# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Apr 22 12:24:08 2020
#   Inital geometry file: a 143 line input string
#   Ligand name: ethyl 5-{2-[(2,4-diamino-5-methylpyrido[2,3-d]pyrimidin-6-yl)methyl]-4-methoxyphenoxy}pentanoate
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCOC(=O)CCCCOc1ccc(OC)cc1Cc2cnc3nc(N)nc(N)c3c2C
#
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
 D2Q  D2Q  'ethyl 5-{2-[(2,4-diamino-5-methylpyrido[2,3-d]pyrimidin-6-yl)methyl]-4-methoxyphenoxy}pentanoate'  ligand  61  32  .  2021-08-08  2022-09-22
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_D2Q
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
 D2Q  C1    C  CH2   0  -0.164  -7.6924  -2.5694  -0.8139
 D2Q  C2    C  CH3   0  -0.661  -8.1378  -3.8590  -0.1730
 D2Q  C3    C  CH2   0  -0.409  -3.7925   0.3841  -0.3767
 D2Q  C1'   C  CR6   0   0.098   1.5802   2.7040   1.1651
 D2Q  N1'   N  N     0  -0.489   1.0811  -3.6448   0.4713
 D2Q  C2'   C  CR6   0   0.550   1.9418  -4.1947  -0.3577
 D2Q  C2'A  C  CR6   0   0.356   0.3919   2.7749   0.4202
 D2Q  N2'   N  NH2   0  -0.795   1.8131  -5.5116  -0.6221
 D2Q  O2'   O  O2    0  -0.470  -0.5603   1.8749   0.7444
 D2Q  C21   C  CH2   0  -0.141  -1.7070   1.7547  -0.0700
 D2Q  C26   C  CH2   0  -0.452  -2.5318   0.5962   0.4509
 D2Q  C3'   C  CR16  0  -0.345   0.2584   3.7426  -0.5617
 D2Q  N3'   N  N     0  -0.501   2.9590  -3.5760  -0.9803
 D2Q  C4'   C  CR6   0   0.468   3.1840  -2.3128  -0.6972
 D2Q  C4'A  C  CR16  0  -0.366   1.2772   4.6632  -0.8036
 D2Q  N4'   N  NH2   0  -0.800   4.1775  -1.7306  -1.3925
 D2Q  C44   C  CH2   0  -0.573  -4.5921  -0.7966   0.1480
 D2Q  C45   C  C     0   0.597  -5.8532  -1.0769  -0.6245
 D2Q  O46   O  O     0  -0.472  -6.2810  -0.3938  -1.5251
 D2Q  O47   O  O2    0  -0.464  -6.4553  -2.1732  -0.1919
 D2Q  C4A   C  CR66  0  -0.178   2.4056  -1.6147   0.3013
 D2Q  C5'   C  CR6   0   0.170   2.6343  -0.3077   0.7986
 D2Q  C5'A  C  CR6   0   0.382   2.4401   4.6211  -0.0521
 D2Q  O5'   O  O2    0  -0.474   3.4822   5.4702  -0.1856
 D2Q  C51   C  CH3   0  -0.781   3.8694   0.4796   0.4741
 D2Q  C5A   C  CH3   0  -0.401   3.4033   6.4733  -1.1717
 D2Q  C6'   C  CR6   0   0.038   1.6915   0.2285   1.6630
 D2Q  C6'A  C  CR16  0  -0.396   2.5738   3.6327   0.9258
 D2Q  C7'   C  CR16  0  -0.078   0.6152  -0.5852   2.0358
 D2Q  N8'   N  N     0  -0.440   0.4248  -1.8235   1.6616
 D2Q  C8A   C  CR66  0   0.355   1.3065  -2.3629   0.8008
 D2Q  H1    H  HCH2  0   0.218  -7.5380  -2.7034  -1.8856
 D2Q  H1A   H  HCH2  0   0.236  -8.4377  -1.7842  -0.6764
 D2Q  H2    H  HCH3  0   0.235  -8.3160  -3.7385   0.8947
