# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Apr 22 00:19:34 2020
#   Inital geometry file: a 169 line input string
#   Ligand name: (S,R)-(furan-2,5-diyldibenzene-4,1-diyl)bis(N-cyclohexylmethanediamine)
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: N[C@@H](NC1CCCCC1)c2ccc(cc2)c3oc(cc3)c4ccc(cc4)[C@H](N)NC5CCCCC5
#
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
 D35  D35  (S,R)-(furan-2,5-diyldibenzene-4,1-diyl)bis(N-cyclohexylmethanediamine)  ligand  75  35  .  2021-08-08  2021-08-08  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_D35
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
 D35  C7    C  CH1   0   0.016   -5.8578   1.0160   0.4451
 D35  N2    N  NH1   0  -0.613   -6.9834   0.5068  -0.3157
 D35  N1    N  NH2   0  -0.792   -5.5885   2.4418   0.3694
 D35  C8    C  CH1   0  -0.027   -8.3027   0.9916   0.0622
 D35  C9    C  CH2   0  -0.449   -9.3048   0.5837  -1.0147
 D35  C10   C  CH2   0  -0.435  -10.7235   1.0201  -0.6663
 D35  C11   C  CH2   0  -0.428  -11.1529   0.4784   0.6926
 D35  C12   C  CH2   0  -0.433  -10.1535   0.8687   1.7752
 D35  C13   C  CH2   0  -0.437   -8.7373   0.4299   1.4145
 D35  C1    C  CR6   0  -0.011   -2.2803  -1.2547  -0.5172
 D35  C2    C  CR16  0  -0.290   -2.1925   0.0494  -0.0258
 D35  C3    C  CR16  0  -0.278   -3.3374   0.7746   0.2666
 D35  C4    C  CR6   0   0.042   -4.6070   0.2321   0.0826
 D35  C5    C  CR16  0  -0.270   -4.6903  -1.0740  -0.4003
 D35  C6    C  CR16  0  -0.313   -3.5527  -1.8034  -0.6960
 D35  CA    C  CR5   0   0.406   -1.1001  -2.0331  -0.8444
 D35  O1    O  O     0  -0.453    0.1070  -1.5088  -0.5413
 D35  CB    C  CR15  0  -0.372   -0.9223  -3.2492  -1.4360
 D35  CB'   C  CR15  0  -0.372    0.4771  -3.4702  -1.4925
 D35  CA'   C  CR5   0   0.406    1.0664  -2.3755  -0.9317
 D35  C1'   C  CR6   0  -0.014    2.4501  -2.0118  -0.6882
 D35  C2'   C  CR16  0  -0.289    2.7941  -0.8722   0.0461
 D35  C3'   C  CR16  0  -0.282    4.1226  -0.5531   0.2715
 D35  C4'   C  CR6   0   0.082    5.1494  -1.3506  -0.2296
 D35  C5'   C  CR16  0  -0.294    4.8046  -2.4814  -0.9641
 D35  C6'   C  CR16  0  -0.311    3.4796  -2.8108  -1.1917
 D35  C7'   C  CH1   0  -0.006    6.6050  -1.0406   0.0639
 D35  N2'   N  NH1   0  -0.624    6.8376   0.3774  -0.0975
 D35  N1'   N  NH2   0  -0.763    7.0145  -1.4454   1.3978
 D35  C8'   C  CH1   0  -0.013    8.2386   0.7923  -0.1294
 D35  C9'   C  CH2   0  -0.463    8.4193   1.9016  -1.1651
 D35  CAX   C  CH2   0  -0.433    9.8588   2.4015  -1.2208
 D35  CBX   C  CH2   0  -0.429   10.3454   2.8606   0.1492
