# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Mon Jun  1 01:49:56 2020
#   Inital geometry file: a 220 line input string
#   Ligand name: 4-({[(3R,5R,6S)-1-[(1S)-2-(tert-butylsulfonyl)-1-cyclopropylethyl]-6-(4-chloro-3-fluorophenyl)-5-(3-chlorophenyl)-3-methyl-2-oxopiperidin-3-yl]acetyl}amino)-2-methoxybenzoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COc1cc(NC(=O)C[C@@]2(C)C[C@@H]([C@H](N([C@H](C[S](=O)(=O)C(C)(C)C)C3CC3)C2=O)c4ccc(Cl)c(F)c4)c5cccc(Cl)c5)ccc1C(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
 3UD  3UD  '4-({[(3R,5R,6S)-1-[(1S)-2-(tert-butylsulfonyl)-1-cyclopropylethyl]-6-(4-chloro-3-fluorophenyl)-5-(3-chlorophenyl)-3-methyl-2-oxopiperidin-3-yl]acetyl}amino)-2-methoxybenzoic acid'  ligand  90  50  .  2022-09-22  2023-02-02
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

data_comp_3UD
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
 3UD  C34  C   CH3    0  -0.446   4.4758   3.6179  -1.4863
 3UD  O5   O   O2     0  -0.451   5.4707   2.6175  -1.4764
 3UD  C31  C   CR6    0   0.375   5.3530   1.5857  -0.6210
 3UD  C32  C   CR16   0  -0.508   4.2462   1.4429   0.2088
 3UD  C30  C   CR6    0  -0.186   6.4093   0.6582  -0.5527
 3UD  C33  C   C      0   0.384   7.6511   0.7005  -1.4351
 3UD  O7   O   OC    -1  -0.602   8.6844   0.2075  -0.9396
 3UD  O6   O   O      0  -0.592   7.5329   1.1842  -2.5745
 3UD  C29  C   CR16   0  -0.269   6.2851  -0.3691   0.3728
 3UD  C28  C   CR16   0  -0.337   5.1772  -0.5459   1.1908
 3UD  C27  C   CR6    0   0.429   4.1405   0.3744   1.1024
 3UD  N2   N   NH1    0  -0.753   2.9619   0.3213   1.8485
 3UD  C20  C   C      0   0.538   2.5884  -0.5180   2.8515
 3UD  O2   O   O      0  -0.456   3.3191  -1.3527   3.3494
 3UD  C19  C   CH2    0  -0.584   1.1542  -0.3010   3.2944
 3UD  C18  C   CT     0  -0.220   0.1356  -1.2815   2.6507
 3UD  C5   C   CH2    0  -0.394  -1.2855  -0.7618   2.8577
 3UD  C26  C   CH3    0  -0.642   0.2574  -2.6520   3.3207
 3UD  C17  C   C      0   0.644   0.4554  -1.4427   1.1662
 3UD  O1   O   O      0  -0.486   1.3327  -2.2228   0.8301
 3UD  N1   N   NT     0  -0.500  -0.2145  -0.7080   0.2427
 3UD  C11  C   CH1    0  -0.109  -0.0415  -1.0551  -1.1773
 3UD  C12  C   CH1    0  -0.221   1.3209  -0.7099  -1.7345
 3UD  C35  C   CH2    0  -0.485   1.4637  -0.5751  -3.2215
 3UD  C36  C   CH2    0  -0.485   1.5700   0.6336  -2.3468
 3UD  C13  C   CH2    0  -0.620  -0.3745  -2.5197  -1.4989
 3UD  S1   S   S      0   1.239  -2.0372  -2.9699  -0.9805
 3UD  O3   O   OS     0  -0.669  -2.0452  -3.1525   0.4763
 3UD  O4   O   OS     0  -0.679  -2.9672  -1.9775  -1.5377
 3UD  C14  C   CT     0  -0.267  -2.3968  -4.5901  -1.7554
 3UD  C16  C   CH3    0  -0.650  -2.4496  -4.4227  -3.2690
