# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Apr 28 21:49:00 2020
#   Inital geometry file: a 153 line input string
#   Ligand name: 3-{1-[3-(dimethylamino)propyl]-2-methyl-1H-indol-3-yl}-4-(2-methyl-1H-indol-3-yl)-1H-pyrrole-2,5-dione
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CN(C)CCCn1c(C)c(c2ccccc12)C3=C(C(=O)NC3=O)c4c(C)[nH]c5ccccc45
#
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
 PDS  PDS  3-{1-[3-(dimethylamino)propyl]-2-methyl-1H-indol-3-yl}-4-(2-methyl-1H-indol-3-yl)-1H-pyrrole-2,5-dione  ligand  61  33  .  2021-08-19  2023-02-15
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_PDS
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
 PDS  O14   O  O     0  -0.394  -0.0035   0.7217  -0.0749
 PDS  C6    C  CR5   0   0.550   0.8624   0.7163   0.7640
 PDS  N13   N  NR15  0  -0.738   2.1676   1.1086   0.5733
 PDS  C12   C  CR5   0   0.550   2.8917   1.0164   1.7393
 PDS  O20   O  O     0  -0.397   4.0658   1.2634   1.8605
 PDS  C2    C  CR5   0  -0.119   0.7413   0.3315   2.2049
 PDS  C5    C  CR5   0  -0.132   1.9472   0.5167   2.7862
 PDS  C11   C  CR5   0  -0.068   2.3793   0.2321   4.1339
 PDS  C18   C  CR56  0   0.090   3.1213   1.0901   5.0165
 PDS  C24   C  CR16  0  -0.395   3.6371   2.3864   4.9223
 PDS  C29   C  CR16  0  -0.264   4.2897   2.9280   6.0139
 PDS  C31   C  CR16  0  -0.289   4.4374   2.2048   7.2070
 PDS  C28   C  CR16  0  -0.306   3.9244   0.9272   7.3333
 PDS  C23   C  CR56  0   0.335   3.2658   0.3902   6.2312
 PDS  N25   N  NR15  0  -0.723   2.6502  -0.8219   6.0787
 PDS  C19   C  CR5   0   0.302   2.1129  -0.9277   4.8339
 PDS  C26   C  CH3   0  -0.749   1.3957  -2.1566   4.4129
 PDS  C1    C  CR5   0  -0.071  -0.5126  -0.0776   2.7900
 PDS  C3    C  CR56  0   0.097  -1.4113  -1.0896   2.3114
 PDS  C8    C  CR16  0  -0.397  -1.4174  -1.9539   1.2128
 PDS  C16   C  CR16  0  -0.267  -2.4557  -2.8564   1.0768
 PDS  C7    C  CR56  0   0.344  -2.4497  -1.1828   3.2584
 PDS  C15   C  CR16  0  -0.313  -3.5004  -2.0869   3.1255
 PDS  C21   C  CR16  0  -0.285  -3.4903  -2.9192   2.0213
 PDS  N9    N  NR5   0  -0.572  -2.1952  -0.2748   4.2555
 PDS  C4    C  CR5   0   0.315  -1.0378   0.3943   3.9755
 PDS  C10   C  CH3   0  -0.765  -0.5351   1.4694   4.8662
 PDS  C17   C  CH2   0  -0.328  -3.0605  -0.0378   5.3909
 PDS  C22   C  CH2   0  -0.461  -4.2283   0.8878   5.0672
 PDS  C27   C  CH2   0  -0.257  -5.1338   1.0499   6.2799
 PDS  N30   N  NT    0  -0.407  -6.2370   1.9661   6.0599
 PDS  C32   C  CH3   0  -0.521  -6.8762   2.3101   7.3119
 PDS  C33   C  CH3   0  -0.528  -7.2068   1.4518   5.1164
 PDS  HN13  H  HNR5  0   0.422   2.5474   1.4148  -0.3108
 PDS  H24   H  HCR6  0   0.238   3.5315   2.9669   4.0151
 PDS  H29   H  HCR6  0   0.247   4.6955   3.9294   5.9480
