# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Apr 23 07:47:01 2020
#   Inital geometry file: a 175 line input string
#   Ligand name: 2-[4-[(2~{R})-4-[4-(6-carboxy-1~{H}-benzimidazol-2-yl)phenoxy]-2-oxidanyl-butoxy]phenyl]-1~{H}-benzimidazole-5-carboxylic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: O[C@H](CCOc1ccc(cc1)c2[nH]c3cc(ccc3n2)C(O)=O)COc4ccc(cc4)c5[nH]c6ccc(cc6n5)C(O)=O
#
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
 D49  D49  '2-[4-[(2~{R})-4-[4-(6-carboxy-1~{H}-benzimidazol-2-yl)phenoxy]-2-oxidanyl-butoxy]phenyl]-1~{H}-benzimidazole-5-carboxylic acid'  ligand  67  43  .  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_D49
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
 D49  O7   O  O2     0  -0.466   -2.8287  -0.8968   0.2375
 D49  C8   C  CH2    0  -0.190   -1.8804   0.1531   0.2375
 D49  C9   C  CH1    0  -0.015   -0.4978  -0.4594   0.3870
 D49  O10  O  O2     0  -0.470    2.8590   1.1794   0.2312
 D49  C11  C  CR6    0   0.390    4.1792   0.9478   0.1930
 D49  O35  O  OH1    0  -0.657   -0.3844  -1.2347   1.5575
 D49  C36  C  CH2    0  -0.499    0.5569   0.6402   0.3095
 D49  C37  C  CH2    0  -0.171    1.9647   0.0813   0.3452
 D49  H2   H  HCH2   0   0.236   -1.9286   0.7208  -0.6985
 D49  H3   H  HCH2   0   0.230   -2.0765   0.8532   1.0604
 D49  H4   H  HCH1   0   0.243   -0.3429  -1.1569  -0.4428
 D49  H8   H  HOH1   0   0.447   -0.4633  -0.6528   2.3220
 D49  H9   H  HCH2   0   0.250    0.4185   1.2027  -0.6176
 D49  H10  H  HCH2   0   0.245    0.4166   1.3458   1.1350
 D49  H11  H  HCH2   0   0.229    2.1155  -0.6200  -0.4838
 D49  H12  H  HCH2   0   0.231    2.1477  -0.4606   1.2778
 D49  C1   C  CR16   0  -0.331    5.0022   2.0716   0.0633
 D49  C2   C  CR16   0  -0.273    6.3706   1.9290   0.0030
 D49  C3   C  CR6    0  -0.009    6.9699   0.6662   0.0711
 D49  C4   C  CR16   0  -0.290    6.1420  -0.4439   0.2079
 D49  C5   C  CR16   0  -0.367    4.7622  -0.3152   0.2699
 D49  C13  C  CR5    0   0.483    8.4220   0.5591  -0.0115
 D49  N1   N  NR15   0  -0.739    9.0922  -0.6240   0.0498
 D49  C7   C  CR5    0   0.360   10.4298  -0.3494  -0.0665
 D49  C10  C  CR5    0   0.150   10.4921   1.0473  -0.1977
 D49  N2   N  N      0  -0.491    9.2305   1.5802  -0.1596
 D49  C6   C  C1     0  -0.336   11.7352   1.6655  -0.3402
 D49  C12  C  C1     0  -0.299   12.8611   0.8646  -0.3469
 D49  C14  C  C      0  -0.129   12.7911  -0.5356  -0.2146
 D49  C15  C  C1     0  -0.370   11.5575  -1.1570  -0.0722
 D49  C16  C  C      0   0.400   14.0639  -1.3716  -0.2291
 D49  O2   O  OC    -1  -0.595   15.1385  -0.7561  -0.3708
 D49  O1   O  O      0  -0.596   13.9257  -2.6041  -0.0992
