# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Apr 11 17:04:40 2020
#   Inital geometry file: a 173 line input string
#   Ligand name: 2-[1-[(2~{R})-2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-5-methyl-6-(1,3-oxazol-2-yl)-2,4-bis(oxidanylidene)thieno[2,3-d]pyrimidin-3-yl]-2-methyl-propanamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COc1ccccc1[C@H](CN2C(=O)N(C(=O)c3c(C)c(sc23)c4occn4)C(C)(C)C(N)=O)OC5CCOCC5
#
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
 6U3  6U3  2-[1-[(2~{R})-2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-5-methyl-6-(1,3-oxazol-2-yl)-2,4-bis(oxidanylidene)thieno[2,3-d]pyrimidin-3-yl]-2-methyl-propanamide  ligand  72  40  .  2021-08-05  2022-09-22
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_6U3
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
 6U3  OAX  O  O     0  -0.418   3.4075   3.2577   1.9143
 6U3  CAL  C  CR15  0  -0.040   4.3654   4.2078   2.0637
 6U3  CAK  C  CR15  0  -0.191   5.3913   3.8697   1.2590
 6U3  NAT  N  N     0  -0.443   5.0798   2.7039   0.5955
 6U3  CBC  C  CR5   0   0.530   3.9011   2.3873   1.0201
 6U3  CBE  C  CR5   0  -0.376   3.0540   1.2710   0.6820
 6U3  CBA  C  CR5   0   0.193   3.2851   0.2088  -0.1475
 6U3  CAB  C  CH3   0  -0.748   4.5456  -0.0348  -0.9080
 6U3  SAY  S  S2    0   0.298   1.4682   1.2349   1.4090
 6U3  CBH  C  CR56  0   0.140   1.1139  -0.2290   0.6068
 6U3  CBI  C  CR56  0  -0.052   2.1510  -0.6641  -0.1753
 6U3  CBF  C  CR6   0   0.573   1.9894  -1.8781  -0.9454
 6U3  OAG  O  O     0  -0.426   2.7423  -2.2173  -1.8311
 6U3  NBM  N  NR6   0  -0.636   0.8745  -2.6506  -0.5784
 6U3  CBN  C  CT    0  -0.018   0.6762  -4.0242  -1.1301
 6U3  CAD  C  CH3   0  -0.636  -0.0870  -3.9642  -2.4459
 6U3  CAC  C  CH3   0  -0.676   1.9952  -4.7954  -1.3334
 6U3  CAZ  C  C     0   0.529  -0.0673  -4.8840  -0.0812
 6U3  OAF  O  O     0  -0.472  -0.9527  -5.6533  -0.4102
 6U3  NAE  N  NH2   0  -0.798   0.4401  -4.8359   1.1597
 6U3  CBG  C  CR6   0   0.769  -0.2312  -2.1081   0.0704
 6U3  OAH  O  O     0  -0.453  -1.3021  -2.6738   0.0906
 6U3  NBL  N  NR6   0  -0.592  -0.0635  -0.9004   0.7142
 6U3  CAS  C  CH2   0  -0.368  -1.2208  -0.3035   1.3729
 6U3  CBK  C  CH1   0   0.025  -2.0659   0.5102   0.3881
 6U3  OAW  O  O2    0  -0.495  -1.1984   1.4220  -0.2257
 6U3  CBJ  C  CH1   0   0.056  -1.3028   1.5754  -1.6266
 6U3  CAQ  C  CH2   0  -0.479   0.0417   2.0558  -2.1480
 6U3  CAO  C  CH2   0  -0.186  -0.0476   2.3136  -3.6457
