# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon Mar 14 08:20:27 2022
#   Inital geometry file: a 209 line input string
#   Ligand name: (2~{R})-2-[[(2~{S})-2-[[(2~{R})-2-[(2~{R},3~{S},4~{R},5~{R},6~{S})-5-acetamido-3-[(2~{S},3~{R},4~{R},5~{S},6~{R})-3-acetamido-6-(hydroxymethyl)-4,5-bis(oxidanyl)oxan-2-yl]oxy-2-(hydroxymethyl)-6-oxidanyl-oxan-4-yl]oxypropanoyl]amino]propanoyl]amino]pentanedioic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: C[C@H](NC(=O)[C@@H](C)O[C@@H]1[C@@H](NC(C)=O)[C@@H](O)O[C@H](CO)[C@H]1O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2NC(C)=O)C(=O)N[C@H](CCC(O)=O)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
 H9U  H9U  '(2~{R})-2-[[(2~{S})-2-[[(2~{R})-2-[(2~{R},3~{S},4~{R},5~{R},6~{S})-5-acetamido-3-[(2~{S},3~{R},4~{R},5~{S},6~{R})-3-acetamido-6-(hydroxymethyl)-4,5-bis(oxidanyl)oxan-2-yl]oxy-2-(hydroxymethyl)-6-oxidanyl-oxan-4-yl]oxypropanoyl]amino]propanoyl]amino]pentanedioic acid'  ligand  90  48  .  2022-03-18  2022-03-18
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_H9U
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
 H9U  C22  C  CH1    0   0.005  -16.6877   4.3076  11.9956
 H9U  C24  C  CH1    0  -0.146  -18.6436   4.3345  13.5662
 H9U  C26  C  CH1    0   0.001  -17.0081   2.8239  11.7504
 H9U  C28  C  CH1    0   0.269  -18.8953   2.8711  13.2092
 H9U  C23  C  CH1    0   0.038  -17.9508   5.0650  12.4101
 H9U  C25  C  CH1    0   0.340  -14.8838   5.2820  10.7421
 H9U  C27  C  CH1    0  -0.160  -14.4366   5.2801   9.2726
 H9U  C29  C  CH1    0   0.036  -13.0349   5.8736   9.1657
 H9U  C30  C  CH1    0   0.012  -12.9917   7.2314   9.8537
 H9U  C31  C  CH1    0  -0.016  -13.4810   7.0873  11.2971
 H9U  C32  C  CH1    0  -0.065  -18.4506   7.4234  12.4525
 H9U  C33  C  CH2    0  -0.170  -15.7577   1.9914  11.5523
 H9U  C34  C  CH2    0  -0.193  -13.4791   8.3897  12.0726
 H9U  C36  C  C      0   0.521  -18.6143   8.3722  13.6376
 H9U  C38  C  CH3    0  -0.661  -17.9292   8.1817  11.2385
 H9U  C39  C  CH1    0  -0.228  -17.8578   8.8834  15.9202
 H9U  C40  C  CH3    0  -0.779  -21.4732   6.0672  15.3918
 H9U  C41  C  CH3    0  -0.787  -15.3370   1.9842   7.6524
 H9U  C42  C  C      0   0.565  -16.6390   9.7797  15.6846
 H9U  C43  C  CH1    0  -0.151  -15.9071  11.9487  14.8078
 H9U  C44  C  CH3    0  -0.666  -17.7079   8.0608  17.1868
 H9U  C45  C  C      0   0.460  -15.5697  11.5567  13.3512
 H9U  C46  C  CH2    0  -0.431  -16.4181  13.3826  14.9051
 H9U  C47  C  CH2    0  -0.593  -15.3997  14.4007  14.4186
 H9U  C48  C  C      0   0.413  -15.7496  15.8807  14.6835
 H9U  N18  N  NH1    0  -0.634  -19.8621   4.9958  13.9521