 D49  C17  C  C      0   0.391   -4.1340  -0.5975   0.1591
 D49  C18  C  C1     0  -0.332   -5.0222  -1.6771   0.2070
 D49  C19  C  C1     0  -0.274   -6.3811  -1.4637   0.1339
 D49  C20  C  C      0  -0.007   -6.9045  -0.1717   0.0118
 D49  C21  C  C1     0  -0.289   -6.0115   0.8939  -0.0411
 D49  C22  C  C1     0  -0.367   -4.6406   0.6938   0.0322
 D49  C32  C  CR5    0   0.478   -8.3497   0.0113  -0.0589
 D49  N3   N  NR15   0  -0.735   -8.9512   1.2347  -0.0182
 D49  C24  C  CR56   0   0.330  -10.3015   1.0331  -0.0968
 D49  C25  C  CR56   0   0.181  -10.4498  -0.3602  -0.1881
 D49  N4   N  N      0  -0.489   -9.2164  -0.9634  -0.1632
 D49  C27  C  CR16   0  -0.400  -11.7217  -0.9205  -0.2837
 D49  C28  C  CR6    0  -0.118  -12.8249  -0.0796  -0.2845
 D49  C29  C  CR16   0  -0.309  -12.6432   1.3134  -0.1932
 D49  C30  C  CR16   0  -0.307  -11.3918   1.8949  -0.0984
 D49  C31  C  C      0   0.400  -14.2298  -0.6595  -0.3809
 D49  O3   O  O      0  -0.596  -14.3202  -1.9011  -0.4508
 D49  O4   O  OC    -1  -0.597  -15.1740   0.1549  -0.3806
 D49  H1   H  HCR6   0   0.267    4.5546   3.0560   0.0068
 D49  H5   H  HCR6   0   0.259    6.9928   2.8077  -0.1021
 D49  H6   H  HCR6   0   0.249    6.5505  -1.4447   0.2680
 D49  H7   H  HCR6   0   0.286    4.1630  -1.2090   0.3740
 D49  H13  H  HNR5   0   0.420    8.6922  -1.5404   0.1689
 D49  H14  H  H      0   0.245   11.8122   2.7408  -0.4418
 D49  H15  H  H      0   0.239   13.8351   1.3213  -0.4578
 D49  H16  H  H      0   0.252   11.4882  -2.2320   0.0267
 D49  H18  H  H      0   0.267   -4.6333  -2.6828   0.3060
 D49  H19  H  H      0   0.259   -7.0553  -2.3085   0.1757
 D49  H20  H  H      0   0.249   -6.3603   1.9128  -0.1512
 D49  H21  H  H      0   0.287   -3.9894   1.5550  -0.0167
 D49  H22  H  HNR5   0   0.420   -8.4985   2.1263   0.1016
 D49  H23  H  HCR6   0   0.240  -11.8487  -1.9929  -0.3535
 D49  H24  H  HCR6   0   0.242  -13.5181   1.9489  -0.1974
 D49  H25  H  HCR6   0   0.258  -11.2724   2.9684  -0.0298

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
 D49  O35  C9   single    1.409  0.020  1.409
 D49  C11  O10  single    1.341  0.020  1.341
 D49  C37  O10  single    1.421  0.020  1.421
 D49  C37  C36  single    1.515  0.020  1.515
 D49  C8   C9   single    1.520  0.020  1.520
 D49  C8   O7   single    1.415  0.020  1.415
 D49  C9   C36  single    1.526  0.020  1.526
 D49  C8   H2   single    0.970  0.020  1.090
 D49  C8   H3   single    0.970  0.020  1.090
 D49  C9   H4   single    0.970  0.020  1.090
 D49  O35  H8   single    0.850  0.020  0.980
 D49  C36  H9   single    0.970  0.020  1.090
 D49  C36  H10  single    0.970  0.020  1.090
 D49  C37  H11  single    0.970  0.020  1.090
