# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun Mar 20 18:44:47 2022
#   Inital geometry file: a 177 line input string
#   Ligand name: 1-tert-butyl-3-[2-{[4-(diethylamino)butyl]amino}-6-(3,5-dimethoxyphenyl)pyrido[2,3-d]pyrimidin-7-yl]urea
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCN(CC)CCCCNc1ncc2cc(c(NC(=O)NC(C)(C)C)nc2n1)c3cc(OC)cc(OC)c3
#
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
 PD1  PD1  1-tert-butyl-3-[2-{[4-(diethylamino)butyl]amino}-6-(3,5-dimethoxyphenyl)pyrido[2,3-d]pyrimidin-7-yl]urea  ligand  79  38  .  2022-03-23  2022-03-23
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_PD1
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
 PD1  C1    C  CH3   0  -0.679   9.7702   5.1249  30.5546
 PD1  C2    C  CH2   0  -0.280  10.8275   5.5934  29.5677
 PD1  C3    C  CH3   0  -0.662  13.8579   5.2246  28.9954
 PD1  C4    C  CH2   0  -0.276  12.6484   4.9546  28.1130
 PD1  C5    C  CH2   0  -0.305  10.5900   3.6836  28.0658
 PD1  C6    C  CH2   0  -0.448   9.8835   4.3564  26.8850
 PD1  C7    C  CH2   0  -0.460   8.9955   3.3654  26.1447
 PD1  C8    C  CH2   0  -0.236   8.3108   3.9888  24.9378
 PD1  C9    C  CR6   0   0.602   6.9656   3.1214  23.0547
 PD1  C10   C  CR16  0  -0.038   5.6741   2.1459  21.4664
 PD1  C11   C  CR66  0  -0.134   5.9955   3.1761  20.5628
 PD1  C12   C  CR66  0   0.435   6.8495   4.1830  21.0539
 PD1  C13   C  CR16  0  -0.202   5.5166   3.2819  19.2473
 PD1  C14   C  CR6   0  -0.080   5.8731   4.3418  18.4615
 PD1  C15   C  CR6   0   0.554   6.7710   5.3009  19.0425
 PD1  C16   C  CR6   0   0.058   5.3498   4.4657  17.0825
 PD1  C17   C  CR16  0  -0.413   5.5647   3.4314  16.1799
 PD1  C18   C  CR6   0   0.440   5.0328   3.5147  14.8944
 PD1  C19   C  CR16  0  -0.536   4.2965   4.6323  14.5034
 PD1  C20   C  CR6   0   0.442   4.0898   5.6653  15.4174
 PD1  C21   C  CR16  0  -0.433   4.6125   5.5854  16.7064
 PD1  C22   C  CH3   0  -0.439   4.7706   2.4851  12.7679
 PD1  C23   C  CH3   0  -0.439   2.7910   6.9071  13.8605
 PD1  C24   C  C     0   0.690   7.9998   7.4594  18.5493
 PD1  C25   C  CT    0   0.110   9.2989   8.6367  20.3257
 PD1  C26   C  CH3   0  -0.640  10.6347   8.7365  19.5886
 PD1  C27   C  CH3   0  -0.641   8.5522   9.9698  20.2650
 PD1  C28   C  CH3   0  -0.680   9.5606   8.2769  21.7881
 PD1  N1    N  NT    0  -0.407  11.4837   4.5063  28.8608
 PD1  N2    N  NH1   0  -0.653   7.4398   3.0265  24.3018
 PD1  N3    N  N     0  -0.454   6.1373   2.1026  22.6804
 PD1  N4    N  N     0  -0.487   7.3242   4.1505  22.3042
 PD1  N5    N  N     0  -0.553   7.2196   5.2127  20.2751
 PD1  N6    N  NH1   0  -0.757   7.1947   6.3417  18.2643
 PD1  N7    N  NH1   0  -0.690   8.4771   7.5465  19.7934