 3UD  C37  C   CH3    0  -0.655  -1.3176  -5.5820  -1.3392
 3UD  C15  C   CH3    0  -0.645  -3.7642  -5.0027  -1.2122
 3UD  C2   C   CH1    0  -0.149  -1.3481   0.1805   0.5176
 3UD  C1   C   CR6    0   0.179  -1.1993   1.4890  -0.2280
 3UD  C25  C   CR16   0  -0.460  -0.1458   2.3502   0.0560
 3UD  C24  C   CR6    0   0.638  -0.0213   3.5334  -0.6354
 3UD  F1   F   F      0  -0.292   1.0039   4.3458  -0.3700
 3UD  C23  C   CR6    0  -0.249  -0.9331   3.8934  -1.6164
 3UD  CL2  CL  CL     0  -0.084  -0.7290   5.3798  -2.4588
 3UD  C22  C   CR16   0  -0.190  -1.9909   3.0461  -1.8972
 3UD  C21  C   CR16   0  -0.322  -2.1173   1.8495  -1.2043
 3UD  C3   C   CH1    0  -0.424  -1.5720   0.4629   2.0075
 3UD  C4   C   CR6    0   0.215  -2.9720   0.9894   2.2078
 3UD  C10  C   CR16   0  -0.276  -4.0748   0.1828   1.9326
 3UD  C9   C   CR6    0  -0.024  -5.3523   0.6818   2.1192
 3UD  CL1  CL  CL     0  -0.130  -6.7142  -0.3347   1.7698
 3UD  C8   C   CR16   0  -0.230  -5.5690   1.9723   2.5778
 3UD  C7   C   CR16   0  -0.242  -4.4687   2.7698   2.8513
 3UD  C6   C   CR16   0  -0.317  -3.1813   2.2841   2.6670
 3UD  H1   H   HCH3   0   0.215   3.4944   3.2261  -1.7692
 3UD  H2   H   HCH3   0   0.229   4.3862   4.1228  -0.5203
 3UD  H3   H   HCH3   0   0.264   4.7805   4.3477  -2.2328
 3UD  H4   H   HCR6   0   0.265   3.4421   2.1676   0.1808
 3UD  H6   H   HCR6   0   0.247   7.0975  -1.0793   0.4547
 3UD  H7   H   HCR6   0   0.268   5.1405  -1.3791   1.8723
 3UD  H8   H   HNH1   0   0.409   2.2779   1.0095   1.5835
 3UD  H9   H   HCH2   0   0.291   1.1028  -0.4316   4.3767
 3UD  H10  H   HCH2   0   0.268   0.8657   0.7339   3.0996
 3UD  H11  H   HCH2   0   0.262  -1.9914  -1.5602   2.6192
 3UD  H12  H   HCH2   0   0.262  -1.4351  -0.5170   3.9125
 3UD  H13  H   HCH3   0   0.231  -0.0469  -2.5653   4.3649
 3UD  H14  H   HCH3   0   0.239  -0.3954  -3.3791   2.8377
 3UD  H15  H   HCH3   0   0.248   1.2741  -3.0349   3.2973
 3UD  H16  H   HCH1   0   0.285  -0.7668  -0.4497  -1.7243
 3UD  H17  H   HCH1   0   0.278   2.1593  -1.1580  -1.2187
 3UD  H18  H   HCH2   0   0.258   2.3588  -0.9700  -3.6836
 3UD  H19  H   HCH2   0   0.248   0.5724  -0.6676  -3.8318
 3UD  H20  H   HCH2   0   0.242   0.7586   1.3489  -2.3775
 3UD  H21  H   HCH2   0   0.254   2.5459   1.0745  -2.1927
 3UD  H22  H   HCH2   0   0.315  -0.3327  -2.6483  -2.5809
 3UD  H23  H   HCH2   0   0.315   0.3208  -3.2172  -1.0387
 3UD  H24  H   HCH3   0   0.249  -1.4882  -4.1333  -3.6942
 3UD  H25  H   HCH3   0   0.260  -2.7158  -5.3833  -3.7120
 3UD  H26  H   HCH3   0   0.256  -3.2018  -3.6972  -3.5740
 3UD  H27  H   HCH3   0   0.256  -1.2310  -5.6635  -0.2564
 3UD  H28  H   HCH3   0   0.263  -1.5833  -6.5666  -1.7258
