# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Apr 22 02:33:04 2020
#   Inital geometry file: a 145 line input string
#   Ligand name: (S,R)-(furan-2,5-diyldibenzene-4,1-diyl)bis(N-cyclobutylmethanediamine)
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: N[C@@H](NC1CCC1)c2ccc(cc2)c3oc(cc3)c4ccc(cc4)[C@H](N)NC5CCC5
#
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
 D34  D34  (S,R)-(furan-2,5-diyldibenzene-4,1-diyl)bis(N-cyclobutylmethanediamine)  ligand  63  31  .  2022-09-22  2023-02-02
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

data_comp_D34
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
 D34  C7    C  CH1   0   0.012   -5.9936   1.1689   0.3993
 D34  N2    N  NH1   0  -0.594   -6.9869   0.6663  -0.5325
 D34  N1    N  NH2   0  -0.795   -5.7286   2.5960   0.3930
 D34  C8    C  C     0  -0.063   -8.3198   1.1746  -0.3244
 D34  C9    C  C     0  -0.453   -9.4536   0.4924  -1.1069
 D34  C10   C  C     0  -0.455  -10.3270   0.6058   0.1569
 D34  C11   C  C     0  -0.456   -9.0326   0.7668   0.9777
 D34  C1    C  CR6   0  -0.012   -2.3353  -1.1265  -0.0567
 D34  C2    C  CR16  0  -0.289   -2.2871   0.2390   0.2268
 D34  C3    C  CR16  0  -0.287   -3.4547   0.9760   0.3664
 D34  C4    C  CR6   0   0.046   -4.7053   0.3850   0.2200
 D34  C5    C  CR16  0  -0.261   -4.7497  -0.9815  -0.0627
 D34  C6    C  CR16  0  -0.315   -3.5921  -1.7244  -0.1942
 D34  CA    C  CR5   0   0.408   -1.1322  -1.9237  -0.2074
 D34  O1    O  O     0  -0.454    0.0588  -1.3019  -0.0719
 D34  CB    C  CR15  0  -0.373   -0.9181  -3.2452  -0.4690
 D34  CB'   C  CR15  0  -0.371    0.4876  -3.4304  -0.4908
 D34  CA'   C  CR5   0   0.405    1.0437  -2.2102  -0.2416
 D34  C1'   C  CR6   0  -0.011    2.4164  -1.7498  -0.1441
 D34  C2'   C  CR16  0  -0.290    2.7321  -0.3966  -0.0036
 D34  C3'   C  CR16  0  -0.281    4.0536   0.0168   0.0739
 D34  C4'   C  CR6   0   0.109    5.0975  -0.9008   0.0167
 D34  C5'   C  CR16  0  -0.288    4.7804  -2.2502  -0.1184
 D34  C6'   C  CR16  0  -0.312    3.4664  -2.6717  -0.1994
 D34  C7'   C  CH1   0  -0.022    6.5414  -0.4708   0.1527
 D34  N2'   N  NH1   0  -0.609    6.7377   0.8029  -0.5219
 D34  N1'   N  NH2   0  -0.781    6.8868  -0.4449   1.5599
 D34  C8'   C  C     0  -0.056    8.1193   1.2054  -0.6523
 D34  C9'   C  C     0  -0.460    8.3833   2.4670  -1.4885
 D34  CAX   C  C     0  -0.453    9.4869   2.8482  -0.4839
 D34  CBX   C  C     0  -0.461    8.8117   1.9094   0.5324
 D34  H77   H  HCH1  0   0.253   -6.3755   0.9366   1.4009
 D34  HN2   H  HNH1  0   0.338   -6.6885   0.8555  -1.4845
 D34  HN1   H  HNH2  0   0.341   -5.4720   2.9008  -0.5397