 H9U  N19  N  NH1    0  -0.629  -14.4649   3.9489   8.7274
 H9U  N20  N  NH1    0  -0.621  -17.9719   8.0206  14.7605
 H9U  N21  N  NH1    0  -0.630  -16.9159  11.0402  15.3286
 H9U  O01  O  O2     0  -0.502  -16.2001   4.8672  10.7905
 H9U  O02  O  O2     0  -0.496  -17.6900   2.2584  12.8555
 H9U  O03  O  O2     0  -0.485  -14.7981   6.5698  11.2785
 H9U  O04  O  O2     0  -0.505  -17.5869   6.3640  12.8035
 H9U  O05  O  OH1    0  -0.664  -19.8461   2.8325  12.1956
 H9U  O06  O  OH1    0  -0.661  -12.7012   5.9595   7.8054
 H9U  O07  O  OH1    0  -0.674  -11.6614   7.6910   9.7931
 H9U  O08  O  OH1    0  -0.666  -16.1393   0.7048  11.1237
 H9U  O09  O  OH1    0  -0.717  -14.1261   9.3931  11.3482
 H9U  O10  O  O      0  -0.490  -19.4482   5.0708  16.1755
 H9U  O11  O  O      0  -0.492  -19.2953   9.3817  13.5261
 H9U  O12  O  O      0  -0.486  -16.3617   4.1449   7.5066
 H9U  O15  O  OC    -1  -0.574  -16.5204  11.4901  12.5602
 H9U  O16  O  OC    -1  -0.602  -16.7942  16.1270  15.3178
 H9U  O17  O  O      0  -0.623  -14.9348  16.7144  14.2363
 H9U  H1   H  HCH1   0   0.242  -15.9454   4.3964  12.8014
 H9U  H2   H  HCH1   0   0.280  -17.9766   4.3488  14.4308
 H9U  H3   H  HCH1   0   0.229  -17.6217   2.7622  10.8408
 H9U  H4   H  HCH1   0   0.242  -19.2371   2.3318  14.0998
 H9U  H5   H  HCH1   0   0.241  -18.6226   5.1021  11.5411
 H9U  H6   H  HCH1   0   0.191  -14.2287   4.5999  11.3170
 H9U  H7   H  HCH1   0   0.271  -15.1325   5.9021   8.7030
 H9U  H8   H  HCH1   0   0.206  -12.3344   5.2050   9.6977
 H9U  H9   H  HCH1   0   0.223  -13.6697   7.9070   9.3167
 H9U  H10  H  HCH1   0   0.217  -12.8115   6.3896  11.8278
 H9U  H11  H  HCH1   0   0.251  -19.4540   7.0485  12.2199
 H9U  H12  H  HCH2   0   0.207  -15.1990   1.9621  12.4980
 H9U  H13  H  HCH2   0   0.204  -15.1140   2.4743  10.8130
 H9U  H14  H  HCH2   0   0.187  -12.4302   8.6404  12.2892
 H9U  H15  H  HCH2   0   0.202  -13.9516   8.2029  13.0486
 H9U  H16  H  HCH3   0   0.231  -18.6205   8.9740  10.9586
 H9U  H17  H  HCH3   0   0.230  -16.9513   8.6231  11.4286
 H9U  H18  H  HCH3   0   0.236  -17.8356   7.5025  10.3917
 H9U  H19  H  HCH1   0   0.268  -18.7670   9.4828  15.9852
 H9U  H20  H  HCH3   0   0.262  -22.0145   5.6760  16.2514
 H9U  H21  H  HCH3   0   0.269  -21.2530   7.1171  15.5934
 H9U  H22  H  HCH3   0   0.249  -22.1196   6.0210  14.5172
 H9U  H23  H  HCH3   0   0.260  -15.7744   1.7546   6.6834
 H9U  H24  H  HCH3   0   0.251  -14.3094   1.6235   7.6732
 H9U  H25  H  HCH3   0   0.267  -15.8949   1.4331   8.4127
 H9U  H26  H  HCH1   0   0.225  -15.0143  11.8517  15.4285
 H9U  H27  H  HCH3   0   0.242  -17.6223   8.7136  18.0548
 H9U  H28  H  HCH3   0   0.248  -18.5766   7.4195  17.3256