 PD1  O1    O  O2    0  -0.469   5.2807   2.4704  14.0865
 PD1  O2    O  O2    0  -0.469   3.3840   6.7732  15.1368
 PD1  O3    O  O     0  -0.515   8.1914   8.2541  17.6405
 PD1  H11   H  HCH3  0   0.231   9.4244   5.9668  31.1547
 PD1  H12   H  HCH3  0   0.224   8.8963   4.6994  30.0611
 PD1  H13A  H  HCH3  0   0.221  10.1771   4.3726  31.2315
 PD1  H21A  H  HCH2  0   0.189  10.3822   6.3307  28.8799
 PD1  H22   H  HCH2  0   0.228  11.5919   6.1369  30.1264
 PD1  H31   H  HCH3  0   0.224  14.7138   5.5096  28.3825
 PD1  H32   H  HCH3  0   0.222  13.6868   6.0341  29.7057
 PD1  H33   H  HCH3  0   0.218  14.1297   4.3329  29.5613
 PD1  H41   H  HCH2  0   0.190  12.4330   5.8476  27.5048
 PD1  H42   H  HCH2  0   0.223  12.9105   4.1653  27.4039
 PD1  H51   H  HCH2  0   0.230   9.8334   3.2483  28.7242
 PD1  H52   H  HCH2  0   0.227  11.1719   2.8370  27.6876
 PD1  H61   H  HCH2  0   0.222   9.2761   5.1967  27.2342
 PD1  H62   H  HCH2  0   0.224  10.6224   4.7745  26.1940
 PD1  H71   H  HCH2  0   0.229   9.5898   2.5080  25.8141
 PD1  H72   H  HCH2  0   0.227   8.2389   2.9728  26.8327
 PD1  H81   H  HCH2  0   0.226   7.7480   4.8778  25.2445
 PD1  H82   H  HCH2  0   0.236   9.0599   4.3238  24.2186
 PD1  H10   H  HCR6  0   0.278   5.0115   1.3421  21.1560
 PD1  H13   H  HCR6  0   0.275   4.8432   2.5245  18.8620
 PD1  H17   H  HCR6  0   0.258   6.1483   2.5651  16.4646
 PD1  H19   H  HCR6  0   0.304   3.8891   4.6968  13.5048
 PD1  H21   H  HCR6  0   0.268   4.4134   6.3820  17.4129
 PD1  H221  H  HCH3  0   0.262   5.0850   1.5523  12.3065
 PD1  H222  H  HCH3  0   0.230   3.6788   2.5342  12.7519
 PD1  H223  H  HCH3  0   0.230   5.1705   3.3180  12.1839
 PD1  H231  H  HCH3  0   0.261   2.2663   7.8593  13.8648
 PD1  H232  H  HCH3  0   0.230   3.5363   6.9216  13.0613
 PD1  H233  H  HCH3  0   0.230   2.0704   6.1102  13.6587
 PD1  H261  H  HCH3  0   0.225  11.1775   7.7910  19.6376
 PD1  H262  H  HCH3  0   0.236  10.5011   9.0026  18.5417
 PD1  H263  H  HCH3  0   0.224  11.2568   9.5042  20.0516
 PD1  H271  H  HCH3  0   0.225   7.5948   9.9005  20.7839
 PD1  H272  H  HCH3  0   0.224   9.1422  10.7481  20.7513
 PD1  H273  H  HCH3  0   0.236   8.3661  10.2829  19.2394
 PD1  H281  H  HCH3  0   0.236   8.6285   8.2078  22.3525
 PD1  H282  H  HCH3  0   0.235  10.0853   7.3234  21.8739
 PD1  H283  H  HCH3  0   0.241  10.1788   9.0420  22.2570
 PD1  HN2   H  HNH1  0   0.396   7.0856   2.2620  24.8545
 PD1  HN6   H  HNH1  0   0.420   6.8662   6.3495  17.3089
 PD1  HN7   H  HNH1  0   0.430   8.2289   6.7809  20.4150

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
 PD1  C1   C2    single    1.520  0.020  1.520
 PD1  C1   H11   single    0.970  0.020  1.090
 PD1  C1   H12   single    0.970  0.020  1.090
 PD1  C1   H13A  single    0.970  0.020  1.090