 D35  CCX   C  CH2   0  -0.439   10.1688   1.7570   1.1860
 D35  CDX   C  CH2   0  -0.419    8.7226   1.2740   1.2377
 D35  H77   H  HCH1  0   0.251   -6.0679   0.8074   1.4996
 D35  HN2   H  HNH1  0   0.335   -6.8279   0.6980  -1.3006
 D35  HN1   H  HNH2  0   0.340   -5.4620   2.7239  -0.5963
 D35  HN2A  H  HNH2  0   0.356   -6.3787   2.9655   0.7233
 D35  H8    H  HCH1  0   0.176   -8.3331   2.0938   0.1300
 D35  H91   H  HCH2  0   0.228   -9.0056   1.0128  -1.9761
 D35  H92   H  HCH2  0   0.213   -9.2685  -0.5052  -1.1315
 D35  H01   H  HCH2  0   0.210  -10.7739   2.1144  -0.6508
 D35  H02   H  HCH2  0   0.229  -11.4149   0.6898  -1.4450
 D35  H11   H  HCH2  0   0.226  -12.1509   0.8429   0.9480
 D35  H12   H  HCH2  0   0.208  -11.2239  -0.6136   0.6427
 D35  H21   H  HCH2  0   0.210  -10.1753   1.9552   1.9132
 D35  H22   H  HCH2  0   0.228  -10.4431   0.4320   2.7339
 D35  H31   H  HCH2  0   0.210   -8.6851  -0.6636   1.3660
 D35  H32   H  HCH2  0   0.231   -8.0487   0.7412   2.2045
 D35  H3    H  HCR6  0   0.250   -3.2393   1.7845   0.6407
 D35  H5    H  HCR6  0   0.251   -5.6623  -1.5236  -0.5497
 D35  H6    H  HCR6  0   0.245   -3.6631  -2.8149  -1.0667
 D35  HB    H  HCR5  0   0.265   -1.6933  -3.9127  -1.7929
 D35  HB'   H  HCR5  0   0.266    0.9755  -4.3367  -1.8956
 D35  H2'   H  HCR6  0   0.253    2.0248  -0.2278   0.4511
 D35  H3'   H  HCR6  0   0.254    4.3641   0.3359   0.8410
 D35  H5'   H  HCR6  0   0.253    5.5847  -3.1143  -1.3714
 D35  H6'   H  HCR6  0   0.249    3.2484  -3.6931  -1.7750
 D35  H7B   H  HCH1  0   0.211    7.2174  -1.6380  -0.6326
 D35  HN2'  H  HNH1  0   0.352    6.3829   0.6738  -0.9519
 D35  HN'1  H  HNH2  0   0.340    6.4293  -0.9823   2.0845
 D35  HN'2  H  HNH2  0   0.348    6.8623  -2.4406   1.5105
 D35  H8'   H  HCH1  0   0.186    8.8764  -0.0543  -0.4364
 D35  H9'1  H  HCH2  0   0.229    8.1117   1.5382  -2.1508
 D35  H9'2  H  HCH2  0   0.214    7.7494   2.7326  -0.9132
 D35  H0'1  H  HCH2  0   0.210   10.5048   1.5940  -1.5821
 D35  H0'2  H  HCH2  0   0.228    9.9423   3.2129  -1.9476
 D35  H1'1  H  HCH2  0   0.225   11.3915   3.1720   0.0945
 D35  H1'2  H  HCH2  0   0.208    9.7740   3.7420   0.4606
 D35  H2'1  H  HCH2  0   0.207   10.8273   0.9170   0.9371
 D35  H2'2  H  HCH2  0   0.225   10.4806   2.1077   2.1729
 D35  H3'1  H  HCH2  0   0.197    8.0739   2.0944   1.5666
 D35  H3'2  H  HCH2  0   0.232    8.6119   0.4694   1.9649
 D35  H2    H  HCR6  0   0.251   -1.2284   0.5159   0.1296

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
 D35  C7   N2    single    1.451  0.020  1.451
 D35  C7   N1    single    1.453  0.020  1.453