 6U3  OAV  O  O2    0  -0.482  -1.0701   3.2306  -3.9669
 6U3  CAP  C  CH2   0  -0.187  -2.3389   2.7800  -3.5449
 6U3  CAR  C  CH2   0  -0.475  -2.3912   2.5581  -2.0390
 6U3  CBD  C  CR6   0  -0.030  -3.1973   1.1920   1.1268
 6U3  CAN  C  CR16  0  -0.288  -3.1053   2.5230   1.5044
 6U3  CAJ  C  CR16  0  -0.269  -4.1330   3.1486   2.2007
 6U3  CAI  C  CR16  0  -0.250  -5.2693   2.4277   2.5261
 6U3  CAM  C  CR16  0  -0.379  -5.3845   1.0904   2.1649
 6U3  CBB  C  CR6   0   0.365  -4.3499   0.4696   1.4703
 6U3  OAU  O  O2    0  -0.469  -4.3703  -0.8222   1.0886
 6U3  CAA  C  CH3   0  -0.436  -5.5139  -1.6026   1.3704
 6U3  H1   H  HCR5  0   0.301   4.1688   5.0159   2.7469
 6U3  H2   H  HCR5  0   0.272   6.3277   4.3817   1.1096
 6U3  H3   H  HCH3  0   0.253   4.9322  -1.0326  -0.7036
 6U3  H4   H  HCH3  0   0.255   4.3658   0.0242  -1.9815
 6U3  H5   H  HCH3  0   0.265   5.3080   0.6931  -0.6501
 6U3  H6   H  HCH3  0   0.243   0.4670  -3.3552  -3.1593
 6U3  H7   H  HCH3  0   0.242  -0.1864  -4.9617  -2.8707
 6U3  H8   H  HCH3  0   0.247  -1.0842  -3.5459  -2.3309
 6U3  H9   H  HCH3  0   0.247   2.6851  -4.6788  -0.4990
 6U3  H10  H  HCH3  0   0.252   1.7505  -5.8557  -1.4122
 6U3  H11  H  HCH3  0   0.266   2.4999  -4.5125  -2.2496
 6U3  H12  H  HNH2  0   0.405   1.1998  -4.2305   1.4196
 6U3  H13  H  HNH2  0   0.404   0.0517  -5.4185   1.8833
 6U3  H14  H  HCH2  0   0.306  -1.8131  -1.0904   1.8310
 6U3  H15  H  HCH2  0   0.290  -0.8610   0.3325   2.1847
 6U3  H16  H  HCH1  0   0.250  -2.4866  -0.1780  -0.3559
 6U3  H17  H  HCH1  0   0.206  -1.5264   0.5989  -2.0843
 6U3  H18  H  HCH2  0   0.234   0.3335   2.9713  -1.6251
 6U3  H19  H  HCH2  0   0.239   0.8177   1.3089  -1.9580
 6U3  H20  H  HCH2  0   0.242   0.8882   2.7327  -4.0176
 6U3  H21  H  HCH2  0   0.199  -0.2108   1.3611  -4.1717
 6U3  H22  H  HCH2  0   0.241  -3.0640   3.5379  -3.8446
 6U3  H23  H  HCH2  0   0.201  -2.6065   1.8478  -4.0649
 6U3  H24  H  HCH2  0   0.242  -3.3828   2.1900  -1.7632
 6U3  H25  H  HCH2  0   0.231  -2.2390   3.5087  -1.5192
 6U3  H26  H  HCR6  0   0.252  -2.2196   3.0849   1.2398
 6U3  H27  H  HCR6  0   0.251  -4.0419   4.1890   2.4826
 6U3  H28  H  HCR6  0   0.258  -6.0800   2.8989   3.0664
 6U3  H29  H  HCR6  0   0.280  -6.2813   0.5485   2.4337
 6U3  H30  H  HCH3  0   0.229  -5.6974  -1.6856   2.4445
 6U3  H31  H  HCH3  0   0.229  -6.4101  -1.2034   0.8887
 6U3  H32  H  HCH3  0   0.260  -5.3142  -2.5942   0.9723

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