 H9U  H29  H  HCH3   0   0.232  -16.8191   7.4315  17.1483
 H9U  H30  H  HCH2   0   0.209  -17.3456  13.4727  14.3312
 H9U  H31  H  HCH2   0   0.221  -16.6759  13.5869  15.9464
 H9U  H32  H  HCH2   0   0.217  -14.4276  14.1988  14.8843
 H9U  H33  H  HCH2   0   0.222  -15.2278  14.2841  13.3437
 H9U  H34  H  HNH1   0   0.402  -20.5571   5.1468  13.2375
 H9U  H35  H  HNH1   0   0.402  -13.7476   3.3109   9.0379
 H9U  H36  H  HNH1   0   0.405  -17.3839   7.2014  14.7218
 H9U  H37  H  HNH1   0   0.391  -17.8794  11.2706  15.1396
 H9U  H38  H  HOH1   0   0.464  -20.1817   1.9339  12.1042
 H9U  H39  H  HOH1   0   0.448  -11.8328   6.3717   7.7431
 H9U  H40  H  HOH1   0   0.459  -11.6636   8.6501   9.8677
 H9U  H41  H  HOH1   0   0.455  -15.3412   0.1829  11.0006
 H9U  H42  H  HOH1   0   0.465  -14.2060  10.1911  11.9352
 H9U  C35  C  C      0   0.527  -20.1724   5.3238  15.2241
 H9U  O13  O  O      0  -0.496  -15.5048   9.3307  15.7826
 H9U  C37  C  C      0   0.511  -15.4465   3.4622   7.9383
 H9U  O14  O  O      0  -0.626  -14.3574  11.3359  13.0914

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
 H9U  O12  C37  double  1.221  0.020  1.221
 H9U  C37  C41  single  1.509  0.020  1.509
 H9U  C37  N19  single  1.350  0.020  1.350
 H9U  O06  C29  single  1.403  0.020  1.403
 H9U  N19  C27  single  1.439  0.020  1.439
 H9U  C27  C29  single  1.526  0.020  1.526
 H9U  C27  C25  single  1.536  0.020  1.536
 H9U  C29  C30  single  1.523  0.020  1.523
 H9U  C30  O07  single  1.409  0.020  1.409
 H9U  C30  C31  single  1.531  0.020  1.531
 H9U  O09  C34  single  1.396  0.020  1.396
 H9U  O01  C25  single  1.381  0.020  1.381
 H9U  O01  C22  single  1.415  0.020  1.415
 H9U  C25  O03  single  1.398  0.020  1.398
 H9U  O03  C31  single  1.415  0.020  1.415
 H9U  C31  C34  single  1.516  0.020  1.516
 H9U  O08  C33  single  1.409  0.020  1.409
 H9U  C38  C32  single  1.523  0.020  1.523
 H9U  C33  C26  single  1.515  0.020  1.515
 H9U  C26  C22  single  1.538  0.020  1.538
 H9U  C26  O02  single  1.416  0.020  1.416
 H9U  C22  C23  single  1.530  0.020  1.530
 H9U  O05  C28  single  1.390  0.020  1.390
 H9U  C23  O04  single  1.405  0.020  1.405
 H9U  C23  C24  single  1.533  0.020  1.533
 H9U  O14  C45  deloc   1.259  0.020  1.259
 H9U  O15  C45  deloc   1.239  0.020  1.239
 H9U  O02  C28  single  1.398  0.020  1.398
 H9U  C32  O04  single  1.411  0.020  1.411
 H9U  C32  C36  single  1.527  0.020  1.527
 H9U  C45  C43  single  1.546  0.020  1.546
 H9U  C28  C24  single  1.527  0.020  1.527
 H9U  C24  N18  single  1.439  0.020  1.439
 H9U  N18  C35  single  1.350  0.020  1.350
 H9U  C36  O11  double  1.223  0.020  1.223