 PD1  C2   N1    single    1.453  0.020  1.453
 PD1  C2   H21A  single    0.970  0.020  1.090
 PD1  C2   H22   single    0.970  0.020  1.090
 PD1  C3   C4    single    1.521  0.020  1.521
 PD1  C3   H31   single    0.970  0.020  1.090
 PD1  C3   H32   single    0.970  0.020  1.090
 PD1  C3   H33   single    0.970  0.020  1.090
 PD1  C4   N1    single    1.455  0.020  1.455
 PD1  C4   H41   single    0.970  0.020  1.090
 PD1  C4   H42   single    0.970  0.020  1.090
 PD1  C5   C6    single    1.532  0.020  1.532
 PD1  C5   N1    single    1.452  0.020  1.452
 PD1  C5   H51   single    0.970  0.020  1.090
 PD1  C5   H52   single    0.970  0.020  1.090
 PD1  C6   C7    single    1.523  0.020  1.523
 PD1  C6   H61   single    0.970  0.020  1.090
 PD1  C6   H62   single    0.970  0.020  1.090
 PD1  C7   C8    single    1.521  0.020  1.521
 PD1  C7   H71   single    0.970  0.020  1.090
 PD1  C7   H72   single    0.970  0.020  1.090
 PD1  C8   N2    single    1.445  0.020  1.445
 PD1  C8   H81   single    0.970  0.020  1.090
 PD1  C8   H82   single    0.970  0.020  1.090
 PD1  C9   N2    single    1.338  0.020  1.338
 PD1  C9   N3    aromatic  1.365  0.020  1.365
 PD1  C9   N4    aromatic  1.323  0.020  1.323
 PD1  C10  C11   aromatic  1.408  0.020  1.408
 PD1  C10  N3    aromatic  1.300  0.020  1.300
 PD1  C10  H10   single    0.930  0.020  1.080
 PD1  C11  C12   aromatic  1.409  0.020  1.409
 PD1  C11  C13   aromatic  1.404  0.020  1.404
 PD1  C12  N4    aromatic  1.338  0.020  1.338
 PD1  C12  N5    aromatic  1.343  0.020  1.343
 PD1  C13  C14   aromatic  1.367  0.020  1.367
 PD1  C13  H13   single    0.930  0.020  1.080
 PD1  C14  C15   aromatic  1.437  0.020  1.437
 PD1  C14  C16   single    1.480  0.020  1.480
 PD1  C15  N5    aromatic  1.315  0.020  1.315
 PD1  C15  N6    single    1.367  0.020  1.367
 PD1  C16  C17   aromatic  1.389  0.020  1.389
 PD1  C16  C21   aromatic  1.392  0.020  1.392
 PD1  C17  C18   aromatic  1.394  0.020  1.394
 PD1  C17  H17   single    0.930  0.020  1.080
 PD1  C18  C19   aromatic  1.394  0.020  1.394
 PD1  C18  O1    single    1.343  0.020  1.343
 PD1  C19  C20   aromatic  1.395  0.020  1.395
 PD1  C19  H19   single    0.930  0.020  1.080
 PD1  C20  C21   aromatic  1.393  0.020  1.393
 PD1  C20  O2    single    1.343  0.020  1.343
 PD1  C21  H21   single    0.930  0.020  1.080
 PD1  C22  O1    single    1.414  0.020  1.414
 PD1  C22  H221  single    0.970  0.020  1.090
 PD1  C22  H222  single    0.970  0.020  1.090
 PD1  C22  H223  single    0.970  0.020  1.090
 PD1  C23  O2    single    1.414  0.020  1.414
 PD1  C23  H231  single    0.970  0.020  1.090
 PD1  C23  H232  single    0.970  0.020  1.090
 PD1  C23  H233  single    0.970  0.020  1.090