 6U3  CAL  OAX  aromatic  1.358  0.020  1.358
 6U3  CAL  CAK  aromatic  1.347  0.020  1.347
 6U3  CAI  CAJ  aromatic  1.384  0.020  1.384
 6U3  CAI  CAM  aromatic  1.390  0.020  1.390
 6U3  CAJ  CAN  aromatic  1.390  0.020  1.390
 6U3  OAX  CBC  aromatic  1.342  0.020  1.342
 6U3  CAM  CBB  aromatic  1.392  0.020  1.392
 6U3  CAK  NAT  aromatic  1.377  0.020  1.377
 6U3  CAN  CBD  aromatic  1.387  0.020  1.387
 6U3  CBC  NAT  aromatic  1.292  0.020  1.292
 6U3  CBC  CBE  single    1.442  0.020  1.442
 6U3  CBB  CBD  aromatic  1.403  0.020  1.403
 6U3  CBB  OAU  single    1.347  0.020  1.347
 6U3  CBD  CBK  single    1.513  0.020  1.513
 6U3  SAY  CBE  aromatic  1.745  0.020  1.745
 6U3  SAY  CBH  aromatic  1.707  0.020  1.707
 6U3  CBE  CBA  aromatic  1.367  0.020  1.367
 6U3  OAU  CAA  single    1.413  0.020  1.413
 6U3  CAS  CBK  single    1.532  0.020  1.532
 6U3  CAS  NBL  single    1.459  0.020  1.459
 6U3  CBK  OAW  single    1.400  0.020  1.400
 6U3  OAW  CBJ  single    1.413  0.020  1.413
 6U3  CBH  NBL  single    1.360  0.020  1.360
 6U3  CBH  CBI  aromatic  1.370  0.020  1.370
 6U3  CBA  CBI  aromatic  1.432  0.020  1.432
 6U3  CBA  CAB  single    1.492  0.020  1.492
 6U3  NBL  CBG  single    1.379  0.020  1.379
 6U3  CAR  CBJ  single    1.523  0.020  1.523
 6U3  CAR  CAP  single    1.523  0.020  1.523
 6U3  CBI  CBF  single    1.447  0.020  1.447
 6U3  CBJ  CAQ  single    1.520  0.020  1.520
 6U3  CBG  OAH  double    1.211  0.020  1.211
 6U3  CBG  NBM  single    1.392  0.020  1.392
 6U3  CAP  OAV  single    1.411  0.020  1.411
 6U3  CBF  NBM  single    1.405  0.020  1.405
 6U3  CBF  OAG  double    1.211  0.020  1.211
 6U3  CAQ  CAO  single    1.522  0.020  1.522
 6U3  NBM  CBN  single    1.494  0.020  1.494
 6U3  OAV  CAO  single    1.410  0.020  1.410
 6U3  CBN  CAD  single    1.522  0.020  1.522
 6U3  CBN  CAC  single    1.541  0.020  1.541
 6U3  CBN  CAZ  single    1.547  0.020  1.547
 6U3  CAZ  OAF  double    1.218  0.020  1.218
 6U3  CAZ  NAE  single    1.341  0.020  1.341
 6U3  CAL  H1   single    0.930  0.020  1.080
 6U3  CAK  H2   single    0.930  0.020  1.080
 6U3  CAB  H3   single    0.970  0.020  1.090
 6U3  CAB  H4   single    0.970  0.020  1.090
 6U3  CAB  H5   single    0.970  0.020  1.090
 6U3  CAD  H6   single    0.970  0.020  1.090
 6U3  CAD  H7   single    0.970  0.020  1.090
 6U3  CAD  H8   single    0.970  0.020  1.090
 6U3  CAC  H9   single    0.970  0.020  1.090
 6U3  CAC  H10  single    0.970  0.020  1.090
 6U3  CAC  H11  single    0.970  0.020  1.090