 D49  C37  H12  single    0.970  0.020  1.090
 D49  C11  C1   aromatic  1.399  0.020  1.399
 D49  C1   C2   aromatic  1.377  0.020  1.377
 D49  C2   C3   aromatic  1.399  0.020  1.399
 D49  C3   C4   aromatic  1.392  0.020  1.392
 D49  C4   C5   aromatic  1.387  0.020  1.387
 D49  C5   C11  aromatic  1.393  0.020  1.393
 D49  C3   C13  single    1.458  0.020  1.458
 D49  C13  N1   aromatic  1.361  0.020  1.361
 D49  N1   C7   aromatic  1.370  0.020  1.370
 D49  C7   C10  aromatic  1.404  0.020  1.404
 D49  C10  N2   aromatic  1.370  0.020  1.370
 D49  N2   C13  aromatic  1.311  0.020  1.311
 D49  C10  C6   aromatic  1.396  0.020  1.396
 D49  C6   C12  aromatic  1.382  0.020  1.382
 D49  C12  C14  aromatic  1.408  0.020  1.408
 D49  C14  C15  aromatic  1.389  0.020  1.389
 D49  C15  C7   aromatic  1.387  0.020  1.387
 D49  C14  C16  single    1.523  0.020  1.523
 D49  C16  O2   deloc     1.247  0.020  1.247
 D49  C16  O1   deloc     1.247  0.020  1.247
 D49  O7   C17  single    1.341  0.020  1.341
 D49  C17  C18  aromatic  1.399  0.020  1.399
 D49  C18  C19  aromatic  1.377  0.020  1.377
 D49  C19  C20  aromatic  1.399  0.020  1.399
 D49  C20  C21  aromatic  1.391  0.020  1.391
 D49  C21  C22  aromatic  1.387  0.020  1.387
 D49  C22  C17  aromatic  1.393  0.020  1.393
 D49  C20  C32  single    1.459  0.020  1.459
 D49  C32  N3   aromatic  1.364  0.020  1.364
 D49  N3   C24  aromatic  1.367  0.020  1.367
 D49  C24  C25  aromatic  1.404  0.020  1.404
 D49  C25  N4   aromatic  1.373  0.020  1.373
 D49  N4   C32  aromatic  1.308  0.020  1.308
 D49  C25  C27  aromatic  1.393  0.020  1.393
 D49  C27  C28  aromatic  1.387  0.020  1.387
 D49  C28  C29  aromatic  1.408  0.020  1.408
 D49  C29  C30  aromatic  1.383  0.020  1.383
 D49  C30  C24  aromatic  1.390  0.020  1.390
 D49  C28  C31  single    1.523  0.020  1.523
 D49  C31  O3   deloc     1.247  0.020  1.247
 D49  C31  O4   deloc     1.247  0.020  1.247
 D49  C1   H1   single    0.930  0.020  1.080
 D49  C2   H5   single    0.930  0.020  1.080
 D49  C4   H6   single    0.930  0.020  1.080
 D49  C5   H7   single    0.930  0.020  1.080
 D49  N1   H13  single    0.860  0.020  1.020
 D49  C6   H14  single    0.930  0.020  1.080
 D49  C12  H15  single    0.930  0.020  1.080
 D49  C15  H16  single    0.930  0.020  1.080
 D49  C18  H18  single    0.930  0.020  1.080
 D49  C19  H19  single    0.930  0.020  1.080
 D49  C21  H20  single    0.930  0.020  1.080
 D49  C22  H21  single    0.930  0.020  1.080
 D49  N3   H22  single    0.860  0.020  1.020
 D49  C27  H23  single    0.930  0.020  1.080
 D49  C29  H24  single    0.930  0.020  1.080
 D49  C30  H25  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