 D35  C7   C4    single    1.520  0.020  1.520
 D35  C7   H77   single    0.970  0.020  1.090
 D35  N2   C8    single    1.455  0.020  1.455
 D35  N2   HN2   single    0.890  0.020  1.040
 D35  N1   HN1   single    0.890  0.020  1.040
 D35  N1   HN2A  single    0.890  0.020  1.040
 D35  C8   C9    single    1.527  0.020  1.527
 D35  C8   C13   single    1.527  0.020  1.527
 D35  C8   H8    single    0.970  0.020  1.090
 D35  C9   C10   single    1.525  0.020  1.525
 D35  C9   H91   single    0.970  0.020  1.090
 D35  C9   H92   single    0.970  0.020  1.090
 D35  C10  C11   single    1.525  0.020  1.525
 D35  C10  H01   single    0.970  0.020  1.090
 D35  C10  H02   single    0.970  0.020  1.090
 D35  C11  C12   single    1.524  0.020  1.524
 D35  C11  H11   single    0.970  0.020  1.090
 D35  C11  H12   single    0.970  0.020  1.090
 D35  C12  C13   single    1.526  0.020  1.526
 D35  C12  H21   single    0.970  0.020  1.090
 D35  C12  H22   single    0.970  0.020  1.090
 D35  C13  H31   single    0.970  0.020  1.090
 D35  C13  H32   single    0.970  0.020  1.090
 D35  C1   C2    aromatic  1.396  0.020  1.396
 D35  C1   C6    aromatic  1.397  0.020  1.397
 D35  C1   CA    single    1.451  0.020  1.451
 D35  C2   C3    aromatic  1.386  0.020  1.386
 D35  C2   H2    single    0.930  0.020  1.080
 D35  C3   C4    aromatic  1.393  0.020  1.393
 D35  C3   H3    single    0.930  0.020  1.080
 D35  C4   C5    aromatic  1.395  0.020  1.395
 D35  C5   C6    aromatic  1.383  0.020  1.383
 D35  C5   H5    single    0.930  0.020  1.080
 D35  C6   H6    single    0.930  0.020  1.080
 D35  CA   O1    aromatic  1.351  0.020  1.351
 D35  CA   CB    aromatic  1.364  0.020  1.364
 D35  O1   CA'   aromatic  1.351  0.020  1.351
 D35  CB   CB'   aromatic  1.418  0.020  1.418
 D35  CB   HB    single    0.930  0.020  1.080
 D35  CB'  CA'   aromatic  1.364  0.020  1.364
 D35  CB'  HB'   single    0.930  0.020  1.080
 D35  CA'  C1'   single    1.451  0.020  1.451
 D35  C1'  C2'   aromatic  1.399  0.020  1.399
 D35  C1'  C6'   aromatic  1.397  0.020  1.397
 D35  C2'  C3'   aromatic  1.385  0.020  1.385
 D35  C2'  H2'   single    0.930  0.020  1.080
 D35  C3'  C4'   aromatic  1.393  0.020  1.393
 D35  C3'  H3'   single    0.930  0.020  1.080
 D35  C4'  C5'   aromatic  1.392  0.020  1.392
 D35  C4'  C7'   single    1.517  0.020  1.517
 D35  C5'  C6'   aromatic  1.384  0.020  1.384
 D35  C5'  H5'   single    0.930  0.020  1.080
 D35  C6'  H6'   single    0.930  0.020  1.080
 D35  C7'  N2'   single    1.446  0.020  1.446
 D35  C7'  N1'   single    1.453  0.020  1.453