 6U3  NAE  H12  single    0.860  0.020  1.020
 6U3  NAE  H13  single    0.860  0.020  1.020
 6U3  CAS  H14  single    0.970  0.020  1.090
 6U3  CAS  H15  single    0.970  0.020  1.090
 6U3  CBK  H16  single    0.970  0.020  1.090
 6U3  CBJ  H17  single    0.970  0.020  1.090
 6U3  CAQ  H18  single    0.970  0.020  1.090
 6U3  CAQ  H19  single    0.970  0.020  1.090
 6U3  CAO  H20  single    0.970  0.020  1.090
 6U3  CAO  H21  single    0.970  0.020  1.090
 6U3  CAP  H22  single    0.970  0.020  1.090
 6U3  CAP  H23  single    0.970  0.020  1.090
 6U3  CAR  H24  single    0.970  0.020  1.090
 6U3  CAR  H25  single    0.970  0.020  1.090
 6U3  CAN  H26  single    0.930  0.020  1.080
 6U3  CAJ  H27  single    0.930  0.020  1.080
 6U3  CAI  H28  single    0.930  0.020  1.080
 6U3  CAM  H29  single    0.930  0.020  1.080
 6U3  CAA  H30  single    0.970  0.020  1.090
 6U3  CAA  H31  single    0.970  0.020  1.090
 6U3  CAA  H32  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
 6U3  CBC  OAX  CAL  105.53  3.000
 6U3  H1   CAL  CAK  134.98  3.000
 6U3  H1   CAL  OAX  117.80  3.000
 6U3  CAK  CAL  OAX  107.22  3.000
 6U3  H2   CAK  NAT  122.14  3.000
 6U3  H2   CAK  CAL  128.71  3.000
 6U3  NAT  CAK  CAL  109.15  3.000
 6U3  CBC  NAT  CAK  104.80  3.000
 6U3  CBE  CBC  NAT  130.44  3.000
 6U3  CBE  CBC  OAX  116.25  3.000
 6U3  NAT  CBC  OAX  113.30  3.000
 6U3  SAY  CBE  CBA  112.98  3.000
 6U3  CBA  CBE  CBC  130.12  3.000
 6U3  SAY  CBE  CBC  116.90  3.000
 6U3  CBI  CBA  CAB  124.04  3.000
 6U3  CAB  CBA  CBE  125.37  3.000
 6U3  CBI  CBA  CBE  110.58  3.000
 6U3  H5   CAB  H4   108.27  3.000
 6U3  H5   CAB  H3   108.69  3.000
 6U3  H4   CAB  H3   107.03  3.000
 6U3  H5   CAB  CBA  111.28  3.000
 6U3  H4   CAB  CBA  110.72  3.000
 6U3  H3   CAB  CBA  110.71  3.000
 6U3  CBH  SAY  CBE   90.60  3.000
 6U3  NBL  CBH  CBI  122.95  3.000
 6U3  CBI  CBH  SAY  112.56  3.000
 6U3  NBL  CBH  SAY  124.49  3.000
 6U3  CBF  CBI  CBH  119.07  3.000
 6U3  CBF  CBI  CBA  127.63  3.000
 6U3  CBH  CBI  CBA  113.27  3.000
 6U3  NBM  CBF  OAG  122.03  3.000
 6U3  OAG  CBF  CBI  123.71  3.000
 6U3  NBM  CBF  CBI  114.26  3.000
 6U3  CBG  NBM  CBN  115.16  3.000
 6U3  CBN  NBM  CBF  120.96  3.000
 6U3  CBG  NBM  CBF  122.53  3.000
 6U3  CAZ  CBN  CAC  102.87  3.000
 6U3  CAZ  CBN  CAD  111.54  3.000
 6U3  CAC  CBN  CAD  109.56  3.000
 6U3  CAZ  CBN  NBM  108.94  3.000
 6U3  CAC  CBN  NBM  113.28  3.000
 6U3  CAD  CBN  NBM  110.46  3.000
 6U3  H8   CAD  H7   108.06  3.000
