# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Jul 30 20:30:00 2021
#   Inital geometry file: a 177 line input string
#   Ligand name: ~{tert}-butyl (2'~{R},3~{R})-2'-[3-[4-(hydroxymethyl)-3-methylsulfonyl-phenyl]phenyl]-2-oxidanylidene-spiro[1~{H}-indole-3,3'-pyrrolidine]-1'-carboxylate
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(C)(C)OC(=O)N1CC[C@@]2([C@H]1c3cccc(c3)c4ccc(CO)c(c4)[S](C)(=O)=O)C(=O)Nc5ccccc25
#
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
 D3R  D3R  '~{tert}-butyl (2'~{R},3~{R})-2'-[3-[4-(hydroxymethyl)-3-methylsulfonyl-phenyl]phenyl]-2-oxidanylidene-spiro[1~{H}-indole-3,3'-pyrrolidine]-1'-carboxylate'  ligand  71  39  .  2022-03-18  2022-07-24
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_D3R
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
 D3R  C6   C  CR16  0  -0.324  -16.1284  22.2966   1.3595
 D3R  C2   C  CR16  0  -0.266  -15.9838  22.5060  -1.0429
 D3R  C8   C  CR5   0   0.589  -12.4465  21.9335   1.8719
 D3R  C5   C  CR56  0   0.136  -14.7521  22.2053   1.4193
 D3R  C4   C  CR56  0   0.364  -14.0085  22.2454   0.2415
 D3R  C13  C  CH2   0  -0.454  -14.0663  20.7400   3.4017
 D3R  C17  C  CT    0   0.198  -12.7811  25.2456   6.9378
 D3R  C18  C  CH3   0  -0.680  -13.8848  24.9517   7.9463
 D3R  C3   C  CR16  0  -0.308  -14.5961  22.3983  -0.9999
 D3R  C10  C  CH1   0  -0.112  -13.7526  23.1256   3.6526
 D3R  C9   C  CR5   0  -0.342  -13.8126  22.0056   2.5717
 D3R  C19  C  CH3   0  -0.667  -11.3983  25.2062   7.5752
 D3R  C20  C  CH3   0  -0.655  -13.0254  26.6023   6.2885
 D3R  C21  C  CR6   0   0.183  -15.0773  23.8044   3.9084
 D3R  O22  O  O     0  -0.442  -11.3690  21.7750   2.4055
 D3R  C1   C  CR16  0  -0.263  -16.7439  22.4509   0.1180
 D3R  N7   N  NR15  0  -0.741  -12.6608  22.0928   0.5414
 D3R  N11  N  NT    0  -0.498  -13.2485  22.4106   4.8093
 D3R  C12  C  CH2   0  -0.269  -13.2871  20.9625   4.6900
 D3R  O15  O  O     0  -0.519  -12.4580  22.3975   6.9250
 D3R  O16  O  O2    0  -0.494  -12.8659  24.3328   5.8136
 D3R  C23  C  CR16  0  -0.294  -15.4009  24.9508   3.1926
 D3R  C24  C  CR16  0  -0.226  -16.6065  25.5986   3.4116
 D3R  C25  C  CR16  0  -0.320  -17.4993  25.1120   4.3542
 D3R  C26  C  CR6   0   0.110  -17.1898  23.9654   5.0834
 D3R  C27  C  CR16  0  -0.370  -15.9770  23.3205   4.8476
 D3R  C28  C  CR6   0   0.099  -18.1175  23.4466   6.1061
 D3R  C29  C  CR16  0  -0.299  -18.7384  24.3137   7.0013
 D3R  C30  C  CR6   0  -0.171  -19.6062  23.8329   7.9688
 D3R  C31  C  CR6   0   0.058  -19.8928  22.4655   8.0873
 D3R  C32  C  CR16  0  -0.282  -19.2627  21.6132   7.1879
 D3R  C33  C  CR16  0  -0.282  -18.3908  22.0888   6.2210
 D3R  C34  C  CH2   0  -0.202  -20.8625  21.9128   9.1044
 D3R  O35  O  OH1   0  -0.663  -20.7174  20.5197   9.1828
 D3R  S36  S  S     0   1.190  -20.3372  24.9691   9.1354
 D3R  O37  O  OS    0  -0.668  -19.6928  24.7664  10.4325