 PD1  C24  N6    single    1.407  0.020  1.407
 PD1  C24  N7    single    1.335  0.020  1.335
 PD1  C24  O3    double    1.222  0.020  1.222
 PD1  C25  C26   single    1.529  0.020  1.529
 PD1  C25  C27   single    1.529  0.020  1.529
 PD1  C25  C28   single    1.529  0.020  1.529
 PD1  C25  N7    single    1.465  0.020  1.465
 PD1  C26  H261  single    0.970  0.020  1.090
 PD1  C26  H262  single    0.970  0.020  1.090
 PD1  C26  H263  single    0.970  0.020  1.090
 PD1  C27  H271  single    0.970  0.020  1.090
 PD1  C27  H272  single    0.970  0.020  1.090
 PD1  C27  H273  single    0.970  0.020  1.090
 PD1  C28  H281  single    0.970  0.020  1.090
 PD1  C28  H282  single    0.970  0.020  1.090
 PD1  C28  H283  single    0.970  0.020  1.090
 PD1  N2   HN2   single    0.860  0.020  1.020
 PD1  N6   HN6   single    0.860  0.020  1.020
 PD1  N7   HN7   single    0.860  0.020  1.020

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
 PD1  H13A  C1   H12   108.11  3.000
 PD1  H13A  C1   H11   108.02  3.000
 PD1  H12   C1   H11   107.24  3.000
 PD1  H13A  C1   C2    110.85  3.000
 PD1  H12   C1   C2    112.57  3.000
 PD1  H11   C1   C2    109.87  3.000
 PD1  H22   C2   H21A  105.62  3.000
 PD1  H22   C2   N1    107.77  3.000
 PD1  H21A  C2   N1    112.28  3.000
 PD1  H22   C2   C1    107.95  3.000
 PD1  H21A  C2   C1    109.28  3.000
 PD1  N1    C2   C1    113.54  3.000
 PD1  H33   C3   H32   107.95  3.000
 PD1  H33   C3   H31   108.05  3.000
 PD1  H32   C3   H31   107.17  3.000
 PD1  H33   C3   C4    110.73  3.000
 PD1  H32   C3   C4    112.63  3.000
 PD1  H31   C3   C4    110.13  3.000
 PD1  H42   C4   H41   105.91  3.000
 PD1  H42   C4   N1    107.64  3.000
 PD1  H41   C4   N1    112.15  3.000
 PD1  H42   C4   C3    108.29  3.000
 PD1  H41   C4   C3    109.38  3.000
 PD1  N1    C4   C3    113.14  3.000
 PD1  H52   C5   H51   105.54  3.000
 PD1  H52   C5   N1    107.47  3.000
 PD1  H51   C5   N1    108.77  3.000
 PD1  H52   C5   C6    108.58  3.000
 PD1  H51   C5   C6    108.66  3.000
 PD1  N1    C5   C6    117.21  3.000
 PD1  H62   C6   H61   106.43  3.000
 PD1  H62   C6   C7    109.60  3.000
 PD1  H61   C6   C7    109.35  3.000
 PD1  H62   C6   C5    110.06  3.000
 PD1  H61   C6   C5    110.32  3.000
 PD1  C7    C6   C5    110.97  3.000
 PD1  H72   C7   H71   106.50  3.000
 PD1  H72   C7   C8    109.53  3.000
 PD1  H71   C7   C8    109.01  3.000
 PD1  H72   C7   C6    109.31  3.000
 PD1  H71   C7   C6    109.88  3.000
 PD1  C8    C7   C6    112.43  3.000
 PD1  H82   C8   H81   106.73  3.000
 PD1  H82   C8   N2    109.15  3.000
 PD1  H81   C8   N2    110.72  3.000
 PD1  H82   C8   C7    109.86  3.000
 PD1  H81   C8   C7    109.97  3.000
 PD1  N2    C8   C7    110.34  3.000
 PD1  N4    C9   N3    126.10  3.000