 6U3  H8   CAD  H6   108.69  3.000
 6U3  H7   CAD  H6   107.64  3.000
 6U3  H8   CAD  CBN  112.55  3.000
 6U3  H7   CAD  CBN  110.30  3.000
 6U3  H6   CAD  CBN  109.46  3.000
 6U3  H11  CAC  H10  107.28  3.000
 6U3  H11  CAC  H9   108.96  3.000
 6U3  H10  CAC  H9   107.55  3.000
 6U3  H11  CAC  CBN  112.30  3.000
 6U3  H10  CAC  CBN  107.68  3.000
 6U3  H9   CAC  CBN  112.80  3.000
 6U3  NAE  CAZ  OAF  123.19  3.000
 6U3  NAE  CAZ  CBN  115.19  3.000
 6U3  OAF  CAZ  CBN  121.14  3.000
 6U3  H13  NAE  H12  117.00  3.000
 6U3  H13  NAE  CAZ  119.87  3.000
 6U3  H12  NAE  CAZ  123.12  3.000
 6U3  NBL  CBG  OAH  120.58  3.000
 6U3  OAH  CBG  NBM  121.87  3.000
 6U3  NBL  CBG  NBM  117.54  3.000
 6U3  CAS  NBL  CBG  118.20  3.000
 6U3  CBG  NBL  CBH  120.06  3.000
 6U3  CAS  NBL  CBH  121.36  3.000
 6U3  H15  CAS  H14  106.74  3.000
 6U3  H15  CAS  CBK  110.50  3.000
 6U3  H14  CAS  CBK  110.80  3.000
 6U3  H15  CAS  NBL  108.21  3.000
 6U3  H14  CAS  NBL  109.06  3.000
 6U3  CBK  CAS  NBL  111.38  3.000
 6U3  H16  CBK  CBD  109.08  3.000
 6U3  H16  CBK  OAW  110.41  3.000
 6U3  CBD  CBK  OAW  112.57  3.000
 6U3  H16  CBK  CAS  108.31  3.000
 6U3  OAW  CBK  CAS  106.62  3.000
 6U3  CBD  CBK  CAS  109.75  3.000
 6U3  CBJ  OAW  CBK  117.35  3.000
 6U3  H17  CBJ  CAR  108.32  3.000
 6U3  H17  CBJ  CAQ  108.50  3.000
 6U3  CAR  CBJ  CAQ  109.59  3.000
 6U3  H17  CBJ  OAW  109.32  3.000
 6U3  CAQ  CBJ  OAW  108.00  3.000
 6U3  CAR  CBJ  OAW  113.03  3.000
 6U3  H19  CAQ  H18  107.41  3.000
 6U3  H19  CAQ  CAO  109.16  3.000
 6U3  H18  CAQ  CAO  110.13  3.000
 6U3  H19  CAQ  CBJ  110.62  3.000
 6U3  H18  CAQ  CBJ  109.66  3.000
 6U3  CAO  CAQ  CBJ  109.82  3.000
 6U3  H21  CAO  H20  107.27  3.000
 6U3  H21  CAO  OAV  110.27  3.000
 6U3  H20  CAO  OAV  107.13  3.000
 6U3  H21  CAO  CAQ  109.41  3.000
 6U3  H20  CAO  CAQ  110.50  3.000
 6U3  OAV  CAO  CAQ  112.13  3.000
 6U3  CAP  OAV  CAO  112.10  3.000
 6U3  H23  CAP  H22  107.28  3.000
 6U3  H23  CAP  CAR  109.60  3.000
 6U3  H22  CAP  CAR  110.49  3.000
 6U3  H23  CAP  OAV  110.35  3.000
 6U3  H22  CAP  OAV  107.08  3.000
 6U3  CAR  CAP  OAV  111.91  3.000
 6U3  H25  CAR  H24  107.39  3.000
 6U3  H25  CAR  CAP  109.78  3.000
 6U3  H24  CAR  CAP  109.25  3.000
 6U3  H25  CAR  CBJ  109.42  3.000
 6U3  H24  CAR  CBJ  111.26  3.000
 6U3  CAP  CAR  CBJ  109.70  3.000
 6U3  CBB  CBD  CAN  118.82  3.000
 6U3  CBB  CBD  CBK  120.11  3.000
 6U3  CAN  CBD  CBK  121.05  3.000
 6U3  H26  CAN  CAJ  119.61  3.000