 D3R  O38  O  OS    0  -0.670  -21.7900  24.8177   9.0619
 D3R  C39  C  CH3   0  -0.817  -19.9317  26.6064   8.5755
 D3R  H1   H  HCR6  0   0.253  -16.7331  22.2525   2.2560
 D3R  H2   H  HCR6  0   0.260  -16.4743  22.6293  -1.9998
 D3R  H3   H  HCH2  0   0.263  -15.1362  20.6583   3.6039
 D3R  H4   H  HCH2  0   0.280  -13.7656  19.8305   2.8828
 D3R  H5   H  HCH3  0   0.235  -14.8611  24.9405   7.4576
 D3R  H6   H  HCH3  0   0.245  -13.7410  24.0024   8.4580
 D3R  H7   H  HCH3  0   0.238  -13.9018  25.7372   8.7027
 D3R  H8   H  HCR6  0   0.268  -14.0037  22.4285  -1.9050
 D3R  H9   H  HCH1  0   0.291  -13.0449  23.8963   3.3349
 D3R  H10  H  HCH3  0   0.232  -11.3147  26.0105   8.3076
 D3R  H11  H  HCH3  0   0.244  -11.2079  24.2665   8.0887
 D3R  H12  H  HCH3  0   0.234  -10.6196  25.3586   6.8261
 D3R  H13  H  HCH3  0   0.238  -14.0000  26.6285   5.7984
 D3R  H14  H  HCH3  0   0.228  -13.0031  27.3875   7.0437
 D3R  H15  H  HCH3  0   0.235  -12.2612  26.8290   5.5435
 D3R  H16  H  HCR6  0   0.254  -17.8213  22.5275   0.0604
 D3R  H17  H  HNR5  0   0.413  -11.9208  22.0826  -0.1444
 D3R  H18  H  HCH2  0   0.255  -13.7877  20.5069   5.5449
 D3R  H19  H  HCH2  0   0.251  -12.2793  20.5492   4.6305
 D3R  H20  H  HCR6  0   0.249  -14.7029  25.3456   2.4641
 D3R  H21  H  HCR6  0   0.259  -16.8519  26.4898   2.8489
 D3R  H22  H  HCR6  0   0.255  -18.4438  25.6179   4.5123
 D3R  H23  H  HCR6  0   0.250  -15.7240  22.4498   5.4412
 D3R  H24  H  HCR6  0   0.282  -18.5096  25.3684   6.9355
 D3R  H25  H  HCR6  0   0.273  -19.4600  20.5522   7.2335
 D3R  H26  H  HCR6  0   0.263  -17.9366  21.3864   5.5331
 D3R  H27  H  HCH2  0   0.218  -20.6851  22.3799  10.0795
 D3R  H28  H  HCH2  0   0.242  -21.8767  22.1936   8.7998
 D3R  H29  H  HOH1  0   0.467  -21.5000  20.1638   9.6124
 D3R  H30  H  HCH3  0   0.301  -18.8599  26.7775   8.6264
 D3R  H31  H  HCH3  0   0.303  -20.3152  26.7754   7.5726
 D3R  H32  H  HCH3  0   0.330  -20.4360  27.2723   9.2755
 D3R  C14  C  C     0   0.762  -12.8267  23.0117   5.9425

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
 D3R  C2   C3   aromatic  1.393  0.020  1.393
 D3R  C2   C1   aromatic  1.389  0.020  1.389
 D3R  C3   C4   aromatic  1.382  0.020  1.382
 D3R  C1   C6   aromatic  1.394  0.020  1.394
 D3R  C4   N7   single    1.389  0.020  1.389
 D3R  C4   C5   aromatic  1.394  0.020  1.394
 D3R  N7   C8   single    1.357  0.020  1.357
 D3R  C6   C5   aromatic  1.381  0.020  1.381
 D3R  C5   C9   single    1.500  0.020  1.500
 D3R  C8   O22  double    1.213  0.020  1.213
 D3R  C8   C9   single    1.537  0.020  1.537
 D3R  C9   C13  single    1.535  0.020  1.535
 D3R  C9   C10  single    1.558  0.020  1.558
 D3R  C23  C24  aromatic  1.386  0.020  1.386
 D3R  C23  C21  aromatic  1.390  0.020  1.390
 D3R  C24  C25  aromatic  1.387  0.020  1.387
 D3R  C13  C12  single    1.522  0.020  1.522
 D3R  C10  C21  single    1.510  0.020  1.510