 H9U  C36  N20  single  1.341  0.020  1.341
 H9U  C43  C46  single  1.525  0.020  1.525
 H9U  C43  N21  single  1.454  0.020  1.454
 H9U  N20  C39  single  1.450  0.020  1.450
 H9U  C46  C47  single  1.520  0.020  1.520
 H9U  N21  C42  single  1.339  0.020  1.339
 H9U  C47  C48  single  1.544  0.020  1.544
 H9U  C35  C40  single  1.508  0.020  1.508
 H9U  C35  O10  double  1.222  0.020  1.222
 H9U  C42  O13  double  1.224  0.020  1.224
 H9U  C42  C39  single  1.531  0.020  1.531
 H9U  C48  O17  deloc   1.249  0.020  1.249
 H9U  C48  O16  deloc   1.247  0.020  1.247
 H9U  C39  C44  single  1.518  0.020  1.518
 H9U  C22  H1   single  0.970  0.020  1.090
 H9U  C24  H2   single  0.970  0.020  1.090
 H9U  C26  H3   single  0.970  0.020  1.090
 H9U  C28  H4   single  0.970  0.020  1.090
 H9U  C23  H5   single  0.970  0.020  1.090
 H9U  C25  H6   single  0.970  0.020  1.090
 H9U  C27  H7   single  0.970  0.020  1.090
 H9U  C29  H8   single  0.970  0.020  1.090
 H9U  C30  H9   single  0.970  0.020  1.090
 H9U  C31  H10  single  0.970  0.020  1.090
 H9U  C32  H11  single  0.970  0.020  1.090
 H9U  C33  H12  single  0.970  0.020  1.090
 H9U  C33  H13  single  0.970  0.020  1.090
 H9U  C34  H14  single  0.970  0.020  1.090
 H9U  C34  H15  single  0.970  0.020  1.090
 H9U  C38  H16  single  0.970  0.020  1.090
 H9U  C38  H17  single  0.970  0.020  1.090
 H9U  C38  H18  single  0.970  0.020  1.090
 H9U  C39  H19  single  0.970  0.020  1.090
 H9U  C40  H20  single  0.970  0.020  1.090
 H9U  C40  H21  single  0.970  0.020  1.090
 H9U  C40  H22  single  0.970  0.020  1.090
 H9U  C41  H23  single  0.970  0.020  1.090
 H9U  C41  H24  single  0.970  0.020  1.090
 H9U  C41  H25  single  0.970  0.020  1.090
 H9U  C43  H26  single  0.970  0.020  1.090
 H9U  C44  H27  single  0.970  0.020  1.090
 H9U  C44  H28  single  0.970  0.020  1.090
 H9U  C44  H29  single  0.970  0.020  1.090
 H9U  C46  H30  single  0.970  0.020  1.090
 H9U  C46  H31  single  0.970  0.020  1.090
 H9U  C47  H32  single  0.970  0.020  1.090
 H9U  C47  H33  single  0.970  0.020  1.090
 H9U  N18  H34  single  0.860  0.020  1.020
 H9U  N19  H35  single  0.860  0.020  1.020
 H9U  N20  H36  single  0.860  0.020  1.020
 H9U  N21  H37  single  0.890  0.020  1.040
 H9U  O05  H38  single  0.850  0.020  0.980
 H9U  O06  H39  single  0.850  0.020  0.980
 H9U  O07  H40  single  0.850  0.020  0.980
 H9U  O08  H41  single  0.850  0.020  0.980
 H9U  O09  H42  single  0.850  0.020  0.980

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
 H9U  H1   C22  O01  111.08  3.000
 H9U  H1   C22  C23  108.60  3.000
 H9U  O01  C22  C23  108.63  3.000
 H9U  H1   C22  C26  109.61  3.000