 3UD  H29  H   HCH3   0   0.252  -0.3416  -5.3250  -1.7513
 3UD  H30  H   HCH3   0   0.251  -4.5343  -4.2674  -1.4451
 3UD  H31  H   HCH3   0   0.260  -4.0484  -5.9410  -1.6885
 3UD  H32  H   HCH3   0   0.254  -3.7467  -5.1679  -0.1362
 3UD  H33  H   HCH1   0   0.286  -2.2438  -0.3104   0.1286
 3UD  H34  H   HCR6   0   0.261   0.5889   2.1215   0.8174
 3UD  H35  H   HCR6   0   0.294  -2.7105   3.3151  -2.6581
 3UD  H36  H   HCR6   0   0.273  -2.9404   1.1857  -1.4372
 3UD  H37  H   HCH1   0   0.277  -0.8937   1.2611   2.3159
 3UD  H38  H   HCR6   0   0.267  -3.9433  -0.8312   1.5729
 3UD  H39  H   HCR6   0   0.280  -6.5733   2.3473   2.7193
 3UD  H40  H   HCR6   0   0.269  -4.6206   3.7796   3.2089
 3UD  H41  H   HCR6   0   0.256  -2.3321   2.9213   2.8820

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
 3UD  F1   C24  single    1.335  0.020  1.335
 3UD  CL2  C23  single    1.721  0.020  1.721
 3UD  C36  C35  single    1.496  0.020  1.496
 3UD  C36  C12  single    1.497  0.020  1.497
 3UD  C35  C12  single    1.500  0.020  1.500
 3UD  C24  C23  aromatic  1.387  0.020  1.387
 3UD  C24  C25  aromatic  1.376  0.020  1.376
 3UD  C23  C22  aromatic  1.384  0.020  1.384
 3UD  C12  C11  single    1.512  0.020  1.512
 3UD  C25  C1   aromatic  1.390  0.020  1.390
 3UD  C22  C21  aromatic  1.388  0.020  1.388
 3UD  C11  N1   single    1.472  0.020  1.472
 3UD  C11  C13  single    1.536  0.020  1.536
 3UD  C1   C21  aromatic  1.388  0.020  1.388
 3UD  C1   C2   single    1.513  0.020  1.513
 3UD  O1   C17  double    1.221  0.020  1.221
 3UD  N1   C17  single    1.357  0.020  1.357
 3UD  N1   C2   single    1.466  0.020  1.466
 3UD  C13  S1   single    1.799  0.020  1.799
 3UD  C19  C20  single    1.517  0.020  1.517
 3UD  C19  C18  single    1.553  0.020  1.553
 3UD  C17  C18  single    1.527  0.020  1.527
 3UD  C2   C3   single    1.533  0.020  1.533
 3UD  N2   C20  single    1.360  0.020  1.360
 3UD  N2   C27  single    1.396  0.020  1.396
 3UD  C20  O2   double    1.216  0.020  1.216
 3UD  C28  C27  aromatic  1.389  0.020  1.389
 3UD  C28  C29  aromatic  1.388  0.020  1.388
 3UD  C3   C4   single    1.509  0.020  1.509
 3UD  C3   C5   single    1.518  0.020  1.518
 3UD  C18  C5   single    1.527  0.020  1.527
 3UD  C18  C26  single    1.530  0.020  1.530
 3UD  C27  C32  aromatic  1.397  0.020  1.397
 3UD  CL1  C9   single    1.735  0.020  1.735
 3UD  C10  C4   aromatic  1.394  0.020  1.394
 3UD  C10  C9   aromatic  1.384  0.020  1.384
 3UD  C29  C30  aromatic  1.388  0.020  1.388
 3UD  O3   S1   double    1.468  0.020  1.468
 3UD  C16  C14  single    1.524  0.020  1.524
 3UD  C32  C31  aromatic  1.391  0.020  1.391
 3UD  S1   C14  single    1.832  0.020  1.832