 D3R  C10  N11  single    1.450  0.020  1.450
 D3R  C21  C27  aromatic  1.388  0.020  1.388
 D3R  C25  C26  aromatic  1.394  0.020  1.394
 D3R  C27  C26  aromatic  1.394  0.020  1.394
 D3R  N11  C12  single    1.454  0.020  1.454
 D3R  N11  C14  single    1.350  0.020  1.350
 D3R  C26  C28  single    1.475  0.020  1.475
 D3R  C19  C17  single    1.523  0.020  1.523
 D3R  O16  C14  single    1.328  0.020  1.328
 D3R  O16  C17  single    1.451  0.020  1.451
 D3R  C20  C17  single    1.524  0.020  1.524
 D3R  C14  O15  double    1.216  0.020  1.216
 D3R  C28  C33  aromatic  1.390  0.020  1.390
 D3R  C28  C29  aromatic  1.392  0.020  1.392
 D3R  C17  C18  single    1.524  0.020  1.524
 D3R  C33  C32  aromatic  1.386  0.020  1.386
 D3R  C29  C30  aromatic  1.386  0.020  1.386
 D3R  C32  C31  aromatic  1.390  0.020  1.390
 D3R  O38  S36  double    1.463  0.020  1.463
 D3R  C30  C31  aromatic  1.402  0.020  1.402
 D3R  C30  S36  single    1.785  0.020  1.785
 D3R  C31  C34  single    1.510  0.020  1.510
 D3R  S36  C39  single    1.777  0.020  1.777
 D3R  S36  O37  double    1.462  0.020  1.462
 D3R  C34  O35  single    1.403  0.020  1.403
 D3R  C6   H1   single    0.930  0.020  1.080
 D3R  C2   H2   single    0.930  0.020  1.080
 D3R  C13  H3   single    0.970  0.020  1.090
 D3R  C13  H4   single    0.970  0.020  1.090
 D3R  C18  H5   single    0.970  0.020  1.090
 D3R  C18  H6   single    0.970  0.020  1.090
 D3R  C18  H7   single    0.970  0.020  1.090
 D3R  C3   H8   single    0.930  0.020  1.080
 D3R  C10  H9   single    0.970  0.020  1.090
 D3R  C19  H10  single    0.970  0.020  1.090
 D3R  C19  H11  single    0.970  0.020  1.090
 D3R  C19  H12  single    0.970  0.020  1.090
 D3R  C20  H13  single    0.970  0.020  1.090
 D3R  C20  H14  single    0.970  0.020  1.090
 D3R  C20  H15  single    0.970  0.020  1.090
 D3R  C1   H16  single    0.930  0.020  1.080
 D3R  N7   H17  single    0.860  0.020  1.020
 D3R  C12  H18  single    0.970  0.020  1.090
 D3R  C12  H19  single    0.970  0.020  1.090
 D3R  C23  H20  single    0.930  0.020  1.080
 D3R  C24  H21  single    0.930  0.020  1.080
 D3R  C25  H22  single    0.930  0.020  1.080
 D3R  C27  H23  single    0.930  0.020  1.080
 D3R  C29  H24  single    0.930  0.020  1.080
 D3R  C32  H25  single    0.930  0.020  1.080
 D3R  C33  H26  single    0.930  0.020  1.080
 D3R  C34  H27  single    0.970  0.020  1.090
 D3R  C34  H28  single    0.970  0.020  1.090
 D3R  O35  H29  single    0.850  0.020  0.980
 D3R  C39  H30  single    0.970  0.020  1.090
 D3R  C39  H31  single    0.970  0.020  1.090
 D3R  C39  H32  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
 D3R  H1   C6   C1   119.70  3.000
 D3R  H1   C6   C5   121.22  3.000
 D3R  C1   C6   C5   119.08  3.000
 D3R  H2   C2   C1   119.71  3.000
 D3R  H2   C2   C3   119.19  3.000
 D3R  C1   C2   C3   121.10  3.000
 D3R  N7   C8   O22  125.94  3.000
