H2    C2   C6   C5    180.00   0.0  0
 YDP  CONST_22  H20   C20  C5   C6    180.00   0.0  0
 YDP  CONST_23  H18   C18  C2   C6    180.00   0.0  0
 YDP  CONST_24  H5    C5   C20  C27   180.00   0.0  0
 YDP  CONST_25  H7    C7   C4   C3    180.00   0.0  0
 YDP  CONST_26  H3    C3   C4   C7    180.00   0.0  0
 YDP  CONST_27  H19   C19  C3   C4    180.00   0.0  0
 YDP  CONST_28  H21   C21  C7   C4    180.00   0.0  0
 YDP  CONST_30  HN1A  N1   C8   C6    180.00   0.0  0
 YDP  CONST_31  HN2   N2   C9   C4    180.00   0.0  0
 YDP  CONST_32  HN2A  N2   C9   C4      0.00   0.0  0
 YDP  Var_01    C26   N22  C25  C24    39.76  30.0  1
 YDP  Var_02    C23   C26  N22  C25   -47.21  30.0  1
 YDP  Var_03    C5    C6   C8   N1   -149.90  30.0  2
 YDP  Var_04    O40   S9   C27  C20     1.16  30.0  2
 YDP  Var_05    C27   S9   N32  C24   147.38  30.0  2
 YDP  Var_06    C3    C4   C9   N2   -155.23  30.0  2
 YDP  Var_07    C19   C28  S10  O12  -164.96  30.0  2
 YDP  Var_08    C28   S10  N36  C23    74.32  30.0  2
 YDP  Var_09    C34   C33  N32  C24    62.77  30.0  3
 YDP  Var_10    C38   C37  N36  C23   -96.25  30.0  3
 YDP  Var_11    C33   C34  C35  C10    -1.33   0.0  2
 YDP  Var_12    C37   C38  C39  C12    -1.17   0.0  2
 YDP  Var_13    C35   C34  C33  N32   119.61  30.0  3
 YDP  Var_14    C39   C38  C37  N36   124.15  30.0  3
 YDP  Var_15    H11   C11  C35  C10    59.35  30.0  3
 YDP  Var_16    H10   C10  C35  C34   131.59  30.0  3
 YDP  Var_17    H13   C13  C39  C12    56.82  30.0  3
 YDP  Var_18    H12   C12  C39  C13    54.62  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
 YDP  chir_01  C24  N32  C25  C23  negativ
 YDP  chir_02  C23  N36  C24  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
 YDP  plan-1  C12   0.020
 YDP  plan-1  C13   0.020
 YDP  plan-1  C37   0.020
 YDP  plan-1  C38   0.020
 YDP  plan-1  C39   0.020
 YDP  plan-1  H38   0.020
 YDP  plan-2  C5    0.020
 YDP  plan-2  C6    0.020
 YDP  plan-2  C8    0.020
 YDP  plan-2  C20   0.020
 YDP  plan-2  C27   0.020
 YDP  plan-2  C18   0.020
 YDP  plan-2  C2    0.020
 YDP  plan-2  S9    0.020
 YDP  plan-2  H5    0.020
 YDP  plan-2  H20   0.020
 YDP  plan-2  H18   0.020
 YDP  plan-2  H2    0.020
 YDP  plan-3  C3    0.020
 YDP  plan-3  C7    0.020
 YDP  plan-3  C4    0.020
 YDP  plan-3  C9    0.020
 YDP  plan-3  C19   0.020
 YDP  plan-3  C21   0.020
 YDP  plan-3  C28   0.020
 YDP  plan-3  H3    0.020
 YDP  plan-3  H7    0.020
 YDP  plan-3  H19   0.020
 YDP  plan-3  H21   0.020
 YDP  plan-3  S10   0.020
 YDP  plan-4  N2    0.020
 YDP  plan-4  O3    0.020
 YDP  plan-4  C4    0.020
 YDP  plan-4  C9    0.020
 YDP  plan-4  HN2   0.020
 YDP  plan-4  HN2A  0.020
 YDP  plan-5  N1    0.020
 YDP  plan-5  C6    0.020
 YDP  plan-5  C8    0.020
 YDP  plan-5  O2    0.020
 YDP  plan-5  HN1   0.020
 YDP  plan-5  HN1A  0.020
 YDP  plan-6  C33   0.020
 YDP  plan-6  C34   0.020
 YDP  plan-6  C35   0.020
 YDP  plan-6  C11   0.020
 YDP  plan-6  H34   0.020
 YDP  plan-6  C10   0.020