 D34  HN2A  H  HNH2  0   0.357   -6.5683   3.1040   0.6400
 D34  H8    H  H     0   0.197   -8.4021   2.2649  -0.4522
 D34  H91   H  H     0   0.229   -9.8009   0.9658  -2.0256
 D34  H92   H  H     0   0.222   -9.1928  -0.5468  -1.3158
 D34  H01   H  H     0   0.227  -10.9267   1.5166   0.1577
 D34  H02   H  H     0   0.231  -10.9768  -0.2345   0.3999
 D34  H11   H  H     0   0.224   -8.6633  -0.2004   1.3264
 D34  H12   H  H     0   0.231   -9.0308   1.4702   1.8112
 D34  H3    H  HCR6  0   0.251   -3.3852   2.0310   0.5931
 D34  H5    H  HCR6  0   0.250   -5.7085  -1.4661  -0.1886
 D34  H6    H  HCR6  0   0.246   -3.6718  -2.7829  -0.4081
 D34  HB    H  HCR5  0   0.266   -1.6687  -4.0018  -0.6295
 D34  HB'   H  HCR5  0   0.266    1.0122  -4.3536  -0.6779
 D34  H2'   H  HCR6  0   0.255    1.9494   0.3489   0.0392
 D34  H3'   H  HCR6  0   0.253    4.2689   1.0732   0.1710
 D34  H5'   H  HCR6  0   0.253    5.5753  -2.9852  -0.1625
 D34  H6'   H  HCR6  0   0.249    3.2583  -3.7289  -0.3044
 D34  H7B   H  HCH1  0   0.217    7.1690  -1.2588  -0.2940
 D34  HN2'  H  HNH1  0   0.348    6.3372   0.7412  -1.4521
 D34  HN'1  H  HNH2  0   0.359    7.8824  -0.3044   1.6775
 D34  HN'2  H  HNH2  0   0.339    6.4305   0.3433   2.0058
 D34  H8'   H  H     0   0.201    8.7614   0.3850  -1.0125
 D34  H9'1  H  H     0   0.232    8.6495   2.3403  -2.5383
 D34  H9'2  H  H     0   0.225    7.5345   3.1503  -1.4161
 D34  H0'1  H  H     0   0.227   10.4640   2.4763  -0.7944
 D34  H0'2  H  H     0   0.232    9.5856   3.8994  -0.2154
 D34  H1'1  H  H     0   0.224    8.0777   2.4420   1.1405
 D34  H1'2  H  H     0   0.228    9.4520   1.3157   1.1862
 D34  H2    H  HCR6  0   0.252   -1.3376   0.7444   0.3454

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
 D34  C7   N2    single    1.452  0.020  1.452
 D34  C7   N1    single    1.451  0.020  1.451
 D34  C7   C4    single    1.519  0.020  1.519
 D34  C7   H77   single    0.970  0.020  1.090
 D34  N2   C8    single    1.442  0.020  1.442
 D34  N2   HN2   single    0.890  0.020  1.040
 D34  N1   HN1   single    0.890  0.020  1.040
 D34  N1   HN2A  single    0.890  0.020  1.040
 D34  C8   C9    single    1.537  0.020  1.537
 D34  C8   C11   single    1.539  0.020  1.539
 D34  C8   H8    single    0.970  0.020  1.090
 D34  C9   C10   single    1.540  0.020  1.540
 D34  C9   H91   single    0.970  0.020  1.090
 D34  C9   H92   single    0.970  0.020  1.090
 D34  C10  C11   single    1.541  0.020  1.541
 D34  C10  H01   single    0.970  0.020  1.090
 D34  C10  H02   single    0.970  0.020  1.090
 D34  C11  H11   single    0.970  0.020  1.090