 D3R  O22  C8   C9   126.56  3.000
 D3R  N7   C8   C9   107.50  3.000
 D3R  C9   C5   C4   108.60  3.000
 D3R  C9   C5   C6   131.79  3.000
 D3R  C4   C5   C6   119.56  3.000
 D3R  N7   C4   C3   128.22  3.000
 D3R  N7   C4   C5   109.40  3.000
 D3R  C3   C4   C5   122.38  3.000
 D3R  H4   C13  H3   107.23  3.000
 D3R  H4   C13  C12  112.57  3.000
 D3R  H3   C13  C12  110.85  3.000
 D3R  H4   C13  C9   112.66  3.000
 D3R  H3   C13  C9   108.90  3.000
 D3R  C12  C13  C9   104.63  3.000
 D3R  O16  C17  C20  102.75  3.000
 D3R  C20  C17  C19  110.30  3.000
 D3R  O16  C17  C19  111.17  3.000
 D3R  C20  C17  C18  109.73  3.000
 D3R  O16  C17  C18  110.44  3.000
 D3R  C19  C17  C18  112.06  3.000
 D3R  H7   C18  H6   107.71  3.000
 D3R  H7   C18  H5   107.69  3.000
 D3R  H6   C18  H5   108.65  3.000
 D3R  H7   C18  C17  109.35  3.000
 D3R  H6   C18  C17  112.57  3.000
 D3R  H5   C18  C17  110.70  3.000
 D3R  H8   C3   C4   121.44  3.000
 D3R  H8   C3   C2   121.17  3.000
 D3R  C4   C3   C2   117.39  3.000
 D3R  H9   C10  N11  110.75  3.000
 D3R  H9   C10  C21  107.46  3.000
 D3R  N11  C10  C21  113.04  3.000
 D3R  H9   C10  C9   109.27  3.000
 D3R  N11  C10  C9   102.26  3.000
 D3R  C21  C10  C9   114.01  3.000
 D3R  C10  C9   C13  102.95  3.000
 D3R  C10  C9   C5   117.48  3.000
 D3R  C13  C9   C5   114.94  3.000
 D3R  C10  C9   C8   108.39  3.000
 D3R  C13  C9   C8   110.77  3.000
 D3R  C5   C9   C8   102.31  3.000
 D3R  H12  C19  H11  108.65  3.000
 D3R  H12  C19  H10  107.65  3.000
 D3R  H11  C19  H10  107.85  3.000
 D3R  H12  C19  C17  110.91  3.000
 D3R  H11  C19  C17  112.26  3.000
 D3R  H10  C19  C17  109.36  3.000
 D3R  H15  C20  H14  108.01  3.000
 D3R  H15  C20  H13  108.30  3.000
 D3R  H14  C20  H13  108.19  3.000
 D3R  H15  C20  C17  111.32  3.000
 D3R  H14  C20  C17  110.06  3.000
 D3R  H13  C20  C17  110.85  3.000
 D3R  C27  C21  C23  119.03  3.000
 D3R  C27  C21  C10  121.78  3.000
 D3R  C23  C21  C10  119.19  3.000
 D3R  H16  C1   C2   119.86  3.000
 D3R  H16  C1   C6   119.67  3.000
 D3R  C2   C1   C6   120.47  3.000
 D3R  H17  N7   C4   124.47  3.000
 D3R  H17  N7   C8   123.33  3.000
 D3R  C4   N7   C8   112.20  3.000
 D3R  C12  N11  C10  114.61  3.000
 D3R  C12  N11  C14  121.38  3.000
 D3R  C10  N11  C14  123.95  3.000
 D3R  H19  C12  H18  107.97  3.000
 D3R  H19  C12  N11  110.94  3.000
 D3R  H18  C12  N11  111.35  3.000
 D3R  H19  C12  C13  111.81  3.000
 D3R  H18  C12  C13  111.56  3.000
 D3R  N11  C12  C13  103.22  3.000
 D3R  C17  O16  C14  123.31  3.000
 D3R  H20  C23  C24  119.76  3.000
 D3R  H20  C23  C21  119.79  3.000
 D3R  C24  C23  C21  120.45  3.000
 D3R  H21  C24  C25  119.77  3.000
 D3R  H21  C24  C23  120.00  3.000
 D3R  C25  C24  C23  120.23  3.000
 D3R  H22  C25  C26  120.10  3.000
 D3R  H22  C25  C24  119.79  3.000
 D3R  C26  C25  C24  120.10  3.000
 D3R  C28  C26  C27  120.13  3.000
 D3R  C28  C26  C25  120.83  3.000