 D2Q  H2A   H  HCH3  0   0.236  -9.0713  -4.1771  -0.6340
 D2Q  H2B   H  HCH3  0   0.230  -7.4062  -4.6528  -0.3191
 D2Q  H3    H  HCH2  0   0.231  -4.4065   1.2872  -0.3564
 D2Q  H3A   H  HCH2  0   0.227  -3.5225   0.2109  -1.4211
 D2Q  HN2'  H  HNH2  0   0.372   0.9669  -5.9747  -0.3465
 D2Q  HN2A  H  HNH2  0   0.372   2.2997  -5.8972  -1.4099
 D2Q  H21   H  HCH2  0   0.202  -2.2985   2.6786  -0.0466
 D2Q  H21A  H  HCH2  0   0.205  -1.4175   1.5767  -1.1130
 D2Q  H26   H  HCH2  0   0.223  -2.8024   0.7886   1.4929
 D2Q  H26A  H  HCH2  0   0.240  -1.9235  -0.3122   0.4405
 D2Q  H3'   H  HCR6  0   0.253  -0.6406   3.8143  -1.1582
 D2Q  H4'   H  HCR6  0   0.257   1.1264   5.3996  -1.5804
 D2Q  HN4'  H  HNH2  0   0.399   4.2274  -0.7374  -1.5125
 D2Q  HN4A  H  HNH2  0   0.378   4.5562  -2.2682  -2.1531
 D2Q  H44   H  HCH2  0   0.262  -3.9786  -1.7028   0.1501
 D2Q  H44A  H  HCH2  0   0.266  -4.8707  -0.6344   1.1947
 D2Q  H51   H  HCH3  0   0.251   3.7767   1.0294  -0.4657
 D2Q  H51A  H  HCH3  0   0.257   4.0665   1.2274   1.2362
 D2Q  H51B  H  HCH3  0   0.267   4.7540  -0.1504   0.4240
 D2Q  H5A   H  HCH3  0   0.245   4.3240   7.0471  -1.1087
 D2Q  H5AA  H  HCH3  0   0.213   3.3231   6.0562  -2.1793
 D2Q  H5AB  H  HCH3  0   0.211   2.5616   7.1516  -1.0060
 D2Q  H6'   H  HCR6  0   0.229   3.4887   3.6006   1.5064
 D2Q  H61   H  HCH2  0   0.251   2.7068   1.7993   2.7305
 D2Q  H61A  H  HCH2  0   0.262   0.9849   1.7404   2.9785
 D2Q  H7'   H  HCR6  0   0.234  -0.1279  -0.1734   2.7136
 D2Q  C61   C  CH2   0  -0.624   1.7582   1.6329   2.2128

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
 D2Q  C1    C2    single    1.507  0.020  1.507
 D2Q  C1    O47   single    1.440  0.020  1.440
 D2Q  C3    C26   single    1.523  0.020  1.523
 D2Q  C3    C44   single    1.519  0.020  1.519
 D2Q  C1'   C2'A  aromatic  1.404  0.020  1.404
 D2Q  C1'   C6'A  aromatic  1.381  0.020  1.381
 D2Q  C1'   C61   single    1.509  0.020  1.509
 D2Q  N1'   C2'   aromatic  1.316  0.020  1.316
 D2Q  N1'   C8A   aromatic  1.343  0.020  1.343
 D2Q  C2'   N2'   single    1.349  0.020  1.349
 D2Q  C2'   N3'   aromatic  1.343  0.020  1.343
 D2Q  C2'A  O2'   single    1.350  0.020  1.350
 D2Q  C2'A  C3'   aromatic  1.385  0.020  1.385
 D2Q  O2'   C21   single    1.412  0.020  1.412
 D2Q  C21   C26   single    1.515  0.020  1.515
 D2Q  C3'   C4'A  aromatic  1.394  0.020  1.394
 D2Q  N3'   C4'   aromatic  1.314  0.020  1.314
 D2Q  C4'   N4'   single    1.345  0.020  1.345
 D2Q  C4'   C4A   aromatic  1.446  0.020  1.446
 D2Q  C4'A  C5'A  aromatic  1.385  0.020  1.385
 D2Q  C44   C45   single    1.505  0.020  1.505
 D2Q  C45   O46   double    1.208  0.020  1.208