 D34  C11  H12   single    0.970  0.020  1.090
 D34  C1   C2    aromatic  1.395  0.020  1.395
 D34  C1   C6    aromatic  1.398  0.020  1.398
 D34  C1   CA    single    1.451  0.020  1.451
 D34  C2   C3    aromatic  1.388  0.020  1.388
 D34  C2   H2    single    0.930  0.020  1.080
 D34  C3   C4    aromatic  1.391  0.020  1.391
 D34  C3   H3    single    0.930  0.020  1.080
 D34  C4   C5    aromatic  1.396  0.020  1.396
 D34  C5   C6    aromatic  1.382  0.020  1.382
 D34  C5   H5    single    0.930  0.020  1.080
 D34  C6   H6    single    0.930  0.020  1.080
 D34  CA   O1    aromatic  1.350  0.020  1.350
 D34  CA   CB    aromatic  1.364  0.020  1.364
 D34  O1   CA'   aromatic  1.351  0.020  1.351
 D34  CB   CB'   aromatic  1.418  0.020  1.418
 D34  CB   HB    single    0.930  0.020  1.080
 D34  CB'  CA'   aromatic  1.364  0.020  1.364
 D34  CB'  HB'   single    0.930  0.020  1.080
 D34  CA'  C1'   single    1.451  0.020  1.451
 D34  C1'  C2'   aromatic  1.397  0.020  1.397
 D34  C1'  C6'   aromatic  1.398  0.020  1.398
 D34  C2'  C3'   aromatic  1.387  0.020  1.387
 D34  C2'  H2'   single    0.930  0.020  1.080
 D34  C3'  C4'   aromatic  1.391  0.020  1.391
 D34  C3'  H3'   single    0.930  0.020  1.080
 D34  C4'  C5'   aromatic  1.393  0.020  1.393
 D34  C4'  C7'   single    1.513  0.020  1.513
 D34  C5'  C6'   aromatic  1.382  0.020  1.382
 D34  C5'  H5'   single    0.930  0.020  1.080
 D34  C6'  H6'   single    0.930  0.020  1.080
 D34  C7'  N2'   single    1.455  0.020  1.455
 D34  C7'  N1'   single    1.449  0.020  1.449
 D34  C7'  H7B   single    0.970  0.020  1.090
 D34  N2'  C8'   single    1.445  0.020  1.445
 D34  N2'  HN2'  single    0.890  0.020  1.040
 D34  N1'  HN'1  single    0.890  0.020  1.040
 D34  N1'  HN'2  single    0.890  0.020  1.040
 D34  C8'  C9'   single    1.536  0.020  1.536
 D34  C8'  CBX   single    1.542  0.020  1.542
 D34  C8'  H8'   single    0.970  0.020  1.090
 D34  C9'  CAX   single    1.540  0.020  1.540
 D34  C9'  H9'1  single    0.970  0.020  1.090
 D34  C9'  H9'2  single    0.970  0.020  1.090
 D34  CAX  CBX   single    1.540  0.020  1.540
 D34  CAX  H0'1  single    0.970  0.020  1.090
 D34  CAX  H0'2  single    0.970  0.020  1.090
 D34  CBX  H1'1  single    0.970  0.020  1.090
 D34  CBX  H1'2  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
 D34  H77   C7   C4    107.09  3.000
 D34  H77   C7   N1    106.01  3.000
 D34  C4    C7   N1    110.62  3.000
 D34  H77   C7   N2    105.94  3.000
 D34  C4    C7   N2    109.02  3.000
 D34  N1    C7   N2    117.55  3.000
 D34  HN2   N2   C8    109.95  3.000
 D34  HN2   N2   C7    109.64  3.000
