# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Thu Jun 18 16:20:37 2020
#   Inital geometry file: a 185 line input string
#   Ligand name: 5'-O-[(R)-{[(R)-{[(5aR,8R,9aR)-2-amino-4-oxo-6,7-disulfanyl-5a,8,9a,10-tetrahydro-4H-pyrano[3,2-g]pteridin-8-yl]methoxy}(hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl]guanosine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: NC1=Nc2n(cnc2C(=O)N1)[C@@H]3O[C@H](CO[P@](O)(=O)O[P@@](O)(=O)OC[C@H]4O[C@H]5NC6=NC(=NC(=O)C6=N[C@H]5C(=C4S)S)N)[C@@H](O)[C@H]3O
#
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
 PGD  PGD  5'-O-[(R)-{[(R)-{[(5aR,8R,9aR)-2-amino-4-oxo-6,7-disulfanyl-5a,8,9a,10-tetrahydro-4H-pyrano[3,2-g]pteridin-8-yl]methoxy}(hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl]guanosine  ligand  69  47  .  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_PGD
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
 PGD  PB    P  P      0   1.343  -1.2859   3.5475  -0.9103
 PGD  O1B   O  O      0  -0.787   0.1519   3.8513  -0.6256
 PGD  O2B   O  OP    -1  -0.796  -2.3013   4.6454  -0.9423
 PGD  O3B   O  O2     0  -0.735  -1.8015   2.3114   0.0391
 PGD  O3A   O  O2     0  -0.616  -1.9037   1.1253   2.1203
 PGD  PA    P  P      0   1.341  -2.5061   2.5330   1.5039
 PGD  O1A   O  O      0  -0.789  -3.9917   2.4118   1.3745
 PGD  O2A   O  OP    -1  -0.796  -1.8927   3.6947   2.2176
 PGD  O5'   O  O2     0  -0.611  -1.4013   2.6566  -2.2941
 PGD  C5'   C  CH2    0  -0.183  -0.9888   3.2647  -3.4958
 PGD  C4'   C  CH1    0  -0.037   0.4764   2.9963  -3.7996
 PGD  O4'   O  O2     0  -0.493   0.7485   1.5897  -3.7654
 PGD  C3'   C  CH1    0  -0.029   0.8622   3.4572  -5.1973
 PGD  O3'   O  OH1    0  -0.668   2.2351   3.7531  -5.2152
 PGD  C2'   C  CH1    0  -0.050   0.5634   2.1984  -6.0146
 PGD  O2'   O  OH1    0  -0.653   1.2628   2.0911  -7.2179
 PGD  C1'   C  CH1    0   0.218   1.0178   1.1049  -5.0475
 PGD  N9    N  NR5    0  -0.536   0.3351  -0.1523  -5.2334
 PGD  C8    C  CR15   0   0.092  -0.9790  -0.4319  -4.9461
 PGD  N7    N  N      0  -0.443  -1.3129  -1.6480  -5.2481
 PGD  C5    C  CR56   0  -0.096  -0.1708  -2.2054  -5.7634
 PGD  C6    C  CR6    0   0.504   0.0763  -3.5158  -6.2642
 PGD  O6    O  O      0  -0.473  -0.6924  -4.4580  -6.3560
 PGD  N1    N  NR16   0  -0.727   1.4078  -3.6395  -6.6816
 PGD  C2    C  CR6    0   0.689   2.3631  -2.6654  -6.6261
 PGD  N2    N  NH2    0  -0.831   3.5769  -2.9747  -7.1067
 PGD  N3    N  N      0  -0.510   2.1294  -1.4620  -6.1662
 PGD  C4    C  CR56   0   0.508   0.8654  -1.2896  -5.7580
 PGD  C10   C  CH2    0  -0.146  -2.2644   0.8071   3.4426
 PGD  C11   C  CH1    0  -0.003  -2.0705  -0.6907   3.6397
 PGD  O11   O  O2     0  -0.476  -0.7225  -0.9569   3.3335
