# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue May  5 09:44:31 2020
#   Inital geometry file: a 158 line input string
#   Ligand name: 1-[(2S,4S)-4-[4-(4-fluorophenyl)-1H-1,2,3-triazol-1-yl]-2-(pyrrolidin-1-ylcarbonyl)pyrrolidin-1-yl]-4-phenylbutan-1-one
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Fc1ccc(cc1)c2cn(nn2)[C@H]3C[C@H](N(C3)C(=O)CCCc4ccccc4)C(=O)N5CCCC5
#
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
 TDV  TDV  1-[(2S,4S)-4-[4-(4-fluorophenyl)-1H-1,2,3-triazol-1-yl]-2-(pyrrolidin-1-ylcarbonyl)pyrrolidin-1-yl]-4-phenylbutan-1-one  peptide  65  35  .  2022-03-23  2022-03-23
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_TDV
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
 TDV  C12   C  CH2   0  -0.606  -2.5890  -0.8690   0.8252
 TDV  C13   C  CH2   0  -0.406  -4.0645  -1.0983   0.5344
 TDV  C14   C  CH2   0  -0.507  -4.4488  -2.5684   0.7020
 TDV  C15   C  CR6   0   0.137  -5.9047  -2.8004   0.4073
 TDV  C20   C  CR16  0  -0.309  -6.3485  -2.9368  -0.9074
 TDV  C16   C  CR16  0  -0.317  -6.8484  -2.8404   1.4311
 TDV  C19   C  CR16  0  -0.240  -7.6963  -3.1070  -1.1924
 TDV  C17   C  CR16  0  -0.239  -8.1986  -3.0112   1.1517
 TDV  C18   C  CR16  0  -0.275  -8.6279  -3.1439  -0.1620
 TDV  C10   C  C     0   0.586  -2.1631   0.5689   0.6402
 TDV  O11   O  O     0  -0.494  -2.9580   1.4778   0.4444
 TDV  C32   C  CR6   0   0.518   7.7603  -2.5728  -1.1461
 TDV  C31   C  CR16  0  -0.397   7.9376  -2.0803   0.1324
 TDV  C30   C  CR16  0  -0.269   6.8615  -1.4873   0.7731
 TDV  C33   C  CR16  0  -0.393   6.5450  -2.4921  -1.7985
 TDV  C34   C  CR16  0  -0.314   5.4782  -1.8981  -1.1435
 TDV  C29   C  CR6   0   0.051   5.6196  -1.3845   0.1456
 TDV  C27   C  CR5   0   0.159   4.4920  -0.7571   0.8285
 TDV  N26   N  N     0  -0.319   4.4879  -0.5058   2.1586
 TDV  N25   N  N     0  -0.087   3.3764   0.0475   2.4864
 TDV  C28   C  CR15  0  -0.087   3.2921  -0.3169   0.3223
 TDV  N24   N  NR5   0  -0.279   2.6421   0.1695   1.3930
 TDV  C22   C  CH1   0  -0.117   1.3302   0.7691   1.4635
 TDV  C21   C  CH2   0  -0.259   0.2150  -0.1363   0.9466
 TDV  C23   C  CH2   0  -0.486   1.1735   2.0336   0.6237
 TDV  C8    C  CH1   0  -0.181  -0.3492   2.1708   0.4893
 TDV  C6    C  C     0   0.563  -0.7192   2.6599  -0.9096
 TDV  O7    O  O     0  -0.502  -0.7647   1.8695  -1.8427
 TDV  N9    N  NT    0  -0.486  -0.8402   0.8210   0.7034
 TDV  N5    N  NT    0  -0.473  -0.9194   3.9720  -1.0596
 TDV  C4    C  CH2   0  -0.261  -1.2875   4.5375  -2.3555
 TDV  C3    C  CH2   0  -0.485  -1.7539   5.9448  -2.0060
 TDV  C2    C  CH2   0  -0.475  -0.9102   6.2971  -0.7857
 TDV  C1    C  CH2   0  -0.283  -0.8605   4.9868  -0.0080
 TDV  H121  H  HCH2  0   0.275  -2.3590  -1.1763   1.8517
 TDV  H122  H  HCH2  0   0.267  -1.9764  -1.5111   0.1847