 3UD  S1   O4   double    1.470  0.020  1.470
 3UD  O6   C33  deloc     1.243  0.020  1.243
 3UD  C4   C6   aromatic  1.390  0.020  1.390
 3UD  C30  C31  aromatic  1.407  0.020  1.407
 3UD  C30  C33  single    1.524  0.020  1.524
 3UD  C9   C8   aromatic  1.387  0.020  1.387
 3UD  C31  O5   single    1.345  0.020  1.345
 3UD  C33  O7   deloc     1.247  0.020  1.247
 3UD  C14  C37  single    1.524  0.020  1.524
 3UD  C14  C15  single    1.528  0.020  1.528
 3UD  O5   C34  single    1.411  0.020  1.411
 3UD  C6   C7   aromatic  1.388  0.020  1.388
 3UD  C8   C7   aromatic  1.386  0.020  1.386
 3UD  C34  H1   single    0.970  0.020  1.090
 3UD  C34  H2   single    0.970  0.020  1.090
 3UD  C34  H3   single    0.970  0.020  1.090
 3UD  C32  H4   single    0.930  0.020  1.080
 3UD  C29  H6   single    0.930  0.020  1.080
 3UD  C28  H7   single    0.930  0.020  1.080
 3UD  N2   H8   single    0.860  0.020  1.020
 3UD  C19  H9   single    0.970  0.020  1.090
 3UD  C19  H10  single    0.970  0.020  1.090
 3UD  C5   H11  single    0.970  0.020  1.090
 3UD  C5   H12  single    0.970  0.020  1.090
 3UD  C26  H13  single    0.970  0.020  1.090
 3UD  C26  H14  single    0.970  0.020  1.090
 3UD  C26  H15  single    0.970  0.020  1.090
 3UD  C11  H16  single    0.970  0.020  1.090
 3UD  C12  H17  single    0.970  0.020  1.090
 3UD  C35  H18  single    0.970  0.020  1.090
 3UD  C35  H19  single    0.970  0.020  1.090
 3UD  C36  H20  single    0.970  0.020  1.090
 3UD  C36  H21  single    0.970  0.020  1.090
 3UD  C13  H22  single    0.970  0.020  1.090
 3UD  C13  H23  single    0.970  0.020  1.090
 3UD  C16  H24  single    0.970  0.020  1.090
 3UD  C16  H25  single    0.970  0.020  1.090
 3UD  C16  H26  single    0.970  0.020  1.090
 3UD  C37  H27  single    0.970  0.020  1.090
 3UD  C37  H28  single    0.970  0.020  1.090
 3UD  C37  H29  single    0.970  0.020  1.090
 3UD  C15  H30  single    0.970  0.020  1.090
 3UD  C15  H31  single    0.970  0.020  1.090
 3UD  C15  H32  single    0.970  0.020  1.090
 3UD  C2   H33  single    0.970  0.020  1.090
 3UD  C25  H34  single    0.930  0.020  1.080
 3UD  C22  H35  single    0.930  0.020  1.080
 3UD  C21  H36  single    0.930  0.020  1.080
 3UD  C3   H37  single    0.970  0.020  1.090
 3UD  C10  H38  single    0.930  0.020  1.080
 3UD  C8   H39  single    0.930  0.020  1.080
 3UD  C7   H40  single    0.930  0.020  1.080
 3UD  C6   H41  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
 3UD  H3   C34  H2   108.63  3.000
 3UD  H3   C34  H1   108.31  3.000
 3UD  H2   C34  H1   108.68  3.000
 3UD  H3   C34  O5   106.44  3.000
 3UD  H2   C34  O5   112.27  3.000
 3UD  H1   C34  O5   112.36  3.000
 3UD  C31  O5   C34  119.11  3.000