 PGD  C12   C  C      0  -0.152  -2.4182  -1.1257   5.0476
 PGD  S12   S  S2     0  -0.172  -3.9653  -0.5762   5.7025
 PGD  C13   C  C      0  -0.071  -1.5846  -1.8705   5.7821
 PGD  S13   S  S2     0  -0.138  -1.8216  -2.4156   7.4367
 PGD  C14   C  CH1    0  -0.224  -0.2771  -2.3623   5.2141
 PGD  N15   N  N      0  -0.280   0.8190  -1.6792   5.8665
 PGD  C16   C  CR6    0  -0.031   1.8784  -1.4764   5.2102
 PGD  C17   C  CR6    0   0.431   3.0621  -0.8106   5.8681
 PGD  O17   O  O      0  -0.450   2.9227  -0.2966   6.9636
 PGD  N18   N  N      0  -0.524   4.2317  -0.8384   5.2056
 PGD  C19   C  CR6    0   0.583   4.2754  -1.3826   4.0003
 PGD  N19   N  NH2    0  -0.773   5.4467  -1.4237   3.3860
 PGD  N20   N  N      0  -0.499   3.2491  -1.9093   3.2579
 PGD  C21   C  CR6    0   0.560   2.0850  -1.9358   3.8185
 PGD  N22   N  NH1    0  -0.663   1.0227  -2.4244   3.1847
 PGD  C23   C  CH1    0   0.199  -0.2969  -2.2390   3.7007
 PGD  H5'1  H  HCH2   0   0.228  -1.1460   4.3502  -3.4880
 PGD  H5'2  H  HCH2   0   0.228  -1.6234   2.8689  -4.2956
 PGD  H4'   H  HCH1   0   0.263   1.0938   3.4797  -3.0397
 PGD  H3'   H  HCH1   0   0.251   0.2588   4.3133  -5.5287
 PGD  HO3'  H  HOH1   0   0.449   2.5328   3.7229  -6.1319
 PGD  H2'   H  HCH1   0   0.248  -0.5206   2.1198  -6.1703
 PGD  HO2'  H  HOH1   0   0.469   0.7930   2.5887  -7.8947
 PGD  H1'   H  HCH1   0   0.259   2.0841   0.8976  -5.1898
 PGD  H8    H  HCR5   0   0.292  -1.6328   0.3011  -4.4983
 PGD  HN1   H  HNR6   0   0.425   1.6663  -4.5431  -7.0567
 PGD  HN21  H  HNH2   0   0.412   4.3272  -2.3334  -6.9118
 PGD  HN22  H  HNH2   0   0.414   3.8426  -3.9332  -7.2555
 PGD  H101  H  HCH2   0   0.224  -1.6454   1.3470   4.1689
 PGD  H102  H  HCH2   0   0.217  -3.3080   1.0601   3.6455
 PGD  H11   H  HCH1   0   0.252  -2.7305  -1.2272   2.9379
 PGD  H12   H  HSH1   0   0.254  -4.7138  -0.8685   4.6301
 PGD  H13   H  HSH1   0   0.245  -3.1328  -2.1557   7.5349
 PGD  H14   H  HCH1   0   0.326  -0.1752  -3.4249   5.4712
 PGD  H191  H  HNH2   0   0.414   6.2696  -1.0572   3.8338
 PGD  H192  H  HNH2   0   0.416   5.5298  -1.8182   2.4647
 PGD  H22   H  HNH1   0   0.423   1.1334  -2.7059   2.2196
 PGD  H23   H  HCH1   0   0.285  -0.9450  -3.0128   3.2758

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
 PGD  PB   O1B   deloc     1.497  0.020  1.497
 PGD  PB   O2B   deloc     1.496  0.020  1.496
 PGD  PB   O3B   single    1.642  0.020  1.642
 PGD  PB   O5'   single    1.650  0.020  1.650
 PGD  O3B  PA    single    1.640  0.020  1.640
 PGD  O3A  PA    single    1.651  0.020  1.651
 PGD  O3A  C10   single    1.407  0.020  1.407
 PGD  PA   O1A   deloc     1.496  0.020  1.496
 PGD  PA   O2A   deloc     1.495  0.020  1.495