 TDV  H131  H  HCH2  0   0.234  -4.6778  -0.4866   1.1993
 TDV  H132  H  HCH2  0   0.234  -4.2957  -0.7787  -0.4848
 TDV  H141  H  HCH2  0   0.240  -3.8355  -3.1808   0.0349
 TDV  H142  H  HCH2  0   0.240  -4.2200  -2.8937   1.7206
 TDV  H20   H  HCR6  0   0.245  -5.6290  -2.9108  -1.7180
 TDV  H16   H  HCR6  0   0.245  -6.5244  -2.7387   2.4607
 TDV  H19   H  HCR6  0   0.252  -8.0192  -3.2143  -2.2203
 TDV  H17   H  HCR6  0   0.253  -8.9152  -3.0443   1.9621
 TDV  H18   H  HCR6  0   0.252  -9.6796  -3.2749  -0.3815
 TDV  H33   H  HCR6  0   0.284   6.4266  -2.8912  -2.7972
 TDV  H30   H  HCR6  0   0.266   6.9980  -1.0950   1.7719
 TDV  H34   H  HCR6  0   0.264   4.5222  -1.8501  -1.6494
 TDV  H28   H  HCR5  0   0.321   2.8864  -0.3019  -0.6751
 TDV  H22   H  HCH1  0   0.313   1.1617   0.9915   2.5172
 TDV  H211  H  HCH2  0   0.256   0.5169  -0.6503   0.0275
 TDV  H212  H  HCH2  0   0.283  -0.0691  -0.8885   1.6803
 TDV  H231  H  HCH2  0   0.289   1.6310   2.9046   1.0884
 TDV  H232  H  HCH2  0   0.274   1.6345   1.8904  -0.3564
 TDV  H8    H  HCH1  0   0.295  -0.7486   2.8294   1.2634
 TDV  H41C  H  HCH2  0   0.238  -0.4218   4.5567  -3.0232
 TDV  H42C  H  HCH2  0   0.249  -2.0626   3.9392  -2.8339
 TDV  H11C  H  HCH2  0   0.247  -1.7167   4.8961   0.6662
 TDV  H12C  H  HCH2  0   0.256   0.0492   4.9029   0.5874
 TDV  H31C  H  HCH2  0   0.253  -1.6229   6.6398  -2.8341
 TDV  H32C  H  HCH2  0   0.240  -2.8137   5.9361  -1.7421
 TDV  H21C  H  HCH2  0   0.242   0.0965   6.5883  -1.0930
 TDV  H22C  H  HCH2  0   0.254  -1.3265   7.1085  -0.1903
 TDV  H31   H  HCR6  0   0.283   8.9006  -2.1532   0.6208
 TDV  F35   F  F     0  -0.313   8.7982  -3.1489  -1.7717

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
 TDV  F35  C32   single    1.342  0.020  1.342
 TDV  C32  C31   aromatic  1.382  0.020  1.382
 TDV  C32  C33   aromatic  1.382  0.020  1.382
 TDV  C31  C30   aromatic  1.386  0.020  1.386
 TDV  C30  C29   aromatic  1.395  0.020  1.395
 TDV  C33  C34   aromatic  1.386  0.020  1.386
 TDV  C34  C29   aromatic  1.395  0.020  1.395
 TDV  C29  C27   single    1.460  0.020  1.460
 TDV  C27  N26   aromatic  1.354  0.020  1.354
 TDV  C27  C28   aromatic  1.375  0.020  1.375
 TDV  N26  N25   aromatic  1.284  0.020  1.284
 TDV  N25  N24   aromatic  1.323  0.020  1.323
 TDV  C28  N24   aromatic  1.344  0.020  1.344
 TDV  N24  C22   single    1.444  0.020  1.444
 TDV  C22  C21   single    1.527  0.020  1.527
 TDV  C22  C23   single    1.526  0.020  1.526
 TDV  C21  N9    single    1.445  0.020  1.445
 TDV  C23  C8    single    1.535  0.020  1.535
 TDV  C8   C6    single    1.527  0.020  1.527
 TDV  C8   N9    single    1.452  0.020  1.452
 TDV  C6   N5    single    1.336  0.020  1.336
 TDV  C6   O7    double    1.224  0.020  1.224
 TDV  N5   C4    single    1.461  0.020  1.461