 D35  C7'  H7B   single    0.970  0.020  1.090
 D35  N2'  C8'   single    1.461  0.020  1.461
 D35  N2'  HN2'  single    0.890  0.020  1.040
 D35  N1'  HN'1  single    0.890  0.020  1.040
 D35  N1'  HN'2  single    0.890  0.020  1.040
 D35  C8'  C9'   single    1.528  0.020  1.528
 D35  C8'  CDX   single    1.528  0.020  1.528
 D35  C8'  H8'   single    0.970  0.020  1.090
 D35  C9'  CAX   single    1.525  0.020  1.525
 D35  C9'  H9'1  single    0.970  0.020  1.090
 D35  C9'  H9'2  single    0.970  0.020  1.090
 D35  CAX  CBX   single    1.525  0.020  1.525
 D35  CAX  H0'1  single    0.970  0.020  1.090
 D35  CAX  H0'2  single    0.970  0.020  1.090
 D35  CBX  CCX   single    1.524  0.020  1.524
 D35  CBX  H1'1  single    0.970  0.020  1.090
 D35  CBX  H1'2  single    0.970  0.020  1.090
 D35  CCX  CDX   single    1.526  0.020  1.526
 D35  CCX  H2'1  single    0.970  0.020  1.090
 D35  CCX  H2'2  single    0.970  0.020  1.090
 D35  CDX  H3'1  single    0.970  0.020  1.090
 D35  CDX  H3'2  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
 D35  H77   C7   C4    106.80  3.000
 D35  H77   C7   N1    105.82  3.000
 D35  C4    C7   N1    109.95  3.000
 D35  H77   C7   N2    106.81  3.000
 D35  C4    C7   N2    109.41  3.000
 D35  N1    C7   N2    117.44  3.000
 D35  HN2   N2   C8    109.15  3.000
 D35  HN2   N2   C7    108.89  3.000
 D35  C8    N2   C7    116.75  3.000
 D35  HN2A  N1   HN1   106.65  3.000
 D35  HN2A  N1   C7    110.17  3.000
 D35  HN1   N1   C7    110.23  3.000
 D35  H8    C8   C13   107.75  3.000
 D35  H8    C8   C9    106.97  3.000
 D35  C13   C8   C9    109.85  3.000
 D35  H8    C8   N2    111.91  3.000
 D35  C13   C8   N2    111.42  3.000
 D35  C9    C8   N2    108.83  3.000
 D35  H92   C9   H91   106.68  3.000
 D35  H92   C9   C10   109.85  3.000
 D35  H91   C9   C10   110.05  3.000
 D35  H92   C9   C8    108.60  3.000
 D35  H91   C9   C8    109.60  3.000
 D35  C10   C9   C8    111.91  3.000
 D35  H02   C10  H01   106.44  3.000
 D35  H02   C10  C11   110.46  3.000
 D35  H01   C10  C11   109.23  3.000
 D35  H02   C10  C9    109.84  3.000
 D35  H01   C10  C9    109.39  3.000
 D35  C11   C10  C9    111.35  3.000
 D35  H12   C11  H11   106.50  3.000
 D35  H12   C11  C12   109.27  3.000
 D35  H11   C11  C12   110.33  3.000
 D35  H12   C11  C10   109.38  3.000
 D35  H11   C11  C10   110.31  3.000
 D35  C12   C11  C10   110.94  3.000
 D35  H22   C12  H21   106.30  3.000
 D35  H22   C12  C13   109.79  3.000
 D35  H21   C12  C13   109.48  3.000
 D35  H22   C12  C11   110.31  3.000
 D35  H21   C12  C11   109.29  3.000
 D35  C13   C12  C11   111.53  3.000