 PGD  O5'  C5'   single    1.409  0.020  1.409
 PGD  C5'  C4'   single    1.520  0.020  1.520
 PGD  C5'  H5'1  single    0.970  0.020  1.090
 PGD  C5'  H5'2  single    0.970  0.020  1.090
 PGD  C4'  O4'   single    1.433  0.020  1.433
 PGD  C4'  C3'   single    1.521  0.020  1.521
 PGD  C4'  H4'   single    0.970  0.020  1.090
 PGD  O4'  C1'   single    1.397  0.020  1.397
 PGD  C3'  O3'   single    1.405  0.020  1.405
 PGD  C3'  C2'   single    1.530  0.020  1.530
 PGD  C3'  H3'   single    0.970  0.020  1.090
 PGD  O3'  HO3'  single    0.850  0.020  0.980
 PGD  C2'  O2'   single    1.396  0.020  1.396
 PGD  C2'  C1'   single    1.529  0.020  1.529
 PGD  C2'  H2'   single    0.970  0.020  1.090
 PGD  O2'  HO2'  single    0.850  0.020  0.980
 PGD  C1'  N9    single    1.443  0.020  1.443
 PGD  C1'  H1'   single    0.970  0.020  1.090
 PGD  N9   C8    aromatic  1.374  0.020  1.374
 PGD  N9   C4    aromatic  1.360  0.020  1.360
 PGD  C8   N7    aromatic  1.297  0.020  1.297
 PGD  C8   H8    single    0.930  0.020  1.080
 PGD  N7   C5    aromatic  1.371  0.020  1.371
 PGD  C5   C6    single    1.425  0.020  1.425
 PGD  C5   C4    aromatic  1.383  0.020  1.383
 PGD  C6   O6    double    1.219  0.020  1.219
 PGD  C6   N1    single    1.401  0.020  1.401
 PGD  N1   C2    single    1.365  0.020  1.365
 PGD  N1   HN1   single    0.860  0.020  1.020
 PGD  C2   N2    single    1.342  0.020  1.342
 PGD  C2   N3    double    1.309  0.020  1.309
 PGD  N2   HN21  single    0.890  0.020  1.040
 PGD  N2   HN22  single    0.890  0.020  1.040
 PGD  N3   C4    single    1.339  0.020  1.339
 PGD  C10  C11   single    1.523  0.020  1.523
 PGD  C10  H101  single    0.970  0.020  1.090
 PGD  C10  H102  single    0.970  0.020  1.090
 PGD  C11  O11   single    1.408  0.020  1.408
 PGD  C11  C12   single    1.514  0.020  1.514
 PGD  C11  H11   single    0.970  0.020  1.090
 PGD  O11  C23   single    1.400  0.020  1.400
 PGD  C12  S12   single    1.768  0.020  1.768
 PGD  C12  C13   double    1.338  0.020  1.338
 PGD  S12  H12   single    1.200  0.020  1.300
 PGD  C13  S13   single    1.758  0.020  1.758
 PGD  C13  C14   single    1.508  0.020  1.508
 PGD  S13  H13   single    1.200  0.020  1.300
 PGD  C14  N15   single    1.447  0.020  1.447
 PGD  C14  C23   single    1.519  0.020  1.519
 PGD  C14  H14   single    0.970  0.020  1.090
 PGD  N15  C16   double    1.263  0.020  1.263
 PGD  C16  C17   single    1.509  0.020  1.509
 PGD  C16  C21   single    1.480  0.020  1.480
 PGD  C17  O17   double    1.218  0.020  1.218
 PGD  C17  N18   single    1.344  0.020  1.344
 PGD  N18  C19   double    1.323  0.020  1.323
 PGD  C19  N19   single    1.323  0.020  1.323
 PGD  C19  N20   single    1.372  0.020  1.372