 H9U  C23  C22  C26  110.42  3.000
 H9U  O01  C22  C26  108.51  3.000
 H9U  H2   C24  N18  107.39  3.000
 H9U  H2   C24  C23  108.35  3.000
 H9U  N18  C24  C23  111.46  3.000
 H9U  H2   C24  C28  107.36  3.000
 H9U  N18  C24  C28  111.31  3.000
 H9U  C23  C24  C28  110.78  3.000
 H9U  H3   C26  O02  110.77  3.000
 H9U  H3   C26  C33  108.77  3.000
 H9U  O02  C26  C33  106.26  3.000
 H9U  H3   C26  C22  107.61  3.000
 H9U  O02  C26  C22  111.17  3.000
 H9U  C33  C26  C22  112.28  3.000
 H9U  H4   C28  O05  111.44  3.000
 H9U  H4   C28  O02  105.00  3.000
 H9U  O05  C28  O02  113.15  3.000
 H9U  H4   C28  C24  109.45  3.000
 H9U  O02  C28  C24  109.71  3.000
 H9U  O05  C28  C24  108.04  3.000
 H9U  H5   C23  O04  110.39  3.000
 H9U  H5   C23  C24  109.64  3.000
 H9U  O04  C23  C24  110.27  3.000
 H9U  H5   C23  C22  107.89  3.000
 H9U  C24  C23  C22  109.97  3.000
 H9U  O04  C23  C22  108.64  3.000
 H9U  H6   C25  O03  109.40  3.000
 H9U  H6   C25  O01  111.15  3.000
 H9U  O03  C25  O01  108.77  3.000
 H9U  H6   C25  C27  108.90  3.000
 H9U  O03  C25  C27  110.51  3.000
 H9U  O01  C25  C27  108.10  3.000
 H9U  H7   C27  N19  108.44  3.000
 H9U  H7   C27  C29  109.08  3.000
 H9U  N19  C27  C29  110.57  3.000
 H9U  H7   C27  C25  108.20  3.000
 H9U  C29  C27  C25  109.51  3.000
 H9U  N19  C27  C25  110.97  3.000
 H9U  H8   C29  O06  110.68  3.000
 H9U  H8   C29  C30  107.70  3.000
 H9U  O06  C29  C30  112.13  3.000
 H9U  H8   C29  C27  108.26  3.000
 H9U  C30  C29  C27  109.95  3.000
 H9U  O06  C29  C27  108.07  3.000
 H9U  H9   C30  O07  111.19  3.000
 H9U  H9   C30  C31  108.77  3.000
 H9U  O07  C30  C31  111.90  3.000
 H9U  H9   C30  C29  108.08  3.000
 H9U  C31  C30  C29  109.45  3.000
 H9U  O07  C30  C29  107.35  3.000
 H9U  H10  C31  O03  109.87  3.000
 H9U  H10  C31  C34  107.26  3.000
 H9U  O03  C31  C34  108.79  3.000
 H9U  H10  C31  C30  108.62  3.000
 H9U  C34  C31  C30  113.65  3.000
 H9U  O03  C31  C30  108.63  3.000
 H9U  H11  C32  O04  110.88  3.000
 H9U  H11  C32  C38  108.33  3.000
 H9U  O04  C32  C38  111.25  3.000
 H9U  H11  C32  C36  106.20  3.000
 H9U  O04  C32  C36  109.81  3.000
 H9U  C38  C32  C36  110.23  3.000
 H9U  H13  C33  H12  107.13  3.000
 H9U  H13  C33  O08  110.94  3.000
 H9U  H12  C33  O08  112.04  3.000
 H9U  H13  C33  C26  109.37  3.000
 H9U  H12  C33  C26  108.77  3.000
 H9U  O08  C33  C26  108.54  3.000
 H9U  H15  C34  H14  105.87  3.000
 H9U  H15  C34  O09  112.53  3.000
 H9U  H14  C34  O09  112.35  3.000
 H9U  H15  C34  C31  107.91  3.000
 H9U  H14  C34  C31  107.32  3.000
 H9U  O09  C34  C31  110.58  3.000
 H9U  O11  C36  N20  124.04  3.000
 H9U  N20  C36  C32  115.84  3.000