 PDS  H31   H  HCR6  0   0.250   4.9565   2.6552   8.0429
 PDS  H28   H  HCR6  0   0.260   4.0243   0.3693   8.2558
 PDS  HN25  H  HNR5  0   0.410   2.6214  -1.5497   6.7743
 PDS  H261  H  HCH3  0   0.264   0.3453  -2.1244   4.7098
 PDS  H262  H  HCH3  0   0.257   1.4231  -2.2722   3.3313
 PDS  H263  H  HCH3  0   0.264   1.8402  -3.0441   4.8637
 PDS  H8    H  HCR6  0   0.238  -0.6241  -1.9237   0.4783
 PDS  H16   H  HCR6  0   0.247  -2.4723  -3.5269   0.2273
 PDS  H15   H  HCR6  0   0.261  -4.2988  -2.1485   3.8541
 PDS  H21   H  HCR6  0   0.250  -4.2931  -3.6324   1.8867
 PDS  H101  H  HCH3  0   0.264  -0.1206   1.0621   5.7920
 PDS  H102  H  HCH3  0   0.268   0.2542   2.0365   4.3784
 PDS  H103  H  HCH3  0   0.265  -1.3291   2.1666   5.1379
 PDS  H171  H  HCH2  0   0.266  -3.4275  -1.0043   5.7427
 PDS  H172  H  HCH2  0   0.277  -2.4589   0.3724   6.2023
 PDS  H221  H  HCH2  0   0.240  -4.7811   0.4779   4.2196
 PDS  H222  H  HCH2  0   0.237  -3.8540   1.8681   4.7599
 PDS  H271  H  HCH2  0   0.190  -5.4927   0.0563   6.6041
 PDS  H272  H  HCH2  0   0.232  -4.5359   1.4449   7.1064
 PDS  H321  H  HCH3  0   0.190  -7.3241   1.4459   7.8274
 PDS  H322  H  HCH3  0   0.232  -7.6703   3.0374   7.1372
 PDS  H323  H  HCH3  0   0.232  -6.1526   2.7640   7.9910
 PDS  H331  H  HCH3  0   0.236  -6.7627   1.3100   4.1313
 PDS  H332  H  HCH3  0   0.235  -8.0233   2.1659   5.0028
 PDS  H333  H  HCH3  0   0.191  -7.6453   0.4897   5.4286

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
 PDS  O14  C6    double    1.206  0.020  1.206
 PDS  C6   C2    single    1.496  0.020  1.496
 PDS  C6   N13   single    1.376  0.020  1.376
 PDS  N13  C12   single    1.376  0.020  1.376
 PDS  N13  HN13  single    0.860  0.020  1.020
 PDS  C12  C5    single    1.496  0.020  1.496
 PDS  C12  O20   double    1.206  0.020  1.206
 PDS  C2   C1    single    1.443  0.020  1.443
 PDS  C2   C5    double    1.351  0.020  1.351
 PDS  C5   C11   single    1.444  0.020  1.444
 PDS  C11  C18   aromatic  1.437  0.020  1.437
 PDS  C11  C19   aromatic  1.381  0.020  1.381
 PDS  C18  C24   aromatic  1.398  0.020  1.398
 PDS  C18  C23   aromatic  1.409  0.020  1.409
 PDS  C24  C29   aromatic  1.382  0.020  1.382
 PDS  C24  H24   single    0.930  0.020  1.080
 PDS  C29  C31   aromatic  1.403  0.020  1.403
 PDS  C29  H29   single    0.930  0.020  1.080
 PDS  C31  C28   aromatic  1.382  0.020  1.382
 PDS  C31  H31   single    0.930  0.020  1.080
 PDS  C28  C23   aromatic  1.392  0.020  1.392
 PDS  C28  H28   single    0.930  0.020  1.080
 PDS  C23  N25   aromatic  1.368  0.020  1.368
 PDS  N25  C19   aromatic  1.360  0.020  1.360
 PDS  N25  HN25  single    0.860  0.020  1.020
 PDS  C19  C26   single    1.484  0.020  1.484
 PDS  C26  H261  single    0.970  0.020  1.090