 PD1  N4    C9   N2    119.21  3.000
 PD1  N3    C9   N2    114.69  3.000
 PD1  H10   C10  N3    117.34  3.000
 PD1  H10   C10  C11   119.81  3.000
 PD1  N3    C10  C11   122.85  3.000
 PD1  C13   C11  C12   118.66  3.000
 PD1  C13   C11  C10   125.36  3.000
 PD1  C12   C11  C10   115.96  3.000
 PD1  N5    C12  N4    117.56  3.000
 PD1  N5    C12  C11   120.86  3.000
 PD1  N4    C12  C11   121.58  3.000
 PD1  H13   C13  C14   119.96  3.000
 PD1  H13   C13  C11   119.49  3.000
 PD1  C14   C13  C11   120.54  3.000
 PD1  C16   C14  C15   122.81  3.000
 PD1  C16   C14  C13   120.55  3.000
 PD1  C15   C14  C13   116.63  3.000
 PD1  N6    C15  N5    118.63  3.000
 PD1  N6    C15  C14   118.15  3.000
 PD1  N5    C15  C14   123.21  3.000
 PD1  C21   C16  C17   120.34  3.000
 PD1  C21   C16  C14   120.41  3.000
 PD1  C17   C16  C14   119.22  3.000
 PD1  H17   C17  C18   119.74  3.000
 PD1  H17   C17  C16   120.55  3.000
 PD1  C18   C17  C16   119.71  3.000
 PD1  O1    C18  C19   123.50  3.000
 PD1  O1    C18  C17   115.96  3.000
 PD1  C19   C18  C17   120.54  3.000
 PD1  H19   C19  C20   120.37  3.000
 PD1  H19   C19  C18   120.41  3.000
 PD1  C20   C19  C18   119.22  3.000
 PD1  O2    C20  C21   115.95  3.000
 PD1  O2    C20  C19   123.50  3.000
 PD1  C21   C20  C19   120.55  3.000
 PD1  H21   C21  C20   119.49  3.000
 PD1  H21   C21  C16   120.84  3.000
 PD1  C20   C21  C16   119.65  3.000
 PD1  H223  C22  H222  108.86  3.000
 PD1  H223  C22  H221  108.74  3.000
 PD1  H222  C22  H221  108.74  3.000
 PD1  H223  C22  O1    111.98  3.000
 PD1  H222  C22  O1    111.99  3.000
 PD1  H221  C22  O1    106.41  3.000
 PD1  H233  C23  H232  108.92  3.000
 PD1  H233  C23  H231  108.73  3.000
 PD1  H232  C23  H231  108.68  3.000
 PD1  H233  C23  O2    111.97  3.000
 PD1  H232  C23  O2    112.04  3.000
 PD1  H231  C23  O2    106.37  3.000
 PD1  O3    C24  N7    126.45  3.000
 PD1  O3    C24  N6    117.11  3.000
 PD1  N7    C24  N6    116.44  3.000
 PD1  N7    C25  C28   105.57  3.000
 PD1  N7    C25  C27   111.12  3.000
 PD1  C28   C25  C27   109.07  3.000
 PD1  N7    C25  C26   111.31  3.000
 PD1  C28   C25  C26   109.09  3.000
 PD1  C27   C25  C26   110.52  3.000
 PD1  H263  C26  H262  107.82  3.000
 PD1  H263  C26  H261  107.87  3.000
 PD1  H262  C26  H261  108.43  3.000
 PD1  H263  C26  C25   109.84  3.000
 PD1  H262  C26  C25   111.86  3.000
 PD1  H261  C26  C25   110.88  3.000
 PD1  H273  C27  H272  107.89  3.000
 PD1  H273  C27  H271  108.45  3.000
 PD1  H272  C27  H271  107.93  3.000
 PD1  H273  C27  C25   111.82  3.000
 PD1  H272  C27  C25   109.89  3.000
 PD1  H271  C27  C25   110.74  3.000
 PD1  H283  C28  H282  107.86  3.000
 PD1  H283  C28  H281  107.84  3.000
 PD1  H282  C28  H281  108.33  3.000