 D34  C8    N2   C7    114.70  3.000
 D34  HN2A  N1   HN1   106.47  3.000
 D34  HN2A  N1   C7    109.94  3.000
 D34  HN1   N1   C7    110.23  3.000
 D34  H8    C8   C11   109.02  3.000
 D34  H8    C8   C9    108.98  3.000
 D34  C11   C8   C9     88.36  3.000
 D34  H8    C8   N2    113.68  3.000
 D34  C11   C8   N2    117.18  3.000
 D34  C9    C8   N2    116.87  3.000
 D34  H92   C9   H91   109.16  3.000
 D34  H92   C9   C10   111.26  3.000
 D34  H91   C9   C10   118.61  3.000
 D34  H92   C9   C8    110.10  3.000
 D34  H91   C9   C8    118.11  3.000
 D34  C10   C9   C8     88.16  3.000
 D34  H02   C10  H01   108.42  3.000
 D34  H02   C10  C11   117.56  3.000
 D34  H01   C10  C11   111.97  3.000
 D34  H02   C10  C9    117.67  3.000
 D34  H01   C10  C9    111.96  3.000
 D34  C11   C10  C9     88.19  3.000
 D34  H12   C11  H11   109.06  3.000
 D34  H12   C11  C10   118.41  3.000
 D34  H11   C11  C10   111.18  3.000
 D34  H12   C11  C8    118.35  3.000
 D34  H11   C11  C8    110.36  3.000
 D34  C10   C11  C8     88.06  3.000
 D34  CA    C1   C6    120.00  3.000
 D34  CA    C1   C2    122.01  3.000
 D34  C6    C1   C2    117.99  3.000
 D34  H2    C2   C3    118.63  3.000
 D34  H2    C2   C1    120.63  3.000
 D34  C3    C2   C1    120.74  3.000
 D34  H3    C3   C4    119.63  3.000
 D34  H3    C3   C2    119.03  3.000
 D34  C4    C3   C2    121.35  3.000
 D34  C5    C4   C3    117.76  3.000
 D34  C5    C4   C7    120.14  3.000
 D34  C3    C4   C7    122.07  3.000
 D34  H5    C5   C6    119.39  3.000
 D34  H5    C5   C4    119.36  3.000
 D34  C6    C5   C4    121.25  3.000
 D34  H6    C6   C5    118.86  3.000
 D34  H6    C6   C1    120.23  3.000
 D34  C5    C6   C1    120.91  3.000
 D34  CB    CA   O1    109.08  3.000
 D34  CB    CA   C1    133.02  3.000
 D34  O1    CA   C1    117.90  3.000
 D34  CA'   O1   CA    108.72  3.000
 D34  HB    CB   CB'   126.61  3.000
 D34  HB    CB   CA    126.82  3.000
 D34  CB'   CB   CA    106.56  3.000
 D34  HB'   CB'  CA'   126.82  3.000
 D34  HB'   CB'  CB    126.64  3.000
 D34  CA'   CB'  CB    106.53  3.000
 D34  C1'   CA'  CB'   132.99  3.000
 D34  C1'   CA'  O1    117.90  3.000
 D34  CB'   CA'  O1    109.11  3.000
 D34  C6'   C1'  C2'   118.23  3.000
 D34  C6'   C1'  CA'   119.90  3.000
 D34  C2'   C1'  CA'   121.87  3.000
 D34  H2'   C2'  C3'   118.80  3.000
 D34  H2'   C2'  C1'   120.54  3.000
 D34  C3'   C2'  C1'   120.66  3.000
 D34  H3'   C3'  C4'   119.88  3.000
 D34  H3'   C3'  C2'   119.04  3.000
 D34  C4'   C3'  C2'   121.07  3.000
 D34  C7'   C4'  C5'   120.10  3.000
 D34  C7'   C4'  C3'   121.67  3.000
 D34  C5'   C4'  C3'   118.18  3.000