 PDS  C26  H262  single    0.970  0.020  1.090
 PDS  C26  H263  single    0.970  0.020  1.090
 PDS  C1   C3    aromatic  1.436  0.020  1.436
 PDS  C1   C4    aromatic  1.380  0.020  1.380
 PDS  C3   C7    aromatic  1.409  0.020  1.409
 PDS  C3   C8    aromatic  1.398  0.020  1.398
 PDS  C8   C16   aromatic  1.382  0.020  1.382
 PDS  C8   H8    single    0.930  0.020  1.080
 PDS  C16  C21   aromatic  1.402  0.020  1.402
 PDS  C16  H16   single    0.930  0.020  1.080
 PDS  C7   C15   aromatic  1.392  0.020  1.392
 PDS  C7   N9    aromatic  1.372  0.020  1.372
 PDS  C15  C21   aromatic  1.383  0.020  1.383
 PDS  C15  H15   single    0.930  0.020  1.080
 PDS  C21  H21   single    0.930  0.020  1.080
 PDS  N9   C17   single    1.447  0.020  1.447
 PDS  N9   C4    aromatic  1.366  0.020  1.366
 PDS  C4   C10   single    1.484  0.020  1.484
 PDS  C10  H101  single    0.970  0.020  1.090
 PDS  C10  H102  single    0.970  0.020  1.090
 PDS  C10  H103  single    0.970  0.020  1.090
 PDS  C17  C22   single    1.525  0.020  1.525
 PDS  C17  H171  single    0.970  0.020  1.090
 PDS  C17  H172  single    0.970  0.020  1.090
 PDS  C22  C27   single    1.522  0.020  1.522
 PDS  C22  H221  single    0.970  0.020  1.090
 PDS  C22  H222  single    0.970  0.020  1.090
 PDS  C27  N30   single    1.451  0.020  1.451
 PDS  C27  H271  single    0.970  0.020  1.090
 PDS  C27  H272  single    0.970  0.020  1.090
 PDS  N30  C33   single    1.447  0.020  1.447
 PDS  N30  C32   single    1.447  0.020  1.447
 PDS  C32  H321  single    0.970  0.020  1.090
 PDS  C32  H322  single    0.970  0.020  1.090
 PDS  C32  H323  single    0.970  0.020  1.090
 PDS  C33  H331  single    0.970  0.020  1.090
 PDS  C33  H332  single    0.970  0.020  1.090
 PDS  C33  H333  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
 PDS  C2    C6   N13   106.47  3.000
 PDS  N13   C6   O14   125.70  3.000
 PDS  C2    C6   O14   127.81  3.000
 PDS  HN13  N13  C12   124.36  3.000
 PDS  HN13  N13  C6    124.37  3.000
 PDS  C12   N13  C6    111.26  3.000
 PDS  C5    C12  O20   127.79  3.000
 PDS  O20   C12  N13   125.73  3.000
 PDS  C5    C12  N13   106.45  3.000
 PDS  C1    C2   C5    129.78  3.000
 PDS  C5    C2   C6    107.86  3.000
 PDS  C1    C2   C6    122.26  3.000
 PDS  C11   C5   C2    129.91  3.000
 PDS  C11   C5   C12   122.02  3.000
 PDS  C2    C5   C12   107.95  3.000
 PDS  C19   C11  C18   106.84  3.000
 PDS  C19   C11  C5    125.54  3.000
 PDS  C18   C11  C5    127.59  3.000
 PDS  C23   C18  C24   118.72  3.000
 PDS  C23   C18  C11   106.60  3.000
 PDS  C24   C18  C11   134.63  3.000
 PDS  H24   C24  C29   119.86  3.000
 PDS  H24   C24  C18   121.18  3.000
 PDS  C29   C24  C18   118.96  3.000
 PDS  H29   C29  C31   119.29  3.000