 H9U  O11  C36  C32  120.12  3.000
 H9U  H18  C38  H17  108.12  3.000
 H9U  H18  C38  H16  107.97  3.000
 H9U  H17  C38  H16  108.67  3.000
 H9U  H18  C38  C32  109.78  3.000
 H9U  H17  C38  C32  111.71  3.000
 H9U  H16  C38  C32  110.49  3.000
 H9U  H19  C39  N20  108.01  3.000
 H9U  H19  C39  C44  109.29  3.000
 H9U  N20  C39  C44  110.66  3.000
 H9U  H19  C39  C42  110.54  3.000
 H9U  C44  C39  C42  111.53  3.000
 H9U  N20  C39  C42  106.73  3.000
 H9U  H22  C40  H21  108.00  3.000
 H9U  H22  C40  H20  108.90  3.000
 H9U  H21  C40  H20  107.47  3.000
 H9U  H22  C40  C35  113.70  3.000
 H9U  H21  C40  C35  108.71  3.000
 H9U  H20  C40  C35  109.86  3.000
 H9U  H25  C41  H24  107.55  3.000
 H9U  H25  C41  H23  107.95  3.000
 H9U  H24  C41  H23  109.06  3.000
 H9U  H25  C41  C37  108.97  3.000
 H9U  H24  C41  C37  112.90  3.000
 H9U  H23  C41  C37  110.26  3.000
 H9U  O13  C42  N21  123.95  3.000
 H9U  O13  C42  C39  120.71  3.000
 H9U  N21  C42  C39  115.31  3.000
 H9U  H26  C43  N21  107.95  3.000
 H9U  H26  C43  C46  108.73  3.000
 H9U  N21  C43  C46  109.40  3.000
 H9U  H26  C43  C45  109.56  3.000
 H9U  N21  C43  C45  109.31  3.000
 H9U  C46  C43  C45  111.82  3.000
 H9U  H29  C44  H28  108.37  3.000
 H9U  H29  C44  H27  108.06  3.000
 H9U  H28  C44  H27  108.31  3.000
 H9U  H29  C44  C39  111.35  3.000
 H9U  H28  C44  C39  110.29  3.000
 H9U  H27  C44  C39  110.36  3.000
 H9U  O15  C45  O14  126.71  3.000
 H9U  O15  C45  C43  116.61  3.000
 H9U  O14  C45  C43  116.68  3.000
 H9U  H31  C46  H30  106.53  3.000
 H9U  H31  C46  C47  109.76  3.000
 H9U  H30  C46  C47  110.17  3.000
 H9U  H31  C46  C43  108.41  3.000
 H9U  H30  C46  C43  109.13  3.000
 H9U  C47  C46  C43  112.63  3.000
 H9U  H33  C47  H32  104.96  3.000
 H9U  H33  C47  C48  107.83  3.000
 H9U  H32  C47  C48  107.74  3.000
 H9U  H33  C47  C46  110.37  3.000
 H9U  H32  C47  C46  109.55  3.000
 H9U  C48  C47  C46  115.81  3.000
 H9U  O17  C48  O16  126.66  3.000
 H9U  O16  C48  C47  117.82  3.000
 H9U  O17  C48  C47  115.52  3.000
 H9U  H34  N18  C35  118.23  3.000
 H9U  H34  N18  C24  117.55  3.000
 H9U  C35  N18  C24  123.99  3.000
 H9U  H35  N19  C37  117.96  3.000
 H9U  H35  N19  C27  117.03  3.000
 H9U  C37  N19  C27  124.70  3.000
 H9U  H36  N20  C39  117.90  3.000
 H9U  H36  N20  C36  117.38  3.000
 H9U  C39  N20  C36  123.48  3.000
 H9U  H37  N21  C43  116.94  3.000
 H9U  H37  N21  C42  117.54  3.000
 H9U  C43  N21  C42  122.69  3.000
 H9U  C25  O01  C22  118.49  3.000
 H9U  C28  O02  C26  115.95  3.000
 H9U  C31  O03  C25  113.52  3.000
 H9U  C32  O04  C23  117.76  3.000
 H9U  H38  O05  C28  109.47  3.000
 H9U  H39  O06  C29  107.65  3.000