 D34  H5'   C5'  C6'   119.22  3.000
 D34  H5'   C5'  C4'   119.62  3.000
 D34  C6'   C5'  C4'   121.17  3.000
 D34  H6'   C6'  C5'   119.09  3.000
 D34  H6'   C6'  C1'   120.22  3.000
 D34  C5'   C6'  C1'   120.69  3.000
 D34  H7B   C7'  N1'   105.70  3.000
 D34  H7B   C7'  N2'   111.18  3.000
 D34  N1'   C7'  N2'   113.74  3.000
 D34  H7B   C7'  C4'   107.69  3.000
 D34  N1'   C7'  C4'   108.66  3.000
 D34  N2'   C7'  C4'   109.64  3.000
 D34  HN2'  N2'  C8'   108.16  3.000
 D34  HN2'  N2'  C7'   108.58  3.000
 D34  C8'   N2'  C7'   114.51  3.000
 D34  HN'2  N1'  HN'1  106.47  3.000
 D34  HN'2  N1'  C7'   109.49  3.000
 D34  HN'1  N1'  C7'   110.46  3.000
 D34  H8'   C8'  CBX   109.22  3.000
 D34  H8'   C8'  C9'   109.47  3.000
 D34  CBX   C8'  C9'    88.06  3.000
 D34  H8'   C8'  N2'   112.28  3.000
 D34  CBX   C8'  N2'   119.15  3.000
 D34  C9'   C8'  N2'   116.24  3.000
 D34  H9'2  C9'  H9'1  109.04  3.000
 D34  H9'2  C9'  CAX   111.03  3.000
 D34  H9'1  C9'  CAX   118.80  3.000
 D34  H9'2  C9'  C8'   110.14  3.000
 D34  H9'1  C9'  C8'   118.07  3.000
 D34  CAX   C9'  C8'    88.36  3.000
 D34  H0'2  CAX  H0'1  108.54  3.000
 D34  H0'2  CAX  CBX   117.73  3.000
 D34  H0'1  CAX  CBX   111.89  3.000
 D34  H0'2  CAX  C9'   117.68  3.000
 D34  H0'1  CAX  C9'   111.83  3.000
 D34  CBX   CAX  C9'    88.02  3.000
 D34  H1'2  CBX  H1'1  109.05  3.000
 D34  H1'2  CBX  CAX   118.04  3.000
 D34  H1'1  CBX  CAX   111.41  3.000
 D34  H1'2  CBX  C8'   118.39  3.000
 D34  H1'1  CBX  C8'   110.41  3.000
 D34  CAX   CBX  C8'    88.17  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
 D34  CONST_01  C4   C3   C2   C1     0.00   0.0  0
 D34  CONST_02  C4   C5   C6   C1     0.00   0.0  0
 D34  CONST_03  CA'  O1   CA   C1   180.00   0.0  0
 D34  CONST_04  CB'  CB   CA   C1   180.00   0.0  0
 D34  CONST_05  C5   C6   C1   C2     0.00   0.0  0
 D34  CONST_06  O1   CA   C1   C2     0.00   0.0  0
 D34  CONST_07  CB   CA   C1   C2   180.00   0.0  0
 D34  CONST_08  C5   C4   C3   C2     0.00   0.0  0
 D34  CONST_09  C6   C1   C2   C3     0.00   0.0  0
 D34  CONST_10  CA   C1   C2   C3   180.00   0.0  0
 D34  CONST_11  C6   C5   C4   C3     0.00   0.0  0
 D34  CONST_12  CA   C1   C6   C5   180.00   0.0  0
 D34  CONST_13  O1   CA   C1   C6   180.00   0.0  0
 D34  CONST_14  CB   CA   C1   C6     0.00   0.0  0
 D34  CONST_15  CB'  CA'  O1   CA     0.00   0.0  0
 D34  CONST_16  C1'  CA'  O1   CA   180.00   0.0  0
 D34  CONST_17  CA'  CB'  CB   CA     0.00   0.0  0
 D34  CONST_18  CB'  CB   CA   O1     0.00   0.0  0
 D34  CONST_19  CB   CB'  CA'  O1     0.00   0.0  0
 D34  CONST_20  C2'  C1'  CA'  O1     0.00   0.0  0