 D2Q  C45   O47   single    1.324  0.020  1.324
 D2Q  C4A   C5'   aromatic  1.417  0.020  1.417
 D2Q  C4A   C8A   aromatic  1.420  0.020  1.420
 D2Q  C5'   C51   single    1.500  0.020  1.500
 D2Q  C5'   C6'   aromatic  1.387  0.020  1.387
 D2Q  C5'A  O5'   single    1.351  0.020  1.351
 D2Q  C5'A  C6'A  aromatic  1.397  0.020  1.397
 D2Q  O5'   C5A   single    1.409  0.020  1.409
 D2Q  C6'   C61   single    1.510  0.020  1.510
 D2Q  C6'   C7'   aromatic  1.400  0.020  1.400
 D2Q  C7'   N8'   aromatic  1.308  0.020  1.308
 D2Q  N8'   C8A   aromatic  1.345  0.020  1.345
 D2Q  C1    H1    single    0.970  0.020  1.090
 D2Q  C1    H1A   single    0.970  0.020  1.090
 D2Q  C2    H2    single    0.970  0.020  1.090
 D2Q  C2    H2A   single    0.970  0.020  1.090
 D2Q  C2    H2B   single    0.970  0.020  1.090
 D2Q  C3    H3    single    0.970  0.020  1.090
 D2Q  C3    H3A   single    0.970  0.020  1.090
 D2Q  N2'   HN2'  single    0.890  0.020  1.040
 D2Q  N2'   HN2A  single    0.890  0.020  1.040
 D2Q  C21   H21   single    0.970  0.020  1.090
 D2Q  C21   H21A  single    0.970  0.020  1.090
 D2Q  C26   H26   single    0.970  0.020  1.090
 D2Q  C26   H26A  single    0.970  0.020  1.090
 D2Q  C3'   H3'   single    0.930  0.020  1.080
 D2Q  C4'A  H4'   single    0.930  0.020  1.080
 D2Q  N4'   HN4'  single    0.890  0.020  1.040
 D2Q  N4'   HN4A  single    0.890  0.020  1.040
 D2Q  C44   H44   single    0.970  0.020  1.090
 D2Q  C44   H44A  single    0.970  0.020  1.090
 D2Q  C51   H51   single    0.970  0.020  1.090
 D2Q  C51   H51A  single    0.970  0.020  1.090
 D2Q  C51   H51B  single    0.970  0.020  1.090
 D2Q  C5A   H5A   single    0.970  0.020  1.090
 D2Q  C5A   H5AA  single    0.970  0.020  1.090
 D2Q  C5A   H5AB  single    0.970  0.020  1.090
 D2Q  C6'A  H6'   single    0.930  0.020  1.080
 D2Q  C61   H61   single    0.970  0.020  1.090
 D2Q  C61   H61A  single    0.970  0.020  1.090
 D2Q  C7'   H7'   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
 D2Q  H1A   C1    H1    108.00  3.000
 D2Q  H1A   C1    O47   109.53  3.000
 D2Q  H1    C1    O47   109.66  3.000
 D2Q  H1A   C1    C2    111.11  3.000
 D2Q  H1    C1    C2    110.75  3.000
 D2Q  O47   C1    C2    107.78  3.000
 D2Q  H2B   C2    H2A   107.83  3.000
 D2Q  H2B   C2    H2    108.78  3.000
 D2Q  H2A   C2    H2    107.88  3.000
 D2Q  H2B   C2    C1    111.59  3.000
 D2Q  H2A   C2    C1    108.86  3.000
 D2Q  H2    C2    C1    111.75  3.000
 D2Q  H3A   C3    H3    106.72  3.000
 D2Q  H3A   C3    C44   109.70  3.000
 D2Q  H3    C3    C44   109.90  3.000
 D2Q  H3A   C3    C26   109.69  3.000
 D2Q  H3    C3    C26   109.88  3.000