 TDV  N5   C1    single    1.463  0.020  1.463
 TDV  C4   C3    single    1.523  0.020  1.523
 TDV  C3   C2    single    1.525  0.020  1.525
 TDV  C2   C1    single    1.524  0.020  1.524
 TDV  N9   C10   single    1.348  0.020  1.348
 TDV  C10  O11   double    1.223  0.020  1.223
 TDV  C10  C12   single    1.511  0.020  1.511
 TDV  C12  C13   single    1.521  0.020  1.521
 TDV  C13  C14   single    1.529  0.020  1.529
 TDV  C14  C15   single    1.503  0.020  1.503
 TDV  C15  C20   aromatic  1.394  0.020  1.394
 TDV  C15  C16   aromatic  1.393  0.020  1.393
 TDV  C20  C19   aromatic  1.388  0.020  1.388
 TDV  C19  C18   aromatic  1.390  0.020  1.390
 TDV  C18  C17   aromatic  1.388  0.020  1.388
 TDV  C17  C16   aromatic  1.389  0.020  1.389
 TDV  C31  H31   single    0.930  0.020  1.080
 TDV  C33  H33   single    0.930  0.020  1.080
 TDV  C30  H30   single    0.930  0.020  1.080
 TDV  C34  H34   single    0.930  0.020  1.080
 TDV  C28  H28   single    0.930  0.020  1.080
 TDV  C22  H22   single    0.970  0.020  1.090
 TDV  C21  H211  single    0.970  0.020  1.090
 TDV  C21  H212  single    0.970  0.020  1.090
 TDV  C23  H231  single    0.970  0.020  1.090
 TDV  C23  H232  single    0.970  0.020  1.090
 TDV  C8   H8    single    0.970  0.020  1.090
 TDV  C4   H41C  single    0.970  0.020  1.090
 TDV  C4   H42C  single    0.970  0.020  1.090
 TDV  C1   H11C  single    0.970  0.020  1.090
 TDV  C1   H12C  single    0.970  0.020  1.090
 TDV  C3   H31C  single    0.970  0.020  1.090
 TDV  C3   H32C  single    0.970  0.020  1.090
 TDV  C2   H21C  single    0.970  0.020  1.090
 TDV  C2   H22C  single    0.970  0.020  1.090
 TDV  C12  H121  single    0.970  0.020  1.090
 TDV  C12  H122  single    0.970  0.020  1.090
 TDV  C13  H131  single    0.970  0.020  1.090
 TDV  C13  H132  single    0.970  0.020  1.090
 TDV  C14  H141  single    0.970  0.020  1.090
 TDV  C14  H142  single    0.970  0.020  1.090
 TDV  C20  H20   single    0.930  0.020  1.080
 TDV  C16  H16   single    0.930  0.020  1.080
 TDV  C19  H19   single    0.930  0.020  1.080
 TDV  C18  H18   single    0.930  0.020  1.080
 TDV  C17  H17   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
 TDV  H122  C12  H121  105.43  3.000
 TDV  H122  C12  C10   109.20  3.000
 TDV  H121  C12  C10   108.81  3.000
 TDV  H122  C12  C13   110.03  3.000
 TDV  H121  C12  C13   109.90  3.000
 TDV  C10   C12  C13   113.17  3.000
 TDV  H132  C13  H131  106.57  3.000
 TDV  H132  C13  C14   109.28  3.000
 TDV  H131  C13  C14   109.31  3.000
 TDV  H132  C13  C12   109.84  3.000
 TDV  H131  C13  C12   110.12  3.000
 TDV  C14   C13  C12   111.58  3.000
 TDV  H142  C14  H141  106.51  3.000
 TDV  H142  C14  C15   109.84  3.000
 TDV  H141  C14  C15   109.70  3.000
 TDV  H142  C14  C13   109.61  3.000
 TDV  H141  C14  C13   109.31  3.000