 D49  C17  O7   C8   119.12  3.000
 D49  H3   C8   H2   107.57  3.000
 D49  H3   C8   C9   110.23  3.000
 D49  H2   C8   C9   109.44  3.000
 D49  H3   C8   O7   110.70  3.000
 D49  H2   C8   O7   110.80  3.000
 D49  C9   C8   O7   108.10  3.000
 D49  H4   C9   C36  108.83  3.000
 D49  H4   C9   O35  105.53  3.000
 D49  C36  C9   O35  112.53  3.000
 D49  H4   C9   C8   108.12  3.000
 D49  C36  C9   C8   109.48  3.000
 D49  O35  C9   C8   112.14  3.000
 D49  C37  O10  C11  119.24  3.000
 D49  C5   C11  C1   119.16  3.000
 D49  C5   C11  O10  124.54  3.000
 D49  C1   C11  O10  116.30  3.000
 D49  H8   O35  C9   108.67  3.000
 D49  H10  C36  H9   106.95  3.000
 D49  H10  C36  C37  109.82  3.000
 D49  H9   C36  C37  109.11  3.000
 D49  H10  C36  C9   109.73  3.000
 D49  H9   C36  C9   109.05  3.000
 D49  C37  C36  C9   112.04  3.000
 D49  H12  C37  H11  107.74  3.000
 D49  H12  C37  C36  110.99  3.000
 D49  H11  C37  C36  110.24  3.000
 D49  H12  C37  O10  110.24  3.000
 D49  H11  C37  O10  110.31  3.000
 D49  C36  C37  O10  107.33  3.000
 D49  H1   C1   C2   120.17  3.000
 D49  H1   C1   C11  119.47  3.000
 D49  C2   C1   C11  120.36  3.000
 D49  H5   C2   C3   119.44  3.000
 D49  H5   C2   C1   119.44  3.000
 D49  C3   C2   C1   121.12  3.000
 D49  C13  C3   C4   122.64  3.000
 D49  C13  C3   C2   119.33  3.000
 D49  C4   C3   C2   118.03  3.000
 D49  H6   C4   C5   117.29  3.000
 D49  H6   C4   C3   121.23  3.000
 D49  C5   C4   C3   121.48  3.000
 D49  H7   C5   C4   118.61  3.000
 D49  H7   C5   C11  121.53  3.000
 D49  C4   C5   C11  119.86  3.000
 D49  N2   C13  N1   112.24  3.000
 D49  N2   C13  C3   124.29  3.000
 D49  N1   C13  C3   123.47  3.000
 D49  H13  N1   C7   125.46  3.000
 D49  H13  N1   C13  126.92  3.000
 D49  C7   N1   C13  107.62  3.000
 D49  C15  C7   C10  122.86  3.000
 D49  C15  C7   N1   132.63  3.000
 D49  C10  C7   N1   104.51  3.000
 D49  C6   C10  N2   130.60  3.000
 D49  C6   C10  C7   119.32  3.000
 D49  N2   C10  C7   110.08  3.000
 D49  C10  N2   C13  105.55  3.000
 D49  H14  C6   C12  121.15  3.000
 D49  H14  C6   C10  120.85  3.000
 D49  C12  C6   C10  118.00  3.000
 D49  H15  C12  C14  118.31  3.000
 D49  H15  C12  C6   119.31  3.000
 D49  C14  C12  C6   122.38  3.000
 D49  C16  C14  C15  119.85  3.000
 D49  C16  C14  C12  120.23  3.000
 D49  C15  C14  C12  119.92  3.000
 D49  H16  C15  C14  120.73  3.000
 D49  H16  C15  C7   121.74  3.000
 D49  C14  C15  C7   117.53  3.000
 D49  O1   C16  O2   126.54  3.000
 D49  O1   C16  C14  116.68  3.000
 D49  O2   C16  C14  116.78  3.000
 D49  C22  C17  C18  119.19  3.000
 D49  C22  C17  O7   124.48  3.000
 D49  C18  C17  O7   116.33  3.000
 D49  H18  C18  C19  120.20  3.000