 D3R  C27  C26  C25  119.03  3.000
 D3R  H23  C27  C26  118.83  3.000
 D3R  H23  C27  C21  119.97  3.000
 D3R  C26  C27  C21  121.16  3.000
 D3R  C33  C28  C29  117.87  3.000
 D3R  C29  C28  C26  120.48  3.000
 D3R  C33  C28  C26  121.65  3.000
 D3R  H24  C29  C30  120.90  3.000
 D3R  H24  C29  C28  118.29  3.000
 D3R  C30  C29  C28  120.80  3.000
 D3R  S36  C30  C31  118.81  3.000
 D3R  S36  C30  C29  119.46  3.000
 D3R  C31  C30  C29  121.70  3.000
 D3R  C34  C31  C32  120.16  3.000
 D3R  C34  C31  C30  123.03  3.000
 D3R  C32  C31  C30  116.78  3.000
 D3R  H25  C32  C33  118.78  3.000
 D3R  H25  C32  C31  119.48  3.000
 D3R  C33  C32  C31  121.74  3.000
 D3R  H26  C33  C32  118.97  3.000
 D3R  H26  C33  C28  119.91  3.000
 D3R  C32  C33  C28  121.11  3.000
 D3R  H28  C34  H27  106.74  3.000
 D3R  H28  C34  O35  111.46  3.000
 D3R  H27  C34  O35  110.90  3.000
 D3R  H28  C34  C31  108.27  3.000
 D3R  H27  C34  C31  109.84  3.000
 D3R  O35  C34  C31  109.56  3.000
 D3R  H29  O35  C34  107.98  3.000
 D3R  C39  S36  O38  107.83  3.000
 D3R  C39  S36  O37  107.85  3.000
 D3R  O38  S36  O37  117.90  3.000
 D3R  O37  S36  C30  108.11  3.000
 D3R  C39  S36  C30  106.68  3.000
 D3R  O38  S36  C30  107.94  3.000
 D3R  H32  C39  H31  109.54  3.000
 D3R  H32  C39  H30  109.28  3.000
 D3R  H31  C39  H30  111.52  3.000
 D3R  H32  C39  S36  104.77  3.000
 D3R  H31  C39  S36  110.69  3.000
 D3R  H30  C39  S36  110.81  3.000
 D3R  O16  C14  O15  126.15  3.000
 D3R  O15  C14  N11  123.23  3.000
 D3R  O16  C14  N11  110.62  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
 D3R  CONST_01  C3   C2   C1   C6      0.00   0.0  0
 D3R  CONST_02  C3   C4   C5   C6      0.00   0.0  0
 D3R  CONST_03  C5   C4   C3   C2      0.00   0.0  0
 D3R  CONST_04  C5   C6   C1   C2      0.00   0.0  0
 D3R  CONST_05  C1   C2   C3   C4      0.00   0.0  0
 D3R  CONST_06  C1   C6   C5   C4      0.00   0.0  0
 D3R  CONST_07  C25  C24  C23  C21     0.00   0.0  0
 D3R  CONST_08  C25  C26  C27  C21     0.00   0.0  0
 D3R  CONST_09  C28  C26  C27  C21   180.00   0.0  0
 D3R  CONST_10  C26  C25  C24  C23     0.00   0.0  0
 D3R  CONST_11  C26  C27  C21  C23     0.00   0.0  0
 D3R  CONST_12  C27  C21  C23  C24     0.00   0.0  0
 D3R  CONST_13  C27  C26  C25  C24     0.00   0.0  0
 D3R  CONST_14  C28  C26  C25  C24   180.00   0.0  0
 D3R  CONST_17  C32  C33  C28  C26   180.00   0.0  0
 D3R  CONST_18  C30  C29  C28  C26   180.00   0.0  0
 D3R  CONST_21  C31  C32  C33  C28     0.00   0.0  0
 D3R  CONST_22  C31  C30  C29  C28     0.00   0.0  0
 D3R  CONST_23  C32  C33  C28  C29     0.00   0.0  0
 D3R  CONST_24  C32  C31  C30  C29     0.00   0.0  0
 D3R  CONST_25  C33  C28  C29  C30     0.00   0.0  0
 D3R  CONST_26  C33  C32  C31  C30     0.00   0.0  0
 D3R  CONST_27  C9   C5   C4   C3    180.00   0.0  0
 D3R  CONST_28  C24  C23  C21  C10   180.00   0.0  0
 D3R  CONST_29  C26  C27  C21  C10   180.00   0.0  0