 PDS  H29   C29  C24   119.43  3.000
 PDS  C31   C29  C24   121.28  3.000
 PDS  H31   C31  C28   119.48  3.000
 PDS  H31   C31  C29   119.52  3.000
 PDS  C28   C31  C29   121.00  3.000
 PDS  H28   C28  C23   121.30  3.000
 PDS  H28   C28  C31   121.32  3.000
 PDS  C23   C28  C31   117.38  3.000
 PDS  N25   C23  C28   130.03  3.000
 PDS  N25   C23  C18   107.33  3.000
 PDS  C28   C23  C18   122.65  3.000
 PDS  HN25  N25  C19   124.38  3.000
 PDS  HN25  N25  C23   125.18  3.000
 PDS  C19   N25  C23   110.41  3.000
 PDS  C26   C19  N25   121.00  3.000
 PDS  C26   C19  C11   130.18  3.000
 PDS  N25   C19  C11   108.81  3.000
 PDS  H263  C26  H262  108.32  3.000
 PDS  H263  C26  H261  107.69  3.000
 PDS  H262  C26  H261  107.31  3.000
 PDS  H263  C26  C19   111.09  3.000
 PDS  H262  C26  C19   110.96  3.000
 PDS  H261  C26  C19   111.30  3.000
 PDS  C4    C1   C3    106.82  3.000
 PDS  C4    C1   C2    125.60  3.000
 PDS  C3    C1   C2    127.49  3.000
 PDS  C7    C3   C8    118.96  3.000
 PDS  C8    C3   C1    134.48  3.000
 PDS  C7    C3   C1    106.50  3.000
 PDS  H8    C8   C16   120.15  3.000
 PDS  H8    C8   C3    120.88  3.000
 PDS  C16   C8   C3    118.97  3.000
 PDS  H16   C16  C21   119.32  3.000
 PDS  H16   C16  C8    119.54  3.000
 PDS  C21   C16  C8    121.14  3.000
 PDS  N9    C7   C15   129.70  3.000
 PDS  N9    C7   C3    107.94  3.000
 PDS  C15   C7   C3    122.35  3.000
 PDS  H15   C15  C21   120.56  3.000
 PDS  H15   C15  C7    121.95  3.000
 PDS  C21   C15  C7    117.49  3.000
 PDS  H21   C21  C15   119.38  3.000
 PDS  H21   C21  C16   119.54  3.000
 PDS  C15   C21  C16   121.08  3.000
 PDS  C17   N9   C4    125.97  3.000
 PDS  C4    N9   C7    109.41  3.000
 PDS  C17   N9   C7    124.58  3.000
 PDS  C10   C4   N9    121.26  3.000
 PDS  C10   C4   C1    129.38  3.000
 PDS  N9    C4   C1    109.34  3.000
 PDS  H103  C10  H102  107.86  3.000
 PDS  H103  C10  H101  107.65  3.000
 PDS  H102  C10  H101  107.40  3.000
 PDS  H103  C10  C4    111.46  3.000
 PDS  H102  C10  C4    110.76  3.000
 PDS  H101  C10  C4    111.52  3.000
 PDS  H172  C17  H171  106.18  3.000
 PDS  H172  C17  C22   110.62  3.000
 PDS  H171  C17  C22   110.38  3.000
 PDS  H172  C17  N9    108.40  3.000
 PDS  H171  C17  N9    107.99  3.000
 PDS  C22   C17  N9    113.00  3.000
 PDS  H222  C22  H221  106.96  3.000
 PDS  H222  C22  C27   109.39  3.000
 PDS  H221  C22  C27   110.93  3.000
 PDS  H222  C22  C17   109.98  3.000
 PDS  H221  C22  C17   108.95  3.000
 PDS  C27   C22  C17   110.56  3.000
 PDS  H272  C27  H271  106.29  3.000
 PDS  H272  C27  N30   107.59  3.000
 PDS  H271  C27  N30   111.43  3.000
 PDS  H272  C27  C22   108.37  3.000
 PDS  H271  C27  C22   109.34  3.000
 PDS  N30   C27  C22   113.50  3.000
 PDS  C33   N30  C32   110.64  3.000