 D49  H18  C18  C17  119.47  3.000
 D49  C19  C18  C17  120.33  3.000
 D49  H19  C19  C20  119.43  3.000
 D49  H19  C19  C18  119.46  3.000
 D49  C20  C19  C18  121.11  3.000
 D49  C32  C20  C21  122.55  3.000
 D49  C32  C20  C19  119.39  3.000
 D49  C21  C20  C19  118.06  3.000
 D49  H20  C21  C22  117.36  3.000
 D49  H20  C21  C20  121.19  3.000
 D49  C22  C21  C20  121.44  3.000
 D49  H21  C22  C21  118.55  3.000
 D49  H21  C22  C17  121.58  3.000
 D49  C21  C22  C17  119.87  3.000
 D49  N4   C32  N3   112.24  3.000
 D49  N4   C32  C20  124.52  3.000
 D49  N3   C32  C20  123.24  3.000
 D49  H22  N3   C24  125.53  3.000
 D49  H22  N3   C32  126.83  3.000
 D49  C24  N3   C32  107.55  3.000
 D49  C30  C24  C25  122.16  3.000
 D49  C30  C24  N3   133.11  3.000
 D49  C25  C24  N3   104.73  3.000
 D49  C27  C25  N4   130.14  3.000
 D49  C27  C25  C24  120.00  3.000
 D49  N4   C25  C24  109.87  3.000
 D49  C25  N4   C32  105.61  3.000
 D49  H23  C27  C28  120.49  3.000
 D49  H23  C27  C25  120.67  3.000
 D49  C28  C27  C25  118.84  3.000
 D49  C31  C28  C29  120.00  3.000
 D49  C31  C28  C27  120.19  3.000
 D49  C29  C28  C27  119.81  3.000
 D49  H24  C29  C30  119.03  3.000
 D49  H24  C29  C28  118.48  3.000
 D49  C30  C29  C28  122.49  3.000
 D49  H25  C30  C29  121.41  3.000
 D49  H25  C30  C24  121.90  3.000
 D49  C29  C30  C24  116.70  3.000
 D49  O4   C31  O3   126.55  3.000
 D49  O4   C31  C28  116.73  3.000
 D49  O3   C31  C28  116.72  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
 D49  CONST_01  C3   C2   C1   C11     0.00   0.0  0
 D49  CONST_02  C3   C4   C5   C11     0.00   0.0  0
 D49  CONST_03  C4   C5   C11  C1      0.00   0.0  0
 D49  CONST_04  C4   C3   C2   C1      0.00   0.0  0
 D49  CONST_05  C13  C3   C2   C1    180.00   0.0  0
 D49  CONST_06  C5   C11  C1   C2      0.00   0.0  0
 D49  CONST_07  C5   C4   C3   C2      0.00   0.0  0
 D49  CONST_08  N1   C13  C3   C2    180.00   0.0  0
 D49  CONST_09  N2   C13  C3   C2      0.00   0.0  0
 D49  CONST_10  C7   N1   C13  C3    180.00   0.0  0
 D49  CONST_11  C10  N2   C13  C3    180.00   0.0  0
 D49  CONST_12  N1   C13  C3   C4      0.00   0.0  0
 D49  CONST_13  N2   C13  C3   C4    180.00   0.0  0
 D49  CONST_14  C13  C3   C4   C5    180.00   0.0  0
 D49  CONST_15  C10  C7   N1   C13     0.00   0.0  0
 D49  CONST_16  C15  C7   N1   C13   180.00   0.0  0
 D49  CONST_17  C7   C10  N2   C13     0.00   0.0  0
 D49  CONST_18  C6   C10  N2   C13   180.00   0.0  0
 D49  CONST_19  C10  N2   C13  N1      0.00   0.0  0
 D49  CONST_20  N2   C10  C7   N1      0.00   0.0  0
 D49  CONST_21  C6   C10  C7   N1    180.00   0.0  0
 D49  CONST_22  C14  C15  C7   N1    180.00   0.0  0