 D34  CONST_21  C6'  C1'  CA'  O1   180.00   0.0  0
 D34  CONST_22  CA'  O1   CA   CB     0.00   0.0  0
 D34  CONST_23  C1'  CA'  CB'  CB   180.00   0.0  0
 D34  CONST_24  C2'  C1'  CA'  CB'  180.00   0.0  0
 D34  CONST_25  C6'  C1'  CA'  CB'    0.00   0.0  0
 D34  CONST_26  C3'  C2'  C1'  CA'  180.00   0.0  0
 D34  CONST_27  C5'  C6'  C1'  CA'  180.00   0.0  0
 D34  CONST_28  C4'  C3'  C2'  C1'    0.00   0.0  0
 D34  CONST_29  C4'  C5'  C6'  C1'    0.00   0.0  0
 D34  CONST_30  C5'  C6'  C1'  C2'    0.00   0.0  0
 D34  CONST_31  C5'  C4'  C3'  C2'    0.00   0.0  0
 D34  CONST_32  C6'  C1'  C2'  C3'    0.00   0.0  0
 D34  CONST_33  C6'  C5'  C4'  C3'    0.00   0.0  0
 D34  CONST_34  C2   C3   C4   C7   180.00   0.0  0
 D34  CONST_35  C6   C5   C4   C7   180.00   0.0  0
 D34  CONST_36  C7'  C4'  C3'  C2'  180.00   0.0  0
 D34  CONST_37  C7'  C4'  C5'  C6'  180.00   0.0  0
 D34  CONST_38  H3   C3   C2   C1   180.00   0.0  0
 D34  CONST_39  H5   C5   C6   C1   180.00   0.0  0
 D34  CONST_40  HB   CB   CA   C1     0.00   0.0  0
 D34  CONST_41  H6   C6   C1   C2   180.00   0.0  0
 D34  CONST_42  H2   C2   C3   C4   180.00   0.0  0
 D34  CONST_43  HB'  CB'  CB   CA   180.00   0.0  0
 D34  CONST_44  H2'  C2'  C1'  CA'    0.00   0.0  0
 D34  CONST_45  H6'  C6'  C1'  CA'    0.00   0.0  0
 D34  CONST_46  H3'  C3'  C2'  C1'  180.00   0.0  0
 D34  CONST_47  H5'  C5'  C6'  C1'  180.00   0.0  0
 D34  Var_01    C11  C10  C9   C8   -20.13  30.0  1
 D34  Var_02    CBX  CAX  C9'  C8'  -20.40  30.0  1

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
 D34  chir_01  C7   N2   N1   C4   positiv
 D34  chir_02  C8   N2   C9   C11  negativ
 D34  chir_03  C7'  C4'  N2'  N1'  negativ
 D34  chir_04  C8'  N2'  C9'  CBX  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
 D34  plan-1  C1   0.020
 D34  plan-1  CA   0.020
 D34  plan-1  O1   0.020
 D34  plan-1  CB   0.020
 D34  plan-1  CB'  0.020
 D34  plan-1  CA'  0.020
 D34  plan-1  C1'  0.020
 D34  plan-1  HB   0.020
 D34  plan-1  HB'  0.020
 D34  plan-2  C7   0.020
 D34  plan-2  C1   0.020
 D34  plan-2  C2   0.020
 D34  plan-2  C3   0.020
 D34  plan-2  C4   0.020
 D34  plan-2  C5   0.020
 D34  plan-2  C6   0.020
 D34  plan-2  CA   0.020
 D34  plan-2  H3   0.020
 D34  plan-2  H5   0.020
 D34  plan-2  H6   0.020
 D34  plan-2  H2   0.020
 D34  plan-3  CA'  0.020
 D34  plan-3  C1'  0.020
 D34  plan-3  C2'  0.020
 D34  plan-3  C3'  0.020
 D34  plan-3  C4'  0.020
 D34  plan-3  C5'  0.020
 D34  plan-3  C6'  0.020
 D34  plan-3  C7'  0.020
 D34  plan-3  H2'  0.020
 D34  plan-3  H3'  0.020
 D34  plan-3  H5'  0.020
 D34  plan-3  H6'  0.020