 PDS  C32   N30  C27   110.78  3.000
 PDS  C33   N30  C27   112.58  3.000
 PDS  H323  C32  H322  107.76  3.000
 PDS  H323  C32  H321  107.74  3.000
 PDS  H322  C32  H321  107.58  3.000
 PDS  H323  C32  N30   110.15  3.000
 PDS  H322  C32  N30   109.97  3.000
 PDS  H321  C32  N30   113.45  3.000
 PDS  H333  C33  H332  107.65  3.000
 PDS  H333  C33  H331  107.73  3.000
 PDS  H332  C33  H331  107.22  3.000
 PDS  H333  C33  N30   113.08  3.000
 PDS  H332  C33  N30   109.68  3.000
 PDS  H331  C33  N30   111.24  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
 PDS  CONST_01  C29   C24  C18  C11   180.00   0.0  0
 PDS  CONST_02  C28   C23  C18  C11   180.00   0.0  0
 PDS  CONST_03  N25   C23  C18  C11     0.00   0.0  0
 PDS  CONST_04  C23   N25  C19  C11     0.00   0.0  0
 PDS  CONST_05  N25   C19  C11  C18     0.00   0.0  0
 PDS  CONST_06  C31   C29  C24  C18     0.00   0.0  0
 PDS  CONST_07  C31   C28  C23  C18     0.00   0.0  0
 PDS  CONST_08  C19   N25  C23  C18     0.00   0.0  0
 PDS  CONST_09  C19   C11  C18  C24   180.00   0.0  0
 PDS  CONST_10  C28   C23  C18  C24     0.00   0.0  0
 PDS  CONST_11  N25   C23  C18  C24   180.00   0.0  0
 PDS  CONST_12  C28   C31  C29  C24     0.00   0.0  0
 PDS  CONST_13  C23   C18  C24  C29     0.00   0.0  0
 PDS  CONST_14  C23   C28  C31  C29     0.00   0.0  0
 PDS  CONST_15  N25   C23  C28  C31   180.00   0.0  0
 PDS  CONST_16  C19   N25  C23  C28   180.00   0.0  0
 PDS  CONST_17  C19   C11  C18  C23     0.00   0.0  0
 PDS  CONST_18  C15   C7   C3   C1    180.00   0.0  0
 PDS  CONST_19  N9    C7   C3   C1      0.00   0.0  0
 PDS  CONST_20  C16   C8   C3   C1    180.00   0.0  0
 PDS  CONST_21  C7    N9   C4   C1      0.00   0.0  0
 PDS  CONST_22  N9    C4   C1   C3      0.00   0.0  0
 PDS  CONST_23  C21   C15  C7   C3      0.00   0.0  0
 PDS  CONST_24  C4    N9   C7   C3      0.00   0.0  0
 PDS  CONST_25  C21   C16  C8   C3      0.00   0.0  0
 PDS  CONST_26  C4    C1   C3   C8    180.00   0.0  0
 PDS  CONST_27  C15   C7   C3   C8      0.00   0.0  0
 PDS  CONST_28  N9    C7   C3   C8    180.00   0.0  0
 PDS  CONST_29  C15   C21  C16  C8      0.00   0.0  0
 PDS  CONST_30  C7    C3   C8   C16     0.00   0.0  0
 PDS  CONST_31  C7    C15  C21  C16     0.00   0.0  0
 PDS  CONST_32  C4    C1   C3   C7      0.00   0.0  0
 PDS  CONST_33  C4    N9   C7   C15   180.00   0.0  0
 PDS  CONST_34  N9    C7   C15  C21   180.00   0.0  0
 PDS  CONST_35  C7    C3   C1   C2    180.00   0.0  0
 PDS  CONST_36  C8    C3   C1   C2      0.00   0.0  0
 PDS  CONST_37  N9    C4   C1   C2    180.00   0.0  0
 PDS  CONST_38  C24   C18  C11  C5      0.00   0.0  0
 PDS  CONST_39  C23   C18  C11  C5    180.00   0.0  0
 PDS  CONST_40  N25   C19  C11  C5    180.00   0.0  0
 PDS  CONST_41  C2    C6   N13  C12     0.00   0.0  0