 D49  CONST_23  N2   C13  N1   C7      0.00   0.0  0
 D49  CONST_24  C12  C6   C10  C7      0.00   0.0  0
 D49  CONST_25  C12  C14  C15  C7      0.00   0.0  0
 D49  CONST_26  C14  C15  C7   C10     0.00   0.0  0
 D49  CONST_27  C14  C12  C6   C10     0.00   0.0  0
 D49  CONST_28  C15  C7   C10  N2    180.00   0.0  0
 D49  CONST_29  C12  C6   C10  N2    180.00   0.0  0
 D49  CONST_30  C15  C7   C10  C6      0.00   0.0  0
 D49  CONST_31  C15  C14  C12  C6      0.00   0.0  0
 D49  CONST_32  C20  C19  C18  C17     0.00   0.0  0
 D49  CONST_33  C20  C21  C22  C17     0.00   0.0  0
 D49  CONST_34  C21  C22  C17  C18     0.00   0.0  0
 D49  CONST_35  C21  C20  C19  C18     0.00   0.0  0
 D49  CONST_36  C32  C20  C19  C18   180.00   0.0  0
 D49  CONST_37  C22  C17  C18  C19     0.00   0.0  0
 D49  CONST_38  C22  C21  C20  C19     0.00   0.0  0
 D49  CONST_39  N3   C32  C20  C19   180.00   0.0  0
 D49  CONST_40  N4   C32  C20  C19     0.00   0.0  0
 D49  CONST_41  C24  N3   C32  C20   180.00   0.0  0
 D49  CONST_42  C25  N4   C32  C20   180.00   0.0  0
 D49  CONST_43  N3   C32  C20  C21     0.00   0.0  0
 D49  CONST_44  N4   C32  C20  C21   180.00   0.0  0
 D49  CONST_45  C32  C20  C21  C22   180.00   0.0  0
 D49  CONST_46  C25  C24  N3   C32     0.00   0.0  0
 D49  CONST_47  C30  C24  N3   C32   180.00   0.0  0
 D49  CONST_48  C24  C25  N4   C32     0.00   0.0  0
 D49  CONST_49  C27  C25  N4   C32   180.00   0.0  0
 D49  CONST_50  C25  N4   C32  N3      0.00   0.0  0
 D49  CONST_51  N4   C25  C24  N3      0.00   0.0  0
 D49  CONST_52  C27  C25  C24  N3    180.00   0.0  0
 D49  CONST_53  C29  C30  C24  N3    180.00   0.0  0
 D49  CONST_54  N4   C32  N3   C24     0.00   0.0  0
 D49  CONST_55  C28  C27  C25  C24     0.00   0.0  0
 D49  CONST_56  C28  C29  C30  C24     0.00   0.0  0
 D49  CONST_57  C29  C30  C24  C25     0.00   0.0  0
 D49  CONST_58  C29  C28  C27  C25     0.00   0.0  0
 D49  CONST_59  C30  C24  C25  N4    180.00   0.0  0
 D49  CONST_60  C28  C27  C25  N4    180.00   0.0  0
 D49  CONST_61  C30  C24  C25  C27     0.00   0.0  0
 D49  CONST_62  C30  C29  C28  C27     0.00   0.0  0
 D49  CONST_63  C19  C18  C17  O7    180.00   0.0  0
 D49  CONST_64  C21  C22  C17  O7    180.00   0.0  0
 D49  CONST_65  C2   C1   C11  O10   180.00   0.0  0
 D49  CONST_66  C4   C5   C11  O10   180.00   0.0  0
 D49  CONST_67  C16  C14  C15  C7    180.00   0.0  0
 D49  CONST_68  C16  C14  C12  C6    180.00   0.0  0
 D49  CONST_69  C31  C28  C27  C25   180.00   0.0  0
 D49  CONST_70  C31  C28  C29  C30   180.00   0.0  0
 D49  CONST_71  H5   C2   C1   C11   180.00   0.0  0
 D49  CONST_72  H6   C4   C5   C11   180.00   0.0  0
 D49  CONST_73  H7   C5   C11  C1    180.00   0.0  0