 PD1  H283  C28  C25   110.09  3.000
 PD1  H282  C28  C25   111.29  3.000
 PD1  H281  C28  C25   111.30  3.000
 PD1  C5    N1   C4    112.70  3.000
 PD1  C5    N1   C2    114.35  3.000
 PD1  C4    N1   C2    112.40  3.000
 PD1  HN2   N2   C9    116.14  3.000
 PD1  HN2   N2   C8    118.40  3.000
 PD1  C9    N2   C8    125.22  3.000
 PD1  C10   N3   C9    116.57  3.000
 PD1  C12   N4   C9    116.92  3.000
 PD1  C15   N5   C12   120.07  3.000
 PD1  HN6   N6   C24   111.81  3.000
 PD1  HN6   N6   C15   116.33  3.000
 PD1  C24   N6   C15   131.84  3.000
 PD1  HN7   N7   C25   118.35  3.000
 PD1  HN7   N7   C24   115.67  3.000
 PD1  C25   N7   C24   125.98  3.000
 PD1  C22   O1   C18   119.09  3.000
 PD1  C23   O2   C20   119.15  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
 PD1  CONST_01  C11   C10  N3   C9      0.00   0.0  0
 PD1  CONST_02  C11   C12  N4   C9      0.00   0.0  0
 PD1  CONST_03  N5    C12  N4   C9    180.00   0.0  0
 PD1  CONST_04  N4    C12  C11  C10     0.00   0.0  0
 PD1  CONST_05  N5    C12  C11  C10   180.00   0.0  0
 PD1  CONST_06  C14   C13  C11  C10   180.00   0.0  0
 PD1  CONST_07  N4    C9   N3   C10     0.00   0.0  0
 PD1  CONST_08  C15   N5   C12  C11     0.00   0.0  0
 PD1  CONST_09  C15   C14  C13  C11     0.00   0.0  0
 PD1  CONST_10  C16   C14  C13  C11   180.00   0.0  0
 PD1  CONST_11  N3    C10  C11  C12     0.00   0.0  0
 PD1  CONST_12  C14   C13  C11  C12     0.00   0.0  0
 PD1  CONST_13  N3    C9   N4   C12     0.00   0.0  0
 PD1  CONST_14  C14   C15  N5   C12     0.00   0.0  0
 PD1  CONST_15  N3    C10  C11  C13   180.00   0.0  0
 PD1  CONST_16  N4    C12  C11  C13   180.00   0.0  0
 PD1  CONST_17  N5    C12  C11  C13     0.00   0.0  0
 PD1  CONST_18  N5    C15  C14  C13     0.00   0.0  0
 PD1  CONST_21  C18   C17  C16  C14   180.00   0.0  0
 PD1  CONST_22  C20   C21  C16  C14   180.00   0.0  0
 PD1  CONST_25  N4    C12  N5   C15   180.00   0.0  0
 PD1  CONST_26  N5    C15  C14  C16   180.00   0.0  0
 PD1  CONST_27  C19   C18  C17  C16     0.00   0.0  0
 PD1  CONST_28  C19   C20  C21  C16     0.00   0.0  0
 PD1  CONST_29  C20   C21  C16  C17     0.00   0.0  0
 PD1  CONST_30  C20   C19  C18  C17     0.00   0.0  0
 PD1  CONST_31  C21   C16  C17  C18     0.00   0.0  0
 PD1  CONST_32  C21   C20  C19  C18     0.00   0.0  0
 PD1  CONST_33  N2    C9   N3   C10   180.00   0.0  0
 PD1  CONST_34  N2    C9   N4   C12   180.00   0.0  0
 PD1  CONST_35  N6    C15  N5   C12   180.00   0.0  0
 PD1  CONST_36  N6    C15  C14  C13   180.00   0.0  0
 PD1  CONST_37  N6    C15  C14  C16     0.00   0.0  0
 PD1  CONST_38  O1    C18  C17  C16   180.00   0.0  0
 PD1  CONST_39  O2    C20  C21  C16   180.00   0.0  0
 PD1  CONST_40  O2    C20  C19  C18   180.00   0.0  0