 D35  H32   C13  H31   106.63  3.000
 D35  H32   C13  C12   109.38  3.000
 D35  H31   C13  C12   109.97  3.000
 D35  H32   C13  C8    110.84  3.000
 D35  H31   C13  C8    108.31  3.000
 D35  C12   C13  C8    111.57  3.000
 D35  CA    C1   C6    120.08  3.000
 D35  CA    C1   C2    121.95  3.000
 D35  C6    C1   C2    117.97  3.000
 D35  H2    C2   C3    118.68  3.000
 D35  H2    C2   C1    120.61  3.000
 D35  C3    C2   C1    120.71  3.000
 D35  H3    C3   C4    119.48  3.000
 D35  H3    C3   C2    119.11  3.000
 D35  C4    C3   C2    121.41  3.000
 D35  C5    C4   C3    117.70  3.000
 D35  C5    C4   C7    121.08  3.000
 D35  C3    C4   C7    121.18  3.000
 D35  H5    C5   C6    119.37  3.000
 D35  H5    C5   C4    119.39  3.000
 D35  C6    C5   C4    121.24  3.000
 D35  H6    C6   C5    118.80  3.000
 D35  H6    C6   C1    120.23  3.000
 D35  C5    C6   C1    120.97  3.000
 D35  CB    CA   O1    109.08  3.000
 D35  CB    CA   C1    133.01  3.000
 D35  O1    CA   C1    117.91  3.000
 D35  CA'   O1   CA    108.72  3.000
 D35  HB    CB   CB'   126.64  3.000
 D35  HB    CB   CA    126.81  3.000
 D35  CB'   CB   CA    106.55  3.000
 D35  HB'   CB'  CA'   126.82  3.000
 D35  HB'   CB'  CB    126.62  3.000
 D35  CA'   CB'  CB    106.56  3.000
 D35  C1'   CA'  CB'   133.01  3.000
 D35  C1'   CA'  O1    117.90  3.000
 D35  CB'   CA'  O1    109.09  3.000
 D35  C6'   C1'  C2'   118.29  3.000
 D35  C6'   C1'  CA'   119.92  3.000
 D35  C2'   C1'  CA'   121.79  3.000
 D35  H2'   C2'  C3'   118.94  3.000
 D35  H2'   C2'  C1'   120.45  3.000
 D35  C3'   C2'  C1'   120.61  3.000
 D35  H3'   C3'  C4'   119.65  3.000
 D35  H3'   C3'  C2'   119.25  3.000
 D35  C4'   C3'  C2'   121.10  3.000
 D35  C7'   C4'  C5'   120.39  3.000
 D35  C7'   C4'  C3'   121.37  3.000
 D35  C5'   C4'  C3'   118.18  3.000
 D35  H5'   C5'  C6'   119.22  3.000
 D35  H5'   C5'  C4'   119.63  3.000
 D35  C6'   C5'  C4'   121.15  3.000
 D35  H6'   C6'  C5'   119.14  3.000
 D35  H6'   C6'  C1'   120.19  3.000
 D35  C5'   C6'  C1'   120.67  3.000
 D35  H7B   C7'  N1'   105.80  3.000
 D35  H7B   C7'  N2'   111.80  3.000
 D35  N1'   C7'  N2'   109.29  3.000
 D35  H7B   C7'  C4'   107.45  3.000
 D35  N1'   C7'  C4'   113.03  3.000
 D35  N2'   C7'  C4'   109.46  3.000
 D35  HN2'  N2'  C8'   109.21  3.000
 D35  HN2'  N2'  C7'   108.00  3.000
 D35  C8'   N2'  C7'   115.79  3.000
 D35  HN'2  N1'  HN'1  106.66  3.000
 D35  HN'2  N1'  C7'   109.48  3.000
 D35  HN'1  N1'  C7'   109.38  3.000
 D35  H8'   C8'  CDX   107.92  3.000
 D35  H8'   C8'  C9'   107.45  3.000
 D35  CDX   C8'  C9'   109.87  3.000