 3UD  C30  C31  C32  120.05  3.000
 3UD  C30  C31  O5   118.07  3.000
 3UD  C32  C31  O5   121.86  3.000
 3UD  H4   C32  C27  118.18  3.000
 3UD  H4   C32  C31  120.45  3.000
 3UD  C27  C32  C31  121.37  3.000
 3UD  C29  C30  C33  118.65  3.000
 3UD  C33  C30  C31  124.42  3.000
 3UD  C29  C30  C31  116.92  3.000
 3UD  O6   C33  O7   126.62  3.000
 3UD  O7   C33  C30  115.72  3.000
 3UD  O6   C33  C30  117.64  3.000
 3UD  H6   C29  C28  118.09  3.000
 3UD  H6   C29  C30  117.96  3.000
 3UD  C28  C29  C30  123.95  3.000
 3UD  H7   C28  C27  121.83  3.000
 3UD  H7   C28  C29  119.90  3.000
 3UD  C27  C28  C29  118.27  3.000
 3UD  N2   C27  C28  124.82  3.000
 3UD  C28  C27  C32  119.40  3.000
 3UD  N2   C27  C32  115.78  3.000
 3UD  H8   N2   C20  115.45  3.000
 3UD  H8   N2   C27  114.04  3.000
 3UD  C20  N2   C27  130.50  3.000
 3UD  C19  C20  O2   123.15  3.000
 3UD  O2   C20  N2   124.09  3.000
 3UD  C19  C20  N2   112.75  3.000
 3UD  H10  C19  H9   106.13  3.000
 3UD  H10  C19  C18  110.55  3.000
 3UD  H9   C19  C18  107.73  3.000
 3UD  H10  C19  C20  109.47  3.000
 3UD  H9   C19  C20  108.48  3.000
 3UD  C18  C19  C20  114.13  3.000
 3UD  C17  C18  C26  108.32  3.000
 3UD  C26  C18  C5   108.63  3.000
 3UD  C17  C18  C5   111.26  3.000
 3UD  C26  C18  C19  109.37  3.000
 3UD  C5   C18  C19  109.83  3.000
 3UD  C17  C18  C19  109.40  3.000
 3UD  H12  C5   H11  106.62  3.000
 3UD  H12  C5   C3   109.50  3.000
 3UD  H11  C5   C3   110.21  3.000
 3UD  H12  C5   C18  109.54  3.000
 3UD  H11  C5   C18  108.85  3.000
 3UD  C3   C5   C18  111.98  3.000
 3UD  H15  C26  H14  108.41  3.000
 3UD  H15  C26  H13  108.03  3.000
 3UD  H14  C26  H13  108.06  3.000
 3UD  H15  C26  C18  112.37  3.000
 3UD  H14  C26  C18  110.84  3.000
 3UD  H13  C26  C18  109.00  3.000
 3UD  N1   C17  O1   120.88  3.000
 3UD  N1   C17  C18  120.07  3.000
 3UD  O1   C17  C18  119.04  3.000
 3UD  C2   N1   C11  114.49  3.000
 3UD  C2   N1   C17  125.60  3.000
 3UD  C11  N1   C17  118.09  3.000
 3UD  H16  C11  C13  106.25  3.000
 3UD  H16  C11  C12  106.70  3.000
 3UD  C13  C11  C12  109.63  3.000
 3UD  H16  C11  N1   105.93  3.000
 3UD  C13  C11  N1   113.66  3.000
 3UD  C12  C11  N1   114.05  3.000
 3UD  H17  C12  C36  115.97  3.000
 3UD  H17  C12  C35  115.86  3.000
 3UD  C36  C12  C35   59.87  3.000
 3UD  H17  C12  C11  115.35  3.000
 3UD  C35  C12  C11  118.14  3.000
 3UD  C36  C12  C11  120.36  3.000
 3UD  H19  C35  H18  114.12  3.000
 3UD  H19  C35  C36  117.17  3.000
 3UD  H18  C35  C36  119.07  3.000
 3UD  H19  C35  C12  118.17  3.000
 3UD  H18  C35  C12  117.99  3.000
 3UD  C36  C35  C12   59.97  3.000
 3UD  H21  C36  H20  114.27  3.000
 3UD  H21  C36  C35  118.47  3.000