 D49  CONST_74  H1   C1   C2   C3    180.00   0.0  0
 D49  CONST_75  H13  N1   C13  C3      0.00   0.0  0
 D49  CONST_76  H16  C15  C7   N1      0.00   0.0  0
 D49  CONST_77  H14  C6   C10  C7    180.00   0.0  0
 D49  CONST_78  H15  C12  C6   C10   180.00   0.0  0
 D49  CONST_79  H19  C19  C18  C17   180.00   0.0  0
 D49  CONST_80  H20  C21  C22  C17   180.00   0.0  0
 D49  CONST_81  H21  C22  C17  C18   180.00   0.0  0
 D49  CONST_82  H18  C18  C19  C20   180.00   0.0  0
 D49  CONST_83  H22  N3   C32  C20     0.00   0.0  0
 D49  CONST_84  H25  C30  C24  N3      0.00   0.0  0
 D49  CONST_85  H23  C27  C25  C24   180.00   0.0  0
 D49  CONST_86  H24  C29  C30  C24   180.00   0.0  0
 D49  Var_01    C18  C17  O7   C8   -178.01  30.0  2
 D49  Var_02    C1   C11  O10  C37   179.23  30.0  2
 D49  Var_03    O2   C16  C14  C12    -0.48  30.0  2
 D49  Var_04    O3   C31  C28  C27     0.29  30.0  2
 D49  Var_05    C36  C37  O10  C11  -177.85  30.0  1
 D49  Var_06    O10  C37  C36  C9    178.44  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
 D49  chir_01  C9  O35  C8  C36  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
 D49  plan-1  O10  0.020
 D49  plan-1  C11  0.020
 D49  plan-1  C1   0.020
 D49  plan-1  C2   0.020
 D49  plan-1  C3   0.020
 D49  plan-1  C4   0.020
 D49  plan-1  C5   0.020
 D49  plan-1  C13  0.020
 D49  plan-1  H1   0.020
 D49  plan-1  H5   0.020
 D49  plan-1  H6   0.020
 D49  plan-1  H7   0.020
 D49  plan-2  O7   0.020
 D49  plan-2  C17  0.020
 D49  plan-2  C18  0.020
 D49  plan-2  C19  0.020
 D49  plan-2  C20  0.020
 D49  plan-2  C21  0.020
 D49  plan-2  C22  0.020
 D49  plan-2  C32  0.020
 D49  plan-2  H18  0.020
 D49  plan-2  H19  0.020
 D49  plan-2  H20  0.020
 D49  plan-2  H21  0.020
 D49  plan-3  C3   0.020
 D49  plan-3  C13  0.020
 D49  plan-3  N1   0.020
 D49  plan-3  C7   0.020
 D49  plan-3  C10  0.020
 D49  plan-3  N2   0.020
 D49  plan-3  C6   0.020
 D49  plan-3  C12  0.020
 D49  plan-3  C14  0.020
 D49  plan-3  C15  0.020
 D49  plan-3  C16  0.020
 D49  plan-3  H13  0.020
 D49  plan-3  H14  0.020
 D49  plan-3  H15  0.020
 D49  plan-3  H16  0.020
 D49  plan-4  C20  0.020
 D49  plan-4  C32  0.020
 D49  plan-4  N3   0.020
 D49  plan-4  C24  0.020
 D49  plan-4  C25  0.020
 D49  plan-4  N4   0.020
 D49  plan-4  C27  0.020
 D49  plan-4  C28  0.020
 D49  plan-4  C29  0.020
 D49  plan-4  C30  0.020
 D49  plan-4  C31  0.020
 D49  plan-4  H22  0.020
 D49  plan-4  H23  0.020
 D49  plan-4  H24  0.020
 D49  plan-4  H25  0.020
 D49  plan-5  C14  0.020
 D49  plan-5  C16  0.020
 D49  plan-5  O2   0.020
 D49  plan-5  O1   0.020
 D49  plan-6  C28  0.020
 D49  plan-6  C31  0.020
 D49  plan-6  O3   0.020
 D49  plan-6  O4   0.020