 D35  H8'   C8'  N2'   110.02  3.000
 D35  CDX   C8'  N2'   111.93  3.000
 D35  C9'   C8'  N2'   109.53  3.000
 D35  H9'2  C9'  H9'1  106.66  3.000
 D35  H9'2  C9'  CAX   109.67  3.000
 D35  H9'1  C9'  CAX   109.95  3.000
 D35  H9'2  C9'  C8'   108.79  3.000
 D35  H9'1  C9'  C8'   109.64  3.000
 D35  CAX   C9'  C8'   111.99  3.000
 D35  H0'2  CAX  H0'1  106.44  3.000
 D35  H0'2  CAX  CBX   110.47  3.000
 D35  H0'1  CAX  CBX   109.28  3.000
 D35  H0'2  CAX  C9'   109.88  3.000
 D35  H0'1  CAX  C9'   109.09  3.000
 D35  CBX   CAX  C9'   111.54  3.000
 D35  H1'2  CBX  H1'1  106.51  3.000
 D35  H1'2  CBX  CCX   109.19  3.000
 D35  H1'1  CBX  CCX   110.56  3.000
 D35  H1'2  CBX  CAX   109.34  3.000
 D35  H1'1  CBX  CAX   110.27  3.000
 D35  CCX   CBX  CAX   110.86  3.000
 D35  H2'2  CCX  H2'1  106.23  3.000
 D35  H2'2  CCX  CDX   109.97  3.000
 D35  H2'1  CCX  CDX   109.55  3.000
 D35  H2'2  CCX  CBX   110.41  3.000
 D35  H2'1  CCX  CBX   109.32  3.000
 D35  CDX   CCX  CBX   111.23  3.000
 D35  H3'2  CDX  H3'1  106.99  3.000
 D35  H3'2  CDX  CCX   110.64  3.000
 D35  H3'1  CDX  CCX   109.52  3.000
 D35  H3'2  CDX  C8'   109.38  3.000
 D35  H3'1  CDX  C8'   108.47  3.000
 D35  CCX   CDX  C8'   111.70  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
 D35  CONST_01  C4   C3   C2   C1     0.00   0.0  0
 D35  CONST_02  C4   C5   C6   C1     0.00   0.0  0
 D35  CONST_03  CA'  O1   CA   C1   180.00   0.0  0
 D35  CONST_04  CB'  CB   CA   C1   180.00   0.0  0
 D35  CONST_05  C5   C6   C1   C2     0.00   0.0  0
 D35  CONST_06  O1   CA   C1   C2     0.00   0.0  0
 D35  CONST_07  CB   CA   C1   C2   180.00   0.0  0
 D35  CONST_08  C5   C4   C3   C2     0.00   0.0  0
 D35  CONST_09  C6   C1   C2   C3     0.00   0.0  0
 D35  CONST_10  CA   C1   C2   C3   180.00   0.0  0
 D35  CONST_11  C6   C5   C4   C3     0.00   0.0  0
 D35  CONST_12  CA   C1   C6   C5   180.00   0.0  0
 D35  CONST_13  O1   CA   C1   C6   180.00   0.0  0
 D35  CONST_14  CB   CA   C1   C6     0.00   0.0  0
 D35  CONST_15  CB'  CA'  O1   CA     0.00   0.0  0
 D35  CONST_16  C1'  CA'  O1   CA   180.00   0.0  0
 D35  CONST_17  CA'  CB'  CB   CA     0.00   0.0  0
 D35  CONST_18  CB'  CB   CA   O1     0.00   0.0  0
 D35  CONST_19  CB   CB'  CA'  O1     0.00   0.0  0
 D35  CONST_20  C2'  C1'  CA'  O1     0.00   0.0  0
 D35  CONST_21  C6'  C1'  CA'  O1   180.00   0.0  0
 D35  CONST_22  CA'  O1   CA   CB     0.00   0.0  0
 D35  CONST_23  C1'  CA'  CB'  CB   180.00   0.0  0
 D35  CONST_24  C2'  C1'  CA'  CB'  180.00   0.0  0
 D35  CONST_25  C6'  C1'  CA'  CB'    0.00   0.0  0
 D35  CONST_26  C3'  C2'  C1'  CA'  180.00   0.0  0