 D2Q  C44   C3    C26   110.87  3.000
 D2Q  C61   C1'   C6'A  120.86  3.000
 D2Q  C61   C1'   C2'A  120.26  3.000
 D2Q  C6'A  C1'   C2'A  118.88  3.000
 D2Q  C8A   N1'   C2'   116.35  3.000
 D2Q  N3'   C2'   N2'   115.52  3.000
 D2Q  N3'   C2'   N1'   126.51  3.000
 D2Q  N2'   C2'   N1'   117.97  3.000
 D2Q  C3'   C2'A  O2'   124.62  3.000
 D2Q  C3'   C2'A  C1'   119.53  3.000
 D2Q  O2'   C2'A  C1'   115.84  3.000
 D2Q  HN2A  N2'   HN2'  116.58  3.000
 D2Q  HN2A  N2'   C2'   118.87  3.000
 D2Q  HN2'  N2'   C2'   118.50  3.000
 D2Q  C21   O2'   C2'A  119.42  3.000
 D2Q  H21A  C21   H21   107.41  3.000
 D2Q  H21A  C21   C26   110.28  3.000
 D2Q  H21   C21   C26   110.07  3.000
 D2Q  H21A  C21   O2'   110.36  3.000
 D2Q  H21   C21   O2'   110.73  3.000
 D2Q  C26   C21   O2'   108.00  3.000
 D2Q  H26A  C26   H26   107.03  3.000
 D2Q  H26A  C26   C21   109.22  3.000
 D2Q  H26   C26   C21   109.14  3.000
 D2Q  H26A  C26   C3    109.86  3.000
 D2Q  H26   C26   C3    109.72  3.000
 D2Q  C21   C26   C3    111.75  3.000
 D2Q  H3'   C3'   C4'A  117.91  3.000
 D2Q  H3'   C3'   C2'A  121.17  3.000
 D2Q  C4'A  C3'   C2'A  120.92  3.000
 D2Q  C4'   N3'   C2'   118.20  3.000
 D2Q  C4A   C4'   N4'   123.07  3.000
 D2Q  C4A   C4'   N3'   121.39  3.000
 D2Q  N4'   C4'   N3'   115.54  3.000
 D2Q  H4'   C4'A  C5'A  121.85  3.000
 D2Q  H4'   C4'A  C3'   118.20  3.000
 D2Q  C5'A  C4'A  C3'   119.95  3.000
 D2Q  HN4A  N4'   HN4'  114.89  3.000
 D2Q  HN4A  N4'   C4'   115.96  3.000
 D2Q  HN4'  N4'   C4'   121.86  3.000
 D2Q  H44A  C44   H44   105.27  3.000
 D2Q  H44A  C44   C45   107.75  3.000
 D2Q  H44   C44   C45   108.45  3.000
 D2Q  H44A  C44   C3    110.42  3.000
 D2Q  H44   C44   C3    110.44  3.000
 D2Q  C45   C44   C3    114.10  3.000
 D2Q  O47   C45   O46   123.42  3.000
 D2Q  O47   C45   C44   111.57  3.000
 D2Q  O46   C45   C44   125.01  3.000
 D2Q  C45   O47   C1    118.51  3.000
 D2Q  C8A   C4A   C5'   119.17  3.000
 D2Q  C8A   C4A   C4'   113.90  3.000
 D2Q  C5'   C4A   C4'   126.93  3.000
 D2Q  C6'   C5'   C51   119.45  3.000
 D2Q  C6'   C5'   C4A   117.75  3.000
 D2Q  C51   C5'   C4A   122.75  3.000
 D2Q  C6'A  C5'A  O5'   116.11  3.000
 D2Q  C6'A  C5'A  C4'A  118.80  3.000
 D2Q  O5'   C5'A  C4'A  125.09  3.000
 D2Q  C5A   O5'   C5'A  118.26  3.000
 D2Q  H51B  C51   H51A  106.49  3.000
 D2Q  H51B  C51   H51   108.72  3.000
 D2Q  H51A  C51   H51   105.81  3.000
 D2Q  H51B  C51   C5'   112.07  3.000
 D2Q  H51A  C51   C5'   111.05  3.000
 D2Q  H51   C51   C5'   112.34  3.000
 D2Q  H5AB  C5A   H5AA  108.65  3.000
 D2Q  H5AB  C5A   H5A   108.41  3.000
 D2Q  H5AA  C5A   H5A   108.48  3.000