 PGD  N19  H191  single    0.860  0.020  1.020
 PGD  N19  H192  single    0.860  0.020  1.020
 PGD  N20  C21   double    1.292  0.020  1.292
 PGD  C21  N22   single    1.330  0.020  1.330
 PGD  N22  C23   single    1.429  0.020  1.429
 PGD  N22  H22   single    0.860  0.020  1.020
 PGD  C23  H23   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
 PGD  O5'   PB   O3B    93.24  3.000
 PGD  O5'   PB   O2B   109.32  3.000
 PGD  O3B   PB   O2B   110.60  3.000
 PGD  O5'   PB   O1B   109.65  3.000
 PGD  O3B   PB   O1B   110.15  3.000
 PGD  O2B   PB   O1B   120.47  3.000
 PGD  PA    O3B  PB    123.34  3.000
 PGD  C10   O3A  PA    116.76  3.000
 PGD  O2A   PA   O1A   120.77  3.000
 PGD  O2A   PA   O3A   109.55  3.000
 PGD  O1A   PA   O3A   109.00  3.000
 PGD  O2A   PA   O3B   110.79  3.000
 PGD  O1A   PA   O3B   109.78  3.000
 PGD  O3A   PA   O3B    93.53  3.000
 PGD  C5'   O5'  PB    117.52  3.000
 PGD  H5'2  C5'  H5'1  106.25  3.000
 PGD  H5'2  C5'  C4'   110.41  3.000
 PGD  H5'1  C5'  C4'   108.32  3.000
 PGD  H5'2  C5'  O5'   107.30  3.000
 PGD  H5'1  C5'  O5'   112.28  3.000
 PGD  C4'   C5'  O5'   112.12  3.000
 PGD  H4'   C4'  C3'   111.21  3.000
 PGD  H4'   C4'  O4'   108.09  3.000
 PGD  C3'   C4'  O4'   105.73  3.000
 PGD  H4'   C4'  C5'   109.13  3.000
 PGD  C3'   C4'  C5'   111.99  3.000
 PGD  O4'   C4'  C5'   110.58  3.000
 PGD  C1'   O4'  C4'   110.81  3.000
 PGD  H3'   C3'  C2'   111.88  3.000
 PGD  H3'   C3'  O3'   111.65  3.000
 PGD  C2'   C3'  O3'   110.94  3.000
 PGD  H3'   C3'  C4'   111.96  3.000
 PGD  C2'   C3'  C4'   101.06  3.000
 PGD  O3'   C3'  C4'   108.87  3.000
 PGD  HO3'  O3'  C3'   107.89  3.000
 PGD  H2'   C2'  C1'   109.39  3.000
 PGD  H2'   C2'  O2'   111.53  3.000
 PGD  C1'   C2'  O2'   109.96  3.000
 PGD  H2'   C2'  C3'   109.11  3.000
 PGD  C1'   C2'  C3'   101.10  3.000
 PGD  O2'   C2'  C3'   115.20  3.000
 PGD  HO2'  O2'  C2'   108.77  3.000
 PGD  H1'   C1'  N9    106.20  3.000
 PGD  H1'   C1'  C2'   110.04  3.000
 PGD  N9    C1'  C2'   113.65  3.000
 PGD  H1'   C1'  O4'   111.87  3.000
 PGD  N9    C1'  O4'   109.23  3.000
 PGD  C2'   C1'  O4'   105.96  3.000
 PGD  C4    N9   C8    106.46  3.000
 PGD  C4    N9   C1'   126.43  3.000
 PGD  C8    N9   C1'   127.09  3.000
 PGD  H8    C8   N7    125.27  3.000
 PGD  H8    C8   N9    121.86  3.000
 PGD  N7    C8   N9    112.86  3.000
 PGD  C5    N7   C8    104.73  3.000
 PGD  C4    C5   C6    118.72  3.000
 PGD  C4    C5   N7    110.70  3.000
 PGD  C6    C5   N7    130.58  3.000
 PGD  N1    C6   O6    120.57  3.000
 PGD  N1    C6   C5    110.54  3.000
 PGD  O6    C6   C5    128.89  3.000
 PGD  HN1   N1   C2    118.26  3.000
 PGD  HN1   N1   C6    115.59  3.000
 PGD  C2    N1   C6    126.15  3.000