 D3R  CONST_30  N7   C4   C5   C9      0.00   0.0  0
 D3R  CONST_31  C1   C6   C5   C9    180.00   0.0  0
 D3R  CONST_32  C9   C8   N7   C4      0.00   0.0  0
 D3R  CONST_33  S36  C30  C29  C28   180.00   0.0  0
 D3R  CONST_34  C34  C31  C30  C29   180.00   0.0  0
 D3R  CONST_35  S36  C30  C31  C32   180.00   0.0  0
 D3R  CONST_36  C34  C31  C32  C33   180.00   0.0  0
 D3R  CONST_37  O22  C8   N7   C4    180.00   0.0  0
 D3R  CONST_38  H2   C2   C1   C6    180.00   0.0  0
 D3R  CONST_39  H1   C6   C1   C2    180.00   0.0  0
 D3R  CONST_40  H8   C3   C4   C5    180.00   0.0  0
 D3R  CONST_41  H16  C1   C6   C5    180.00   0.0  0
 D3R  CONST_42  H20  C23  C21  C10     0.00   0.0  0
 D3R  CONST_43  H23  C27  C21  C10     0.00   0.0  0
 D3R  CONST_44  H21  C24  C23  C21   180.00   0.0  0
 D3R  CONST_45  H22  C25  C24  C23   180.00   0.0  0
 D3R  CONST_46  H26  C33  C28  C26     0.00   0.0  0
 D3R  CONST_47  H24  C29  C28  C26     0.00   0.0  0
 D3R  CONST_48  H25  C32  C33  C28   180.00   0.0  0
 D3R  CONST_49  H17  N7   C8   C9    180.00   0.0  0
 D3R  Var_01    C10  N11  C12  C13    -8.09  30.0  1
 D3R  Var_02    N11  C12  C13  C9     26.99  30.0  1
 D3R  Var_03    O16  C14  N11  C10    -3.66  30.0  2
 D3R  Var_04    O38  S36  C30  C29   124.68  30.0  2
 D3R  Var_05    O35  C34  C31  C30  -166.95  30.0  2
 D3R  Var_06    N11  C14  O16  C17   164.95  30.0  3
 D3R  Var_07    H30  C39  S36  C30   -65.23  30.0  3
 D3R  Var_08    C19  C17  O16  C14    68.04  30.0  3
 D3R  Var_09    H10  C19  C17  C18   -64.89  30.0  3
 D3R  Var_10    H13  C20  C17  C18   -58.07  30.0  3
 D3R  Var_11    H5   C18  C17  C19  -177.41  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
 D3R  chir_01  C10  C9  C21  N11  negativ
 D3R  chir_02  C9   C8  C13  C10  negativ

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
 D3R  plan-1  C10  0.020
 D3R  plan-1  C21  0.020
 D3R  plan-1  C23  0.020
 D3R  plan-1  C24  0.020
 D3R  plan-1  C25  0.020
 D3R  plan-1  C26  0.020
 D3R  plan-1  C27  0.020
 D3R  plan-1  C28  0.020
 D3R  plan-1  H20  0.020
 D3R  plan-1  H21  0.020
 D3R  plan-1  H22  0.020
 D3R  plan-1  H23  0.020
 D3R  plan-2  C26  0.020
 D3R  plan-2  C28  0.020
 D3R  plan-2  C29  0.020
 D3R  plan-2  C30  0.020
 D3R  plan-2  C31  0.020
 D3R  plan-2  C32  0.020
 D3R  plan-2  C33  0.020
 D3R  plan-2  C34  0.020
 D3R  plan-2  S36  0.020
 D3R  plan-2  H24  0.020
 D3R  plan-2  H25  0.020
 D3R  plan-2  H26  0.020
 D3R  plan-3  C6   0.020
 D3R  plan-3  C2   0.020
 D3R  plan-3  C8   0.020
 D3R  plan-3  C5   0.020
 D3R  plan-3  C4   0.020
 D3R  plan-3  C3   0.020
 D3R  plan-3  C9   0.020
 D3R  plan-3  O22  0.020
 D3R  plan-3  C1   0.020
 D3R  plan-3  N7   0.020
 D3R  plan-3  H1   0.020
 D3R  plan-3  H2   0.020
 D3R  plan-3  H8   0.020
 D3R  plan-3  H16  0.020
 D3R  plan-3  H17  0.020
 D3R  plan-4  N11  0.020
 D3R  plan-4  O15  0.020
 D3R  plan-4  O16  0.020
 D3R  plan-4  C14  0.020