 D2Q  H5AB  C5A   O5'   112.25  3.000
 D2Q  H5AA  C5A   O5'   112.18  3.000
 D2Q  H5A   C5A   O5'   106.73  3.000
 D2Q  C7'   C6'   C61   118.54  3.000
 D2Q  C7'   C6'   C5'   117.64  3.000
 D2Q  C61   C6'   C5'   123.82  3.000
 D2Q  H6'   C6'A  C5'A  118.47  3.000
 D2Q  H6'   C6'A  C1'   119.64  3.000
 D2Q  C5'A  C6'A  C1'   121.89  3.000
 D2Q  H7'   C7'   N8'   115.96  3.000
 D2Q  H7'   C7'   C6'   118.13  3.000
 D2Q  N8'   C7'   C6'   125.89  3.000
 D2Q  C8A   N8'   C7'   117.87  3.000
 D2Q  N8'   C8A   C4A   121.40  3.000
 D2Q  N8'   C8A   N1'   115.46  3.000
 D2Q  C4A   C8A   N1'   123.13  3.000
 D2Q  H61A  C61   H61   105.48  3.000
 D2Q  H61A  C61   C6'   108.38  3.000
 D2Q  H61   C61   C6'   110.63  3.000
 D2Q  H61A  C61   C1'   109.45  3.000
 D2Q  H61   C61   C1'   108.84  3.000
 D2Q  C6'   C61   C1'   113.72  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
 D2Q  CONST_01  C4'A  C3'   C2'A  C1'      0.00   0.0  0
 D2Q  CONST_02  C4'A  C5'A  C6'A  C1'      0.00   0.0  0
 D2Q  CONST_03  C4'   N3'   C2'   N1'      0.00   0.0  0
 D2Q  CONST_04  C4'   C4A   C8A   N1'      0.00   0.0  0
 D2Q  CONST_05  C5'   C4A   C8A   N1'    180.00   0.0  0
 D2Q  CONST_06  C7'   N8'   C8A   N1'    180.00   0.0  0
 D2Q  CONST_07  C4A   C8A   N1'   C2'      0.00   0.0  0
 D2Q  CONST_08  N8'   C8A   N1'   C2'    180.00   0.0  0
 D2Q  CONST_09  C4A   C4'   N3'   C2'      0.00   0.0  0
 D2Q  CONST_10  C5'A  C6'A  C1'   C2'A     0.00   0.0  0
 D2Q  CONST_11  C5'A  C4'A  C3'   C2'A     0.00   0.0  0
 D2Q  CONST_12  C6'A  C1'   C2'A  C3'      0.00   0.0  0
 D2Q  CONST_13  C6'A  C5'A  C4'A  C3'      0.00   0.0  0
 D2Q  CONST_14  C8A   N1'   C2'   N3'      0.00   0.0  0
 D2Q  CONST_15  C5'   C4A   C4'   N3'    180.00   0.0  0
 D2Q  CONST_16  C8A   C4A   C4'   N3'      0.00   0.0  0
 D2Q  CONST_17  C6'   C5'   C4A   C4'    180.00   0.0  0
 D2Q  CONST_18  N8'   C8A   C4A   C4'    180.00   0.0  0
 D2Q  CONST_19  C7'   C6'   C5'   C4A      0.00   0.0  0
 D2Q  CONST_20  C7'   N8'   C8A   C4A      0.00   0.0  0
 D2Q  CONST_21  N8'   C8A   C4A   C5'      0.00   0.0  0
 D2Q  CONST_22  N8'   C7'   C6'   C5'      0.00   0.0  0
 D2Q  CONST_23  C8A   C4A   C5'   C6'      0.00   0.0  0
 D2Q  CONST_24  C8A   N8'   C7'   C6'      0.00   0.0  0
 D2Q  CONST_25  O5'   C5'A  C6'A  C1'    180.00   0.0  0
 D2Q  CONST_26  N4'   C4'   N3'   C2'    180.00   0.0  0
 D2Q  CONST_27  C8A   N1'   C2'   N2'    180.00   0.0  0
 D2Q  CONST_28  C4'   N3'   C2'   N2'    180.00   0.0  0
 D2Q  CONST_29  C6'A  C1'   C2'A  O2'    180.00   0.0  0
 D2Q  CONST_30  C4'A  C3'   C2'A  O2'    180.00   0.0  0
 D2Q  CONST_31  C61   C1'   C2'A  C3'    180.00   0.0  0