 PGD  N3    C2   N2    119.94  3.000
 PGD  N3    C2   N1    123.03  3.000
 PGD  N2    C2   N1    117.00  3.000
 PGD  HN22  N2   HN21  116.05  3.000
 PGD  HN22  N2   C2    120.77  3.000
 PGD  HN21  N2   C2    117.28  3.000
 PGD  C4    N3   C2    113.19  3.000
 PGD  N3    C4   C5    128.37  3.000
 PGD  N3    C4   N9    126.38  3.000
 PGD  C5    C4   N9    105.26  3.000
 PGD  H102  C10  H101  107.58  3.000
 PGD  H102  C10  C11   108.98  3.000
 PGD  H101  C10  C11   109.07  3.000
 PGD  H102  C10  O3A   111.53  3.000
 PGD  H101  C10  O3A   111.49  3.000
 PGD  C11   C10  O3A   108.14  3.000
 PGD  H11   C11  C12   108.33  3.000
 PGD  H11   C11  O11   110.05  3.000
 PGD  C12   C11  O11   111.58  3.000
 PGD  H11   C11  C10   108.66  3.000
 PGD  C12   C11  C10   111.94  3.000
 PGD  O11   C11  C10   106.24  3.000
 PGD  C23   O11  C11   114.04  3.000
 PGD  C13   C12  S12   121.00  3.000
 PGD  C13   C12  C11   121.84  3.000
 PGD  S12   C12  C11   117.15  3.000
 PGD  H12   S12  C12    97.16  3.000
 PGD  C14   C13  S13   111.73  3.000
 PGD  C14   C13  C12   121.01  3.000
 PGD  S13   C13  C12   127.26  3.000
 PGD  H13   S13  C13    98.09  3.000
 PGD  H14   C14  C23   108.25  3.000
 PGD  H14   C14  N15   106.32  3.000
 PGD  C23   C14  N15   114.89  3.000
 PGD  H14   C14  C13   107.94  3.000
 PGD  C23   C14  C13   109.73  3.000
 PGD  N15   C14  C13   109.45  3.000
 PGD  C16   N15  C14   118.49  3.000
 PGD  C21   C16  C17   115.94  3.000
 PGD  C21   C16  N15   123.78  3.000
 PGD  C17   C16  N15   120.16  3.000
 PGD  N18   C17  O17   123.47  3.000
 PGD  N18   C17  C16   117.29  3.000
 PGD  O17   C17  C16   119.24  3.000
 PGD  C19   N18  C17   119.08  3.000
 PGD  N20   C19  N19   113.52  3.000
 PGD  N20   C19  N18   128.76  3.000
 PGD  N19   C19  N18   117.70  3.000
 PGD  H192  N19  H191  118.89  3.000
 PGD  H192  N19  C19   120.70  3.000
 PGD  H191  N19  C19   120.40  3.000
 PGD  C21   N20  C19   116.56  3.000
 PGD  N22   C21  N20   121.35  3.000
 PGD  N22   C21  C16   116.79  3.000
 PGD  N20   C21  C16   121.82  3.000
 PGD  H22   N22  C23   118.80  3.000
 PGD  H22   N22  C21   118.00  3.000
 PGD  C23   N22  C21   121.18  3.000
 PGD  H23   C23  N22   108.35  3.000
 PGD  H23   C23  C14   109.69  3.000
 PGD  N22   C23  C14   109.71  3.000
 PGD  H23   C23  O11   111.43  3.000
 PGD  N22   C23  O11   107.76  3.000
 PGD  C14   C23  O11   109.86  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
 PGD  CONST_01  C5    N7   C8   N9      0.00   0.0  0
 PGD  CONST_02  N7    C5   C4   N9      0.00   0.0  0
 PGD  CONST_03  C5    C4   N9   C8      0.00   0.0  0
 PGD  CONST_04  C4    C5   N7   C8      0.00   0.0  0
 PGD  CONST_05  C4    N9   C8   N7      0.00   0.0  0