 PDS  CONST_42  C10   C4   C1   C2      0.00   0.0  0
 PDS  CONST_43  C26   C19  C11  C5      0.00   0.0  0
 PDS  CONST_44  C26   C19  C11  C18   180.00   0.0  0
 PDS  CONST_45  C26   C19  N25  C23   180.00   0.0  0
 PDS  CONST_46  C17   N9   C4   C1    180.00   0.0  0
 PDS  CONST_47  C10   C4   C1   C3    180.00   0.0  0
 PDS  CONST_48  C17   N9   C7   C3    180.00   0.0  0
 PDS  CONST_49  C10   C4   N9   C7    180.00   0.0  0
 PDS  CONST_50  C17   N9   C7   C15     0.00   0.0  0
 PDS  CONST_51  C12   N13  C6   O14   180.00   0.0  0
 PDS  CONST_52  H24   C24  C18  C11     0.00   0.0  0
 PDS  CONST_53  HN25  N25  C19  C11   180.00   0.0  0
 PDS  CONST_54  H29   C29  C24  C18   180.00   0.0  0
 PDS  CONST_55  H28   C28  C23  C18   180.00   0.0  0
 PDS  CONST_56  H31   C31  C29  C24   180.00   0.0  0
 PDS  CONST_57  H8    C8   C3   C1      0.00   0.0  0
 PDS  CONST_58  H15   C15  C7   C3    180.00   0.0  0
 PDS  CONST_59  H16   C16  C8   C3    180.00   0.0  0
 PDS  CONST_60  H21   C21  C16  C8    180.00   0.0  0
 PDS  CONST_61  HN13  N13  C6   C2    180.00   0.0  0
 PDS  Var_01    C3    C1   C2   C6     51.91  30.0  2
 PDS  Var_02    C18   C11  C5   C12    51.41  30.0  2
 PDS  Var_03    C22   C17  N9   C7    -81.17  30.0  2
 PDS  Var_04    H261  C26  C19  C11   -95.18  30.0  2
 PDS  Var_05    H101  C10  C4   C1   -108.08  30.0  2
 PDS  Var_06    C27   C22  C17  N9    177.52  30.0  3
 PDS  Var_07    N30   C27  C22  C17   177.48  30.0  3
 PDS  Var_08    C33   N30  C27  C22    68.40  30.0  3
 PDS  Var_09    H331  C33  N30  C27   -62.75  30.0  3
 PDS  Var_10    H321  C32  N30  C27   -62.32  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
 PDS  plan-1  O14   0.020
 PDS  plan-1  C6    0.020
 PDS  plan-1  N13   0.020
 PDS  plan-1  C12   0.020
 PDS  plan-1  O20   0.020
 PDS  plan-1  C2    0.020
 PDS  plan-1  C5    0.020
 PDS  plan-1  C11   0.020
 PDS  plan-1  C1    0.020
 PDS  plan-1  HN13  0.020
 PDS  plan-2  C5    0.020
 PDS  plan-2  C11   0.020
 PDS  plan-2  C18   0.020
 PDS  plan-2  C24   0.020
 PDS  plan-2  C29   0.020
 PDS  plan-2  C31   0.020
 PDS  plan-2  C28   0.020
 PDS  plan-2  C23   0.020
 PDS  plan-2  N25   0.020
 PDS  plan-2  C19   0.020
 PDS  plan-2  C26   0.020
 PDS  plan-2  H24   0.020
 PDS  plan-2  H29   0.020
 PDS  plan-2  H31   0.020
 PDS  plan-2  H28   0.020
 PDS  plan-2  HN25  0.020
 PDS  plan-3  C2    0.020
 PDS  plan-3  C1    0.020
 PDS  plan-3  C3    0.020
 PDS  plan-3  C8    0.020
 PDS  plan-3  C16   0.020
 PDS  plan-3  C7    0.020
 PDS  plan-3  C15   0.020
 PDS  plan-3  C21   0.020
 PDS  plan-3  N9    0.020
 PDS  plan-3  C4    0.020
 PDS  plan-3  C10   0.020
 PDS  plan-3  C17   0.020
 PDS  plan-3  H8    0.020
 PDS  plan-3  H16   0.020
 PDS  plan-3  H15   0.020
 PDS  plan-3  H21   0.020