 PD1  CONST_41  O1    C18  C19  C20   180.00   0.0  0
 PD1  CONST_42  H10   C10  N3   C9    180.00   0.0  0
 PD1  CONST_43  H13   C13  C11  C10     0.00   0.0  0
 PD1  CONST_44  H17   C17  C16  C14     0.00   0.0  0
 PD1  CONST_45  H21   C21  C16  C14     0.00   0.0  0
 PD1  CONST_46  H19   C19  C18  C17   180.00   0.0  0
 PD1  CONST_47  N3    C9   N2   C8    180.00   0.0  0
 PD1  CONST_48  N4    C9   N2   C8      0.00   0.0  0
 PD1  CONST_49  C24   N6   C15  C14   180.00   0.0  0
 PD1  CONST_50  N5    C15  N6   C24     0.00   0.0  0
 PD1  CONST_51  HN6   N6   C15  C14     0.00   0.0  0
 PD1  CONST_52  HN2   N2   C9   N3      0.00   0.0  0
 PD1  CONST_53  O3    C24  N6   C15   180.00   0.0  0
 PD1  CONST_54  N7    C24  N6   C15     0.00   0.0  0
 PD1  CONST_55  O3    C24  N7   C25     0.00   0.0  0
 PD1  CONST_56  N6    C24  N7   C25   180.00   0.0  0
 PD1  CONST_57  HN7   N7   C24  O3    180.00   0.0  0
 PD1  Var_01    C9    N2   C8   C7   -161.85  30.0  3
 PD1  Var_02    H221  C22  O1   C18  -179.71  30.0  3
 PD1  Var_03    H231  C23  O2   C20   179.16  30.0  3
 PD1  Var_04    C4    N1   C2   C1   -169.41  30.0  3
 PD1  Var_05    C3    C4   N1   C2     76.00  30.0  1
 PD1  Var_06    C6    C5   N1   C2     64.38  30.0  2
 PD1  Var_07    C8    C7   C6   C5   -178.20  30.0  3
 PD1  Var_08    N2    C8   C7   C6   -177.70  30.0  3
 PD1  Var_09    N1    C5   C6   C7    179.45  30.0  2
 PD1  Var_10    C26   C25  N7   C24   -62.68  30.0  2
 PD1  Var_11    H271  C27  C25  C26   179.59  30.0  3
 PD1  Var_12    H281  C28  C25  C26   179.32  30.0  3
 PD1  Var_13    H261  C26  C25  C27   179.39  30.0  3
 PD1  Var_14    H11   C1   C2   N1    171.56  30.0  3
 PD1  Var_15    H31   C3   C4   N1    177.24  30.0  3

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
 PD1  plan-1  C14  0.020
 PD1  plan-1  C16  0.020
 PD1  plan-1  C17  0.020
 PD1  plan-1  C18  0.020
 PD1  plan-1  C19  0.020
 PD1  plan-1  C20  0.020
 PD1  plan-1  C21  0.020
 PD1  plan-1  O1   0.020
 PD1  plan-1  O2   0.020
 PD1  plan-1  H17  0.020
 PD1  plan-1  H19  0.020
 PD1  plan-1  H21  0.020
 PD1  plan-2  C9   0.020
 PD1  plan-2  C10  0.020
 PD1  plan-2  C11  0.020
 PD1  plan-2  C12  0.020
 PD1  plan-2  C13  0.020
 PD1  plan-2  C14  0.020
 PD1  plan-2  C15  0.020
 PD1  plan-2  C16  0.020
 PD1  plan-2  N2   0.020
 PD1  plan-2  N3   0.020
 PD1  plan-2  N4   0.020
 PD1  plan-2  N5   0.020
 PD1  plan-2  N6   0.020
 PD1  plan-2  H10  0.020
 PD1  plan-2  H13  0.020
 PD1  plan-3  C15  0.020
 PD1  plan-3  C24  0.020
 PD1  plan-3  C25  0.020
 PD1  plan-3  N6   0.020
 PD1  plan-3  N7   0.020
 PD1  plan-3  O3   0.020
 PD1  plan-3  HN6  0.020
 PD1  plan-3  HN7  0.020
 PD1  plan-4  C8   0.020
 PD1  plan-4  C9   0.020
 PD1  plan-4  N2   0.020
 PD1  plan-4  HN2  0.020