 H9U  H40  O07  C30  108.65  3.000
 H9U  H41  O08  C33  108.05  3.000
 H9U  H42  O09  C34  107.93  3.000
 H9U  O10  C35  N18  123.17  3.000
 H9U  O10  C35  C40  121.79  3.000
 H9U  N18  C35  C40  115.03  3.000
 H9U  O12  C37  N19  123.38  3.000
 H9U  N19  C37  C41  114.26  3.000
 H9U  O12  C37  C41  122.35  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
 H9U  CONST_01  C40  C35  N18  C24   180.00   0.0  0
 H9U  CONST_02  O10  C35  N18  C24     0.00   0.0  0
 H9U  CONST_03  O12  C37  N19  C27     0.00   0.0  0
 H9U  CONST_04  C41  C37  N19  C27   180.00   0.0  0
 H9U  CONST_05  C39  N20  C36  C32   180.00   0.0  0
 H9U  CONST_06  O11  C36  N20  C39     0.00   0.0  0
 H9U  CONST_07  C43  N21  C42  C39   180.00   0.0  0
 H9U  CONST_08  O13  C42  N21  C43     0.00   0.0  0
 H9U  CONST_09  H36  N20  C36  C32     0.00   0.0  0
 H9U  CONST_10  H37  N21  C42  C39     0.00   0.0  0
 H9U  CONST_11  H34  N18  C35  C40     0.00   0.0  0
 H9U  CONST_12  H35  N19  C37  C41     0.00   0.0  0
 H9U  Var_01    C48  C47  C46  C43  -170.97  30.0  3
 H9U  Var_02    O17  C48  C47  C46  -177.35  30.0  3
 H9U  Var_03    H20  C40  C35  N18   137.41  30.0  3
 H9U  Var_04    H23  C41  C37  N19  -150.84  30.0  3

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
 H9U  chir_01  C22  O01  C26  C23  positiv
 H9U  chir_02  C24  N18  C28  C23  negativ
 H9U  chir_03  C26  O02  C22  C33  negativ
 H9U  chir_04  C28  O02  O05  C24  positiv
 H9U  chir_05  C23  O04  C22  C24  negativ
 H9U  chir_06  C25  O01  O03  C27  positiv
 H9U  chir_07  C27  N19  C29  C25  positiv
 H9U  chir_08  C29  O06  C27  C30  positiv
 H9U  chir_09  C30  O07  C29  C31  negativ
 H9U  chir_10  C31  O03  C30  C34  negativ
 H9U  chir_11  C32  C38  O04  C36  negativ
 H9U  chir_12  C39  N20  C42  C44  positiv
 H9U  chir_13  C43  N21  C46  C45  positiv

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
 H9U  plan-1  C32  0.020
 H9U  plan-1  C36  0.020
 H9U  plan-1  C39  0.020
 H9U  plan-1  N20  0.020
 H9U  plan-1  O11  0.020
 H9U  plan-1  H36  0.020
 H9U  plan-2  C47  0.020
 H9U  plan-2  C48  0.020
 H9U  plan-2  O16  0.020
 H9U  plan-2  O17  0.020
 H9U  plan-3  C39  0.020
 H9U  plan-3  C42  0.020
 H9U  plan-3  C43  0.020
 H9U  plan-3  N21  0.020
 H9U  plan-3  H37  0.020
 H9U  plan-3  O13  0.020
 H9U  plan-4  C24  0.020
 H9U  plan-4  C40  0.020
 H9U  plan-4  N18  0.020
 H9U  plan-4  O10  0.020
 H9U  plan-4  H34  0.020
 H9U  plan-4  C35  0.020
 H9U  plan-5  C27  0.020
 H9U  plan-5  C41  0.020
 H9U  plan-5  N19  0.020
 H9U  plan-5  O12  0.020
 H9U  plan-5  H35  0.020
 H9U  plan-5  C37  0.020
 H9U  plan-6  C43  0.020
 H9U  plan-6  C45  0.020
 H9U  plan-6  O15  0.020
 H9U  plan-6  O14  0.020