 PGD  CONST_06  N7    C8   N9   C1'   180.00   0.0  0
 PGD  CONST_07  C5    C4   N9   C1'   180.00   0.0  0
 PGD  CONST_08  N3    C4   N9   C1'     0.00   0.0  0
 PGD  CONST_09  C2    N1   C6   C5      0.00   0.0  0
 PGD  CONST_10  N3    C2   N1   C6      0.00   0.0  0
 PGD  CONST_11  C4    N3   C2   N1      0.00   0.0  0
 PGD  CONST_12  C19   N20  C21  C16     0.00   0.0  0
 PGD  CONST_13  C23   N22  C21  C16     0.00   0.0  0
 PGD  CONST_14  N20   C19  N18  C17     0.00   0.0  0
 PGD  CONST_15  C21   N20  C19  N18     0.00   0.0  0
 PGD  CONST_16  N22   C21  N20  C19   180.00   0.0  0
 PGD  CONST_17  C23   N22  C21  N20   180.00   0.0  0
 PGD  CONST_18  N2    C2   N1   C6    180.00   0.0  0
 PGD  CONST_19  C2    N1   C6   O6    180.00   0.0  0
 PGD  CONST_20  C4    N3   C2   N2    180.00   0.0  0
 PGD  CONST_21  N19   C19  N18  C17   180.00   0.0  0
 PGD  CONST_22  C21   N20  C19  N19   180.00   0.0  0
 PGD  CONST_23  H8    C8   N9   C1'     0.00   0.0  0
 PGD  CONST_24  HN1   N1   C6   C5    180.00   0.0  0
 PGD  CONST_25  H22   N22  C21  C16   180.00   0.0  0
 PGD  CONST_26  HN21  N2   C2   N1    180.00   0.0  0
 PGD  CONST_28  H191  N19  C19  N18     0.00   0.0  0
 PGD  CONST_29  H192  N19  C19  N18   180.00   0.0  0
 PGD  Var_01    C14   C13  C12  C11    -2.65  30.0  1
 PGD  Var_02    C17   C16  N15  C14  -177.86  30.0  1
 PGD  Var_03    C4'   C5'  O5'  PB     91.51  30.0  3
 PGD  Var_04    C11   C10  O3A  PA    159.21  30.0  3
 PGD  Var_05    O3A   PA   O3B  PB   -148.33  30.0  3
 PGD  Var_06    O5'   PB   O3B  PA   -155.79  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
 PGD  chir_03  C4'  C5'  O4'  C3'  negativ
 PGD  chir_04  C3'  O3'  C4'  C2'  positiv
 PGD  chir_05  C2'  O2'  C3'  C1'  positiv
 PGD  chir_06  C1'  O4'  N9   C2'  negativ
 PGD  chir_07  C11  C10  O11  C12  negativ
 PGD  chir_08  C14  N15  C13  C23  negativ
 PGD  chir_09  C23  O11  N22  C14  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
 PGD  plan-1  C1'   0.020
 PGD  plan-1  N9    0.020
 PGD  plan-1  C8    0.020
 PGD  plan-1  N7    0.020
 PGD  plan-1  C5    0.020
 PGD  plan-1  C6    0.020
 PGD  plan-1  O6    0.020
 PGD  plan-1  N1    0.020
 PGD  plan-1  C2    0.020
 PGD  plan-1  N2    0.020
 PGD  plan-1  N3    0.020
 PGD  plan-1  C4    0.020
 PGD  plan-1  H8    0.020
 PGD  plan-1  HN1   0.020
 PGD  plan-1  HN21  0.020
 PGD  plan-1  HN22  0.020
 PGD  plan-2  N15   0.020
 PGD  plan-2  C16   0.020
 PGD  plan-2  C17   0.020
 PGD  plan-2  O17   0.020
 PGD  plan-2  N18   0.020
 PGD  plan-2  C19   0.020
 PGD  plan-2  N19   0.020
 PGD  plan-2  N20   0.020
 PGD  plan-2  C21   0.020
 PGD  plan-2  N22   0.020
 PGD  plan-2  C23   0.020
 PGD  plan-2  H191  0.020
 PGD  plan-2  H192  0.020
 PGD  plan-2  H22   0.020