 3UD  H20  C36  C35  117.66  3.000
 3UD  H21  C36  C12  117.23  3.000
 3UD  H20  C36  C12  118.68  3.000
 3UD  C35  C36  C12   60.15  3.000
 3UD  H23  C13  H22  108.65  3.000
 3UD  H23  C13  S1   107.98  3.000
 3UD  H22  C13  S1   106.97  3.000
 3UD  H23  C13  C11  112.61  3.000
 3UD  H22  C13  C11  108.17  3.000
 3UD  S1   C13  C11  112.25  3.000
 3UD  C14  S1   O4   108.22  3.000
 3UD  O4   S1   O3   117.17  3.000
 3UD  C14  S1   O3   107.98  3.000
 3UD  O4   S1   C13  107.85  3.000
 3UD  C14  S1   C13  106.32  3.000
 3UD  O3   S1   C13  108.79  3.000
 3UD  C15  C14  C37  111.16  3.000
 3UD  C15  C14  C16  110.60  3.000
 3UD  C37  C14  C16  111.55  3.000
 3UD  C15  C14  S1   105.32  3.000
 3UD  C37  C14  S1   108.73  3.000
 3UD  C16  C14  S1   109.26  3.000
 3UD  H26  C16  H25  107.72  3.000
 3UD  H26  C16  H24  108.85  3.000
 3UD  H25  C16  H24  106.89  3.000
 3UD  H26  C16  C14  112.05  3.000
 3UD  H25  C16  C14  108.37  3.000
 3UD  H24  C16  C14  112.70  3.000
 3UD  H29  C37  H28  107.27  3.000
 3UD  H29  C37  H27  108.80  3.000
 3UD  H28  C37  H27  107.71  3.000
 3UD  H29  C37  C14  112.18  3.000
 3UD  H28  C37  C14  108.56  3.000
 3UD  H27  C37  C14  112.12  3.000
 3UD  H32  C15  H31  107.79  3.000
 3UD  H32  C15  H30  108.96  3.000
 3UD  H31  C15  H30  107.65  3.000
 3UD  H32  C15  C14  112.20  3.000
 3UD  H31  C15  C14  108.08  3.000
 3UD  H30  C15  C14  111.97  3.000
 3UD  H33  C2   C3   108.00  3.000
 3UD  H33  C2   C1   107.07  3.000
 3UD  C3   C2   C1   109.51  3.000
 3UD  H33  C2   N1   107.14  3.000
 3UD  C3   C2   N1   114.01  3.000
 3UD  C1   C2   N1   110.83  3.000
 3UD  C21  C1   C25  118.95  3.000
 3UD  C21  C1   C2   120.41  3.000
 3UD  C25  C1   C2   120.64  3.000
 3UD  H34  C25  C24  118.27  3.000
 3UD  H34  C25  C1   121.81  3.000
 3UD  C24  C25  C1   119.91  3.000
 3UD  C23  C24  F1   119.19  3.000
 3UD  C23  C24  C25  121.27  3.000
 3UD  F1   C24  C25  119.53  3.000
 3UD  C22  C23  CL2  121.35  3.000
 3UD  C22  C23  C24  119.15  3.000
 3UD  CL2  C23  C24  119.51  3.000
 3UD  H35  C22  C21  120.33  3.000
 3UD  H35  C22  C23  119.94  3.000
 3UD  C21  C22  C23  119.73  3.000
 3UD  H36  C21  C22  119.36  3.000
 3UD  H36  C21  C1   119.66  3.000
 3UD  C22  C21  C1   120.98  3.000
 3UD  H37  C3   C4   106.49  3.000
 3UD  H37  C3   C2   108.57  3.000
 3UD  C4   C3   C2   109.20  3.000
 3UD  H37  C3   C5   108.32  3.000
 3UD  C4   C3   C5   112.47  3.000
 3UD  C2   C3   C5   111.60  3.000
 3UD  C6   C4   C10  119.03  3.000
 3UD  C6   C4   C3   120.57  3.000
 3UD  C10  C4   C3   120.40  3.000
 3UD  H38  C10  C9   119.60  3.000
 3UD  H38  C10  C4   120.72  3.000
 3UD  C9   C10  C4   119.68  3.000
 3UD  C8   C9   CL1  119.29  3.000