 6U3  H26  CAN  CBD  119.10  3.000
 6U3  CAJ  CAN  CBD  121.29  3.000
 6U3  H27  CAJ  CAI  120.59  3.000
 6U3  H27  CAJ  CAN  120.07  3.000
 6U3  CAI  CAJ  CAN  119.35  3.000
 6U3  H28  CAI  CAM  119.11  3.000
 6U3  H28  CAI  CAJ  120.36  3.000
 6U3  CAM  CAI  CAJ  120.53  3.000
 6U3  H29  CAM  CBB  121.11  3.000
 6U3  H29  CAM  CAI  119.09  3.000
 6U3  CBB  CAM  CAI  119.81  3.000
 6U3  OAU  CBB  CAM  123.90  3.000
 6U3  OAU  CBB  CBD  115.90  3.000
 6U3  CAM  CBB  CBD  120.20  3.000
 6U3  CAA  OAU  CBB  119.04  3.000
 6U3  H32  CAA  H31  108.81  3.000
 6U3  H32  CAA  H30  108.75  3.000
 6U3  H31  CAA  H30  108.86  3.000
 6U3  H32  CAA  OAU  106.39  3.000
 6U3  H31  CAA  OAU  111.96  3.000
 6U3  H30  CAA  OAU  111.95  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
 6U3  CONST_01  NAT  CAK  CAL  OAX    0.00   0.0  0
 6U3  CONST_02  CAK  NAT  CBC  OAX    0.00   0.0  0
 6U3  CONST_03  SAY  CBE  CBC  OAX    0.00   0.0  0
 6U3  CONST_04  CBA  CBE  CBC  OAX  180.00   0.0  0
 6U3  CONST_05  NAT  CBC  OAX  CAL    0.00   0.0  0
 6U3  CONST_06  CBE  CBC  OAX  CAL  180.00   0.0  0
 6U3  CONST_07  CBC  NAT  CAK  CAL    0.00   0.0  0
 6U3  CONST_08  CBC  OAX  CAL  CAK    0.00   0.0  0
 6U3  CONST_09  CBE  CBC  NAT  CAK  180.00   0.0  0
 6U3  CONST_10  SAY  CBE  CBC  NAT  180.00   0.0  0
 6U3  CONST_11  CBA  CBE  CBC  NAT    0.00   0.0  0
 6U3  CONST_12  CBH  SAY  CBE  CBC  180.00   0.0  0
 6U3  CONST_13  CBI  CBA  CBE  CBC  180.00   0.0  0
 6U3  CONST_14  CBI  CBH  SAY  CBE    0.00   0.0  0
 6U3  CONST_15  CBH  CBI  CBA  CBE    0.00   0.0  0
 6U3  CONST_16  CBH  SAY  CBE  CBA    0.00   0.0  0
 6U3  CONST_17  SAY  CBH  CBI  CBA    0.00   0.0  0
 6U3  CONST_18  CBI  CBA  CBE  SAY    0.00   0.0  0
 6U3  CONST_19  CAI  CAJ  CAN  CBD    0.00   0.0  0
 6U3  CONST_20  CAI  CAM  CBB  CBD    0.00   0.0  0
 6U3  CONST_21  CAM  CAI  CAJ  CAN    0.00   0.0  0
 6U3  CONST_22  CAM  CBB  CBD  CAN    0.00   0.0  0
 6U3  CONST_23  CBB  CAM  CAI  CAJ    0.00   0.0  0
 6U3  CONST_24  CBB  CBD  CAN  CAJ    0.00   0.0  0
 6U3  CONST_25  NBM  CBG  NBL  CBH    0.00   0.0  0
 6U3  CONST_28  CAB  CBA  CBE  CBC    0.00   0.0  0
 6U3  CONST_29  SAY  CBE  CBA  CAB  180.00   0.0  0
 6U3  CONST_30  CBH  CBI  CBA  CAB  180.00   0.0  0
 6U3  CONST_31  CBF  CBI  CBA  CAB    0.00   0.0  0
 6U3  CONST_32  CAJ  CAN  CBD  CBK  180.00   0.0  0
 6U3  CONST_33  CAM  CBB  CBD  CBK  180.00   0.0  0
 6U3  CONST_34  OAU  CBB  CBD  CAN  180.00   0.0  0
 6U3  CONST_35  OAU  CBB  CAM  CAI  180.00   0.0  0