 TDV  C15   C14  C13   111.74  3.000
 TDV  C16   C15  C20   118.33  3.000
 TDV  C16   C15  C14   121.09  3.000
 TDV  C20   C15  C14   120.54  3.000
 TDV  H20   C20  C19   119.59  3.000
 TDV  H20   C20  C15   119.43  3.000
 TDV  C19   C20  C15   120.98  3.000
 TDV  H16   C16  C17   119.53  3.000
 TDV  H16   C16  C15   119.53  3.000
 TDV  C17   C16  C15   120.94  3.000
 TDV  H19   C19  C18   120.09  3.000
 TDV  H19   C19  C20   119.78  3.000
 TDV  C18   C19  C20   120.13  3.000
 TDV  H17   C17  C18   120.06  3.000
 TDV  H17   C17  C16   119.78  3.000
 TDV  C18   C17  C16   120.16  3.000
 TDV  H18   C18  C17   120.25  3.000
 TDV  H18   C18  C19   120.29  3.000
 TDV  C17   C18  C19   119.46  3.000
 TDV  N9    C10  O11   120.40  3.000
 TDV  O11   C10  C12   122.93  3.000
 TDV  N9    C10  C12   116.67  3.000
 TDV  C33   C32  C31   121.94  3.000
 TDV  C33   C32  F35   119.03  3.000
 TDV  C31   C32  F35   119.03  3.000
 TDV  H31   C31  C30   120.75  3.000
 TDV  H31   C31  C32   120.52  3.000
 TDV  C30   C31  C32   118.73  3.000
 TDV  H30   C30  C29   120.05  3.000
 TDV  H30   C30  C31   118.95  3.000
 TDV  C29   C30  C31   120.99  3.000
 TDV  H33   C33  C34   120.68  3.000
 TDV  H33   C33  C32   120.69  3.000
 TDV  C34   C33  C32   118.63  3.000
 TDV  H34   C34  C29   120.34  3.000
 TDV  H34   C34  C33   118.55  3.000
 TDV  C29   C34  C33   121.11  3.000
 TDV  C27   C29  C34   120.81  3.000
 TDV  C27   C29  C30   120.59  3.000
 TDV  C34   C29  C30   118.60  3.000
 TDV  C28   C27  N26   107.45  3.000
 TDV  C28   C27  C29   129.75  3.000
 TDV  N26   C27  C29   122.80  3.000
 TDV  N25   N26  C27   109.47  3.000
 TDV  N24   N25  N26   108.01  3.000
 TDV  H28   C28  N24   123.42  3.000
 TDV  H28   C28  C27   132.41  3.000
 TDV  N24   C28  C27   104.16  3.000
 TDV  C22   N24  C28   128.95  3.000
 TDV  C22   N24  N25   120.15  3.000
 TDV  C28   N24  N25   110.90  3.000
 TDV  H22   C22  C23   110.30  3.000
 TDV  H22   C22  C21   109.60  3.000
 TDV  C23   C22  C21   103.30  3.000
 TDV  H22   C22  N24   105.81  3.000
 TDV  C23   C22  N24   114.23  3.000
 TDV  C21   C22  N24   113.64  3.000
 TDV  H212  C21  H211  108.25  3.000
 TDV  H212  C21  N9    112.37  3.000
 TDV  H211  C21  N9    111.77  3.000
 TDV  H212  C21  C22   111.85  3.000
 TDV  H211  C21  C22   111.16  3.000
 TDV  N9    C21  C22   101.39  3.000
 TDV  H232  C23  H231  108.10  3.000
 TDV  H232  C23  C8    110.60  3.000
 TDV  H231  C23  C8    112.52  3.000
 TDV  H232  C23  C22   109.98  3.000
 TDV  H231  C23  C22   112.65  3.000
 TDV  C8    C23  C22   102.95  3.000
 TDV  H8    C8   N9    109.41  3.000
 TDV  H8    C8   C6    111.57  3.000
 TDV  N9    C8   C6    110.53  3.000
 TDV  H8    C8   C23   110.77  3.000
 TDV  N9    C8   C23   103.85  3.000
 TDV  C6    C8   C23   110.44  3.000
 TDV  N5    C6   O7    122.91  3.000