 3UD  C8   C9   C10  121.62  3.000
 3UD  CL1  C9   C10  119.09  3.000
 3UD  H39  C8   C7   120.79  3.000
 3UD  H39  C8   C9   120.74  3.000
 3UD  C7   C8   C9   118.47  3.000
 3UD  H40  C7   C6   120.04  3.000
 3UD  H40  C7   C8   119.39  3.000
 3UD  C6   C7   C8   120.57  3.000
 3UD  H41  C6   C7   119.66  3.000
 3UD  H41  C6   C4   119.71  3.000
 3UD  C7   C6   C4   120.63  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
 3UD  CONST_01  C28  C27  C32  C31     0.00   0.0  0
 3UD  CONST_02  C28  C29  C30  C31     0.00   0.0  0
 3UD  CONST_03  C29  C28  C27  C32     0.00   0.0  0
 3UD  CONST_04  C29  C30  C31  C32     0.00   0.0  0
 3UD  CONST_05  C27  C28  C29  C30     0.00   0.0  0
 3UD  CONST_06  C27  C32  C31  C30     0.00   0.0  0
 3UD  CONST_07  C23  C24  C25  C1      0.00   0.0  0
 3UD  CONST_08  C23  C22  C21  C1      0.00   0.0  0
 3UD  CONST_09  C22  C23  C24  C25     0.00   0.0  0
 3UD  CONST_10  C22  C21  C1   C25     0.00   0.0  0
 3UD  CONST_11  C21  C22  C23  C24     0.00   0.0  0
 3UD  CONST_12  C21  C1   C25  C24     0.00   0.0  0
 3UD  CONST_13  C8   C9   C10  C4      0.00   0.0  0
 3UD  CONST_14  C8   C7   C6   C4      0.00   0.0  0
 3UD  CONST_15  C7   C6   C4   C10     0.00   0.0  0
 3UD  CONST_16  C7   C8   C9   C10     0.00   0.0  0
 3UD  CONST_17  C6   C4   C10  C9      0.00   0.0  0
 3UD  CONST_18  C6   C7   C8   C9      0.00   0.0  0
 3UD  CONST_19  C24  C25  C1   C2    180.00   0.0  0
 3UD  CONST_20  C22  C21  C1   C2    180.00   0.0  0
 3UD  CONST_21  C9   C10  C4   C3    180.00   0.0  0
 3UD  CONST_22  C7   C6   C4   C3    180.00   0.0  0
 3UD  CONST_23  C2   N1   C17  C18     0.00   0.0  0
 3UD  CONST_24  C27  C32  C31  O5    180.00   0.0  0
 3UD  CONST_25  C29  C30  C31  O5    180.00   0.0  0
 3UD  CONST_26  N2   C27  C32  C31   180.00   0.0  0
 3UD  CONST_27  C33  C30  C31  C32   180.00   0.0  0
 3UD  CONST_28  C28  C29  C30  C33   180.00   0.0  0
 3UD  CONST_29  N2   C27  C28  C29   180.00   0.0  0
 3UD  CONST_30  F1   C24  C25  C1    180.00   0.0  0
 3UD  CONST_31  CL2  C23  C24  C25   180.00   0.0  0
 3UD  CONST_32  C22  C23  C24  F1    180.00   0.0  0
 3UD  CONST_33  C21  C22  C23  CL2   180.00   0.0  0
 3UD  CONST_34  CL1  C9   C10  C4    180.00   0.0  0
 3UD  CONST_35  C7   C8   C9   CL1   180.00   0.0  0
 3UD  CONST_36  C11  N1   C17  C18   180.00   0.0  0
 3UD  CONST_37  C2   N1   C17  O1    180.00   0.0  0
 3UD  CONST_38  H6   C29  C30  C31   180.00   0.0  0
 3UD  CONST_39  H7   C28  C27  C32   180.00   0.0  0
 3UD  CONST_40  H4   C32  C31  C30   180.00   0.0  0
 3UD  CONST_41  H34  C25  C1   C2      0.00   0.0  0
 3UD  CONST_42  H36  C21  C1   C2      0.00   0.0  0
 3UD  CONST_43  H35  C22  C21  C1    180.00   0.0  0