 6U3  CONST_36  OAH  CBG  NBL  CBH  180.00   0.0  0
 6U3  CONST_37  CBN  NBM  CBF  CBI  180.00   0.0  0
 6U3  CONST_40  CAS  NBL  CBG  NBM  180.00   0.0  0
 6U3  CONST_41  NBL  CBG  NBM  CBN  180.00   0.0  0
 6U3  CONST_42  H2   CAK  CAL  OAX  180.00   0.0  0
 6U3  CONST_43  H1   CAL  CAK  NAT  180.00   0.0  0
 6U3  CONST_44  H27  CAJ  CAN  CBD  180.00   0.0  0
 6U3  CONST_45  H29  CAM  CBB  CBD  180.00   0.0  0
 6U3  CONST_46  H28  CAI  CAJ  CAN  180.00   0.0  0
 6U3  CONST_47  H26  CAN  CAJ  CAI  180.00   0.0  0
 6U3  CONST_48  CBN  NBM  CBF  OAG    0.00   0.0  0
 6U3  CONST_49  OAH  CBG  NBM  CBN    0.00   0.0  0
 6U3  CONST_50  CAS  NBL  CBG  OAH    0.00   0.0  0
 6U3  CONST_51  H12  NAE  CAZ  CBN    0.00   0.0  0
 6U3  CONST_52  H13  NAE  CAZ  CBN  180.00   0.0  0
 6U3  Var_01    OAV  CAP  CAR  CBJ  -56.56  30.0  1
 6U3  Var_02    OAV  CAO  CAQ  CBJ   56.15  30.0  1
 6U3  Var_03    CAR  CAP  OAV  CAO   59.58  30.0  1
 6U3  Var_04    CBK  CAS  NBL  CBH   88.19  30.0  3
 6U3  Var_05    CAD  CBN  NBM  CBF  -87.89  30.0  3
 6U3  Var_06    H3   CAB  CBA  CBE  126.43  30.0  2
 6U3  Var_07    OAF  CAZ  CBN  NBM  138.81  30.0  3
 6U3  Var_08    H6   CAD  CBN  NBM   58.91  30.0  3
 6U3  Var_09    H9   CAC  CBN  NBM   43.05  30.0  3
 6U3  Var_10    H30  CAA  OAU  CBB  -61.69  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
 6U3  chir_01  CBK  CBD  CAS  OAW  positiv
 6U3  chir_02  CBJ  OAW  CAR  CAQ  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
 6U3  plan-1  OAX  0.020
 6U3  plan-1  CAL  0.020
 6U3  plan-1  CAK  0.020
 6U3  plan-1  NAT  0.020
 6U3  plan-1  CBC  0.020
 6U3  plan-1  CBE  0.020
 6U3  plan-1  H1   0.020
 6U3  plan-1  H2   0.020
 6U3  plan-2  CBK  0.020
 6U3  plan-2  CBD  0.020
 6U3  plan-2  CAN  0.020
 6U3  plan-2  CAJ  0.020
 6U3  plan-2  CAI  0.020
 6U3  plan-2  CAM  0.020
 6U3  plan-2  CBB  0.020
 6U3  plan-2  OAU  0.020
 6U3  plan-2  H26  0.020
 6U3  plan-2  H27  0.020
 6U3  plan-2  H28  0.020
 6U3  plan-2  H29  0.020
 6U3  plan-3  CBC  0.020
 6U3  plan-3  CBE  0.020
 6U3  plan-3  CBA  0.020
 6U3  plan-3  CAB  0.020
 6U3  plan-3  SAY  0.020
 6U3  plan-3  CBH  0.020
 6U3  plan-3  CBI  0.020
 6U3  plan-3  CBF  0.020
 6U3  plan-3  OAG  0.020
 6U3  plan-3  NBM  0.020
 6U3  plan-3  CBN  0.020
 6U3  plan-3  CBG  0.020
 6U3  plan-3  OAH  0.020
 6U3  plan-3  NBL  0.020
 6U3  plan-3  CAS  0.020
 6U3  plan-4  CBN  0.020
 6U3  plan-4  CAZ  0.020
 6U3  plan-4  OAF  0.020
 6U3  plan-4  NAE  0.020
 6U3  plan-4  H12  0.020
 6U3  plan-4  H13  0.020