 TDV  O7    C6   C8    120.04  3.000
 TDV  N5    C6   C8    116.98  3.000
 TDV  C8    N9   C21   113.18  3.000
 TDV  C8    N9   C10   119.91  3.000
 TDV  C21   N9   C10   126.90  3.000
 TDV  C1    N5   C4    112.29  3.000
 TDV  C1    N5   C6    126.50  3.000
 TDV  C4    N5   C6    121.16  3.000
 TDV  H42C  C4   H41C  107.74  3.000
 TDV  H42C  C4   C3    112.96  3.000
 TDV  H41C  C4   C3    111.49  3.000
 TDV  H42C  C4   N5    110.86  3.000
 TDV  H41C  C4   N5    110.42  3.000
 TDV  C3    C4   N5    103.36  3.000
 TDV  H32C  C3   H31C  107.79  3.000
 TDV  H32C  C3   C2    110.20  3.000
 TDV  H31C  C3   C2    113.24  3.000
 TDV  H32C  C3   C4    110.20  3.000
 TDV  H31C  C3   C4    112.23  3.000
 TDV  C2    C3   C4    103.16  3.000
 TDV  H22C  C2   H21C  107.91  3.000
 TDV  H22C  C2   C1    111.96  3.000
 TDV  H21C  C2   C1    110.04  3.000
 TDV  H22C  C2   C3    113.46  3.000
 TDV  H21C  C2   C3    110.27  3.000
 TDV  C1    C2   C3    103.16  3.000
 TDV  H12C  C1   H11C  108.07  3.000
 TDV  H12C  C1   C2    111.83  3.000
 TDV  H11C  C1   C2    111.12  3.000
 TDV  H12C  C1   N5    111.89  3.000
 TDV  H11C  C1   N5    110.74  3.000
 TDV  C2    C1   N5    103.20  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
 TDV  CONST_01  C18  C19  C20  C15     0.00   0.0  0
 TDV  CONST_02  C18  C17  C16  C15     0.00   0.0  0
 TDV  CONST_03  C17  C16  C15  C20     0.00   0.0  0
 TDV  CONST_04  C17  C18  C19  C20     0.00   0.0  0
 TDV  CONST_05  C19  C20  C15  C16     0.00   0.0  0
 TDV  CONST_06  C19  C18  C17  C16     0.00   0.0  0
 TDV  CONST_07  C29  C30  C31  C32     0.00   0.0  0
 TDV  CONST_08  C29  C34  C33  C32     0.00   0.0  0
 TDV  CONST_09  C34  C33  C32  C31     0.00   0.0  0
 TDV  CONST_10  C34  C29  C30  C31     0.00   0.0  0
 TDV  CONST_11  C27  C29  C30  C31   180.00   0.0  0
 TDV  CONST_12  C33  C32  C31  C30     0.00   0.0  0
 TDV  CONST_13  C33  C34  C29  C30     0.00   0.0  0
 TDV  CONST_14  N26  C27  C29  C30     0.00   0.0  0
 TDV  CONST_15  C28  C27  C29  C30   180.00   0.0  0
 TDV  CONST_16  C27  C29  C34  C33   180.00   0.0  0
 TDV  CONST_17  N26  C27  C29  C34   180.00   0.0  0
 TDV  CONST_18  C28  C27  C29  C34     0.00   0.0  0
 TDV  CONST_19  N25  N26  C27  C29   180.00   0.0  0
 TDV  CONST_20  N24  C28  C27  C29   180.00   0.0  0
 TDV  CONST_21  N24  N25  N26  C27     0.00   0.0  0
 TDV  CONST_22  N25  N24  C28  C27     0.00   0.0  0
 TDV  CONST_23  N24  C28  C27  N26     0.00   0.0  0
 TDV  CONST_24  C28  N24  N25  N26     0.00   0.0  0
 TDV  CONST_25  C28  C27  N26  N25     0.00   0.0  0
 TDV  CONST_26  C22  N24  C28  C27   180.00   0.0  0
 TDV  CONST_27  C22  N24  N25  N26   180.00   0.0  0
 TDV  CONST_28  C19  C20  C15  C14   180.00   0.0  0
 TDV  CONST_29  C17  C16  C15  C14   180.00   0.0  0
 TDV  CONST_30  C30  C31  C32  F35   180.00   0.0  0