 D2Q  CONST_32  O5'   C5'A  C4'A  C3'    180.00   0.0  0
 D2Q  CONST_33  C51   C5'   C4A   C4'      0.00   0.0  0
 D2Q  CONST_34  C5'   C4A   C4'   N4'      0.00   0.0  0
 D2Q  CONST_35  C8A   C4A   C4'   N4'    180.00   0.0  0
 D2Q  CONST_36  C61   C6'   C5'   C4A    180.00   0.0  0
 D2Q  CONST_37  C61   C1'   C6'A  C5'A   180.00   0.0  0
 D2Q  CONST_38  C8A   C4A   C5'   C51    180.00   0.0  0
 D2Q  CONST_39  C7'   C6'   C5'   C51    180.00   0.0  0
 D2Q  CONST_40  N8'   C7'   C6'   C61    180.00   0.0  0
 D2Q  CONST_41  H3'   C3'   C2'A  C1'    180.00   0.0  0
 D2Q  CONST_42  H6'   C6'A  C1'   C2'A   180.00   0.0  0
 D2Q  CONST_43  H4'   C4'A  C3'   C2'A   180.00   0.0  0
 D2Q  CONST_44  H7'   C7'   C6'   C5'    180.00   0.0  0
 D2Q  CONST_45  HN2'  N2'   C2'   N1'      0.00   0.0  0
 D2Q  CONST_48  HN4A  N4'   C4'   N3'      0.00   0.0  0
 D2Q  Var_01    C5'   C6'   C61   C1'     66.60  30.0  2
 D2Q  Var_02    C6'   C61   C1'   C2'A    60.75  30.0  2
 D2Q  Var_03    C3'   C2'A  O2'   C21      9.50  30.0  2
 D2Q  Var_04    C6'A  C5'A  O5'   C5A    179.11  30.0  2
 D2Q  Var_05    H51   C51   C5'   C4A     85.78  30.0  2
 D2Q  Var_06    C26   C21   O2'   C2'A   174.85  30.0  3
 D2Q  Var_07    H5A   C5A   O5'   C5'A   179.41  30.0  3
 D2Q  Var_08    C44   C45   O47   C1     178.97  30.0  1
 D2Q  Var_09    O2'   C21   C26   C3    -179.64  30.0  2
 D2Q  Var_10    C44   C3    C26   C21    179.02  30.0  2
 D2Q  Var_11    C45   C44   C3    C26   -179.67  30.0  3
 D2Q  Var_12    H1    C1    O47   C45     57.52  30.0  1
 D2Q  Var_13    H2    C2    C1    O47     61.17  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
 D2Q  plan-1  C1'   0.020
 D2Q  plan-1  C2'A  0.020
 D2Q  plan-1  O2'   0.020
 D2Q  plan-1  C3'   0.020
 D2Q  plan-1  C4'A  0.020
 D2Q  plan-1  C5'A  0.020
 D2Q  plan-1  O5'   0.020
 D2Q  plan-1  C6'A  0.020
 D2Q  plan-1  H3'   0.020
 D2Q  plan-1  H4'   0.020
 D2Q  plan-1  H6'   0.020
 D2Q  plan-1  C61   0.020
 D2Q  plan-2  N1'   0.020
 D2Q  plan-2  C2'   0.020
 D2Q  plan-2  N2'   0.020
 D2Q  plan-2  N3'   0.020
 D2Q  plan-2  C4'   0.020
 D2Q  plan-2  N4'   0.020
 D2Q  plan-2  C4A   0.020
 D2Q  plan-2  C5'   0.020
 D2Q  plan-2  C51   0.020
 D2Q  plan-2  C6'   0.020
 D2Q  plan-2  C7'   0.020
 D2Q  plan-2  N8'   0.020
 D2Q  plan-2  C8A   0.020
 D2Q  plan-2  H7'   0.020
 D2Q  plan-2  C61   0.020
 D2Q  plan-3  C2'   0.020
 D2Q  plan-3  N2'   0.020
 D2Q  plan-3  HN2'  0.020
 D2Q  plan-3  HN2A  0.020
 D2Q  plan-4  C4'   0.020
 D2Q  plan-4  N4'   0.020
 D2Q  plan-4  HN4'  0.020
 D2Q  plan-4  HN4A  0.020
 D2Q  plan-5  C44   0.020
 D2Q  plan-5  C45   0.020
 D2Q  plan-5  O46   0.020
 D2Q  plan-5  O47   0.020