 3UD  CONST_44  H38  C10  C4   C3      0.00   0.0  0
 3UD  CONST_45  H41  C6   C4   C3      0.00   0.0  0
 3UD  CONST_46  H40  C7   C6   C4    180.00   0.0  0
 3UD  CONST_47  H39  C8   C9   C10   180.00   0.0  0
 3UD  CONST_48  C20  N2   C27  C32   180.00   0.0  0
 3UD  CONST_49  C20  N2   C27  C28     0.00   0.0  0
 3UD  CONST_50  C11  N1   C17  O1      0.00   0.0  0
 3UD  CONST_51  H8   N2   C27  C32     0.00   0.0  0
 3UD  CONST_52  C19  C20  N2   C27   180.00   0.0  0
 3UD  CONST_53  O2   C20  N2   C27     0.00   0.0  0
 3UD  Var_01    C35  C36  C12  C11  -106.98  30.0  1
 3UD  Var_02    H18  C35  C36  C12  -107.39  30.0  1
 3UD  Var_03    C32  C31  O5   C34     3.16  30.0  2
 3UD  Var_04    O6   C33  C30  C31   -29.78  30.0  2
 3UD  Var_05    C18  C19  C20  N2     97.22  30.0  1
 3UD  Var_06    H1   C34  O5   C31   -62.44  30.0  3
 3UD  Var_07    O3   S1   C13  C11   -76.14  30.0  3
 3UD  Var_08    C16  C14  S1   C13   -65.59  30.0  3
 3UD  Var_09    H24  C16  C14  S1     64.84  30.0  3
 3UD  Var_10    H27  C37  C14  S1     55.98  30.0  3
 3UD  Var_11    H30  C15  C14  S1     58.56  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
 3UD  chir_01  C18  C17  C5   C26  negativ
 3UD  chir_02  C11  N1   C12  C13  negativ
 3UD  chir_04  C2   N1   C3   C1   negativ
 3UD  chir_05  C3   C5   C4   C2   positiv
 3UD  chir_06  C12  C36  C35  C11  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
 3UD  plan-1  O5   0.020
 3UD  plan-1  C31  0.020
 3UD  plan-1  C32  0.020
 3UD  plan-1  C30  0.020
 3UD  plan-1  C33  0.020
 3UD  plan-1  C29  0.020
 3UD  plan-1  C28  0.020
 3UD  plan-1  C27  0.020
 3UD  plan-1  N2   0.020
 3UD  plan-1  H4   0.020
 3UD  plan-1  H6   0.020
 3UD  plan-1  H7   0.020
 3UD  plan-2  C2   0.020
 3UD  plan-2  C1   0.020
 3UD  plan-2  C25  0.020
 3UD  plan-2  C24  0.020
 3UD  plan-2  F1   0.020
 3UD  plan-2  C23  0.020
 3UD  plan-2  CL2  0.020
 3UD  plan-2  C22  0.020
 3UD  plan-2  C21  0.020
 3UD  plan-2  H34  0.020
 3UD  plan-2  H35  0.020
 3UD  plan-2  H36  0.020
 3UD  plan-3  C3   0.020
 3UD  plan-3  C4   0.020
 3UD  plan-3  C10  0.020
 3UD  plan-3  C9   0.020
 3UD  plan-3  CL1  0.020
 3UD  plan-3  C8   0.020
 3UD  plan-3  C7   0.020
 3UD  plan-3  C6   0.020
 3UD  plan-3  H38  0.020
 3UD  plan-3  H39  0.020
 3UD  plan-3  H40  0.020
 3UD  plan-3  H41  0.020
 3UD  plan-4  C27  0.020
 3UD  plan-4  N2   0.020
 3UD  plan-4  C20  0.020
 3UD  plan-4  O2   0.020
 3UD  plan-4  C19  0.020
 3UD  plan-4  H8   0.020
 3UD  plan-5  C18  0.020
 3UD  plan-5  C17  0.020
 3UD  plan-5  O1   0.020
 3UD  plan-5  N1   0.020
 3UD  plan-5  C11  0.020
 3UD  plan-5  C2   0.020
 3UD  plan-6  C30  0.020
 3UD  plan-6  C33  0.020
 3UD  plan-6  O7   0.020
 3UD  plan-6  O6   0.020