 TDV  CONST_31  C34  C33  C32  F35   180.00   0.0  0
 TDV  CONST_32  C4   N5   C6   C8    180.00   0.0  0
 TDV  CONST_33  C1   N5   C6   C8      0.00   0.0  0
 TDV  CONST_34  H19  C19  C20  C15   180.00   0.0  0
 TDV  CONST_35  H17  C17  C16  C15   180.00   0.0  0
 TDV  CONST_36  H16  C16  C15  C20   180.00   0.0  0
 TDV  CONST_37  H18  C18  C19  C20   180.00   0.0  0
 TDV  CONST_38  H20  C20  C15  C16   180.00   0.0  0
 TDV  CONST_39  H30  C30  C31  C32   180.00   0.0  0
 TDV  CONST_40  H34  C34  C33  C32   180.00   0.0  0
 TDV  CONST_41  H33  C33  C32  C31   180.00   0.0  0
 TDV  CONST_42  H31  C31  C32  C33   180.00   0.0  0
 TDV  CONST_43  H28  C28  C27  C29     0.00   0.0  0
 TDV  CONST_44  C21  N9   C10  C12     0.00   0.0  0
 TDV  CONST_45  C8   N9   C10  C12   180.00   0.0  0
 TDV  CONST_46  C21  N9   C10  O11   180.00   0.0  0
 TDV  CONST_47  C8   N9   C10  O11     0.00   0.0  0
 TDV  CONST_48  C4   N5   C6   O7      0.00   0.0  0
 TDV  CONST_49  C1   N5   C6   O7    180.00   0.0  0
 TDV  Var_01    C8   N9   C21  C22    23.56  30.0  1
 TDV  Var_02    C2   C3   C4   N5     30.95  30.0  1
 TDV  Var_03    C3   C2   C1   N5     31.31  30.0  1
 TDV  Var_04    C2   C1   N5   C4    -12.37  30.0  1
 TDV  Var_05    C1   C2   C3   C4    -38.81  30.0  1
 TDV  Var_06    C1   N5   C4   C3    -11.73  30.0  1
 TDV  Var_07    C20  C15  C14  C13    81.56  30.0  2
 TDV  Var_08    C15  C14  C13  C12  -179.65  30.0  3
 TDV  Var_09    N9   C10  C12  C13  -171.39  30.0  2
 TDV  Var_10    C10  C12  C13  C14   178.72  30.0  2

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
 TDV  chir_01  C22  N24  C21  C23  positiv
 TDV  chir_02  C8   N9   C6   C23  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
 TDV  plan-1  C29  0.020
 TDV  plan-1  C27  0.020
 TDV  plan-1  N26  0.020
 TDV  plan-1  N25  0.020
 TDV  plan-1  C28  0.020
 TDV  plan-1  N24  0.020
 TDV  plan-1  C22  0.020
 TDV  plan-1  H28  0.020
 TDV  plan-2  C14  0.020
 TDV  plan-2  C15  0.020
 TDV  plan-2  C20  0.020
 TDV  plan-2  C16  0.020
 TDV  plan-2  C19  0.020
 TDV  plan-2  C17  0.020
 TDV  plan-2  C18  0.020
 TDV  plan-2  H20  0.020
 TDV  plan-2  H16  0.020
 TDV  plan-2  H19  0.020
 TDV  plan-2  H17  0.020
 TDV  plan-2  H18  0.020
 TDV  plan-3  C32  0.020
 TDV  plan-3  C31  0.020
 TDV  plan-3  C30  0.020
 TDV  plan-3  C33  0.020
 TDV  plan-3  C34  0.020
 TDV  plan-3  C29  0.020
 TDV  plan-3  C27  0.020
 TDV  plan-3  H33  0.020
 TDV  plan-3  H30  0.020
 TDV  plan-3  H34  0.020
 TDV  plan-3  H31  0.020
 TDV  plan-3  F35  0.020
 TDV  plan-4  C12  0.020
 TDV  plan-4  C10  0.020
 TDV  plan-4  O11  0.020
 TDV  plan-4  C21  0.020
 TDV  plan-4  C8   0.020
 TDV  plan-4  N9   0.020
 TDV  plan-5  C8   0.020
 TDV  plan-5  C6   0.020
 TDV  plan-5  O7   0.020
 TDV  plan-5  N5   0.020
 TDV  plan-5  C4   0.020
 TDV  plan-5  C1   0.020