 D35  CONST_27  C5'  C6'  C1'  CA'  180.00   0.0  0
 D35  CONST_28  C4'  C3'  C2'  C1'    0.00   0.0  0
 D35  CONST_29  C4'  C5'  C6'  C1'    0.00   0.0  0
 D35  CONST_30  C5'  C6'  C1'  C2'    0.00   0.0  0
 D35  CONST_31  C5'  C4'  C3'  C2'    0.00   0.0  0
 D35  CONST_32  C6'  C1'  C2'  C3'    0.00   0.0  0
 D35  CONST_33  C6'  C5'  C4'  C3'    0.00   0.0  0
 D35  CONST_34  C2   C3   C4   C7   180.00   0.0  0
 D35  CONST_35  C6   C5   C4   C7   180.00   0.0  0
 D35  CONST_36  C7'  C4'  C3'  C2'  180.00   0.0  0
 D35  CONST_37  C7'  C4'  C5'  C6'  180.00   0.0  0
 D35  CONST_38  H3   C3   C2   C1   180.00   0.0  0
 D35  CONST_39  H5   C5   C6   C1   180.00   0.0  0
 D35  CONST_40  HB   CB   CA   C1     0.00   0.0  0
 D35  CONST_41  H6   C6   C1   C2   180.00   0.0  0
 D35  CONST_42  H2   C2   C3   C4   180.00   0.0  0
 D35  CONST_43  HB'  CB'  CB   CA   180.00   0.0  0
 D35  CONST_44  H2'  C2'  C1'  CA'    0.00   0.0  0
 D35  CONST_45  H6'  C6'  C1'  CA'    0.00   0.0  0
 D35  CONST_46  H3'  C3'  C2'  C1'  180.00   0.0  0
 D35  CONST_47  H5'  C5'  C6'  C1'  180.00   0.0  0
 D35  Var_01    C11  C10  C9   C8   -55.88  30.0  1
 D35  Var_02    C11  C12  C13  C8    56.06  30.0  1
 D35  Var_03    C12  C11  C10  C9    54.54  30.0  1
 D35  Var_04    C13  C12  C11  C10  -54.77  30.0  1
 D35  Var_05    CBX  CAX  C9'  C8'  -55.38  30.0  1
 D35  Var_06    CBX  CCX  CDX  C8'   56.56  30.0  1
 D35  Var_07    CCX  CBX  CAX  C9'   54.69  30.0  1
 D35  Var_08    CDX  CCX  CBX  CAX  -55.26  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
 D35  chir_01  C7   N2   N1   C4   positiv
 D35  chir_02  C8   N2   C9   C13  negativ
 D35  chir_03  C7'  C4'  N2'  N1'  negativ
 D35  chir_04  C8'  N2'  C9'  CDX  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
 D35  plan-1  C1   0.020
 D35  plan-1  CA   0.020
 D35  plan-1  O1   0.020
 D35  plan-1  CB   0.020
 D35  plan-1  CB'  0.020
 D35  plan-1  CA'  0.020
 D35  plan-1  C1'  0.020
 D35  plan-1  HB   0.020
 D35  plan-1  HB'  0.020
 D35  plan-2  C7   0.020
 D35  plan-2  C1   0.020
 D35  plan-2  C2   0.020
 D35  plan-2  C3   0.020
 D35  plan-2  C4   0.020
 D35  plan-2  C5   0.020
 D35  plan-2  C6   0.020
 D35  plan-2  CA   0.020
 D35  plan-2  H3   0.020
 D35  plan-2  H5   0.020
 D35  plan-2  H6   0.020
 D35  plan-2  H2   0.020
 D35  plan-3  CA'  0.020
 D35  plan-3  C1'  0.020
 D35  plan-3  C2'  0.020
 D35  plan-3  C3'  0.020
 D35  plan-3  C4'  0.020
 D35  plan-3  C5'  0.020
 D35  plan-3  C6'  0.020
 D35  plan-3  C7'  0.020
 D35  plan-3  H2'  0.020
 D35  plan-3  H3'  0.020
 D35  plan-3  H5'  0.020
 D35  plan-3  H6'  0.020

