# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon Aug  1 13:08:11 2022
#   Inital geometry file: a 157 line input string
#   Ligand name: ~{N}-[(1~{R},2~{R},3~{R},4~{S},5~{R})-4-[(2~{R},6~{S})-6-(aminomethyl)oxan-2-yl]oxy-5-azanyl-2-[(2~{R},4~{S},5~{R})-5-methyl-4-(methylamino)-5-oxidanyl-oxan-2-yl]oxy-3-oxidanyl-cyclohexyl]-1,1,1-tris(fluoranyl)methanesulfonamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CN[C@H]1C[C@H](OC[C@]1(C)O)O[C@H]2[C@H](O)[C@@H](O[C@@H]3CCC[C@@H](CN)O3)[C@H](N)C[C@H]2N[S](=O)(=O)C(F)(F)F
#
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
 HJR  HJR  "N-[(1R,2R,3R,4S,5R)-4-[(2R,6S)-6-(aminomethyl)oxan-2-yl]oxy-5-azanyl-2-[(2R,4S,5R}-5-methyl-4-(methylamino)-5-oxidanyl-oxan-2-yl]oxy-3-oxidanyl-cyclohexyl]-1,1,1-tris(fluoranyl)methanesulfonamide"
  ligand  73  36  .  2022-08-10  2022-08-10
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_HJR
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
 HJR  F2   F  F     0  -0.281  192.5032  93.7695  -13.1282
 HJR  F1   F  F     0  -0.277  194.0828  94.9764  -13.9631
 HJR  C6   C  CT    0   0.844  193.2864  93.9428  -14.1838
 HJR  O1   O  OS    0  -0.627  195.0475  92.7084  -15.6765
 HJR  C11  C  CH1   0   0.255  189.9487  87.0405  -11.3330
 HJR  C12  C  CH1   0  -0.108  192.4586  90.5508  -13.7832
 HJR  C13  C  CH1   0   0.263  190.7466  89.3608  -16.3509
 HJR  C21  C  CH2   0  -0.463  188.5265  86.6208  -10.9827
 HJR  C22  C  CH2   0  -0.455  192.9999  89.1625  -13.4900
 HJR  C23  C  CH2   0  -0.491  191.1546  89.6827  -17.7836
 HJR  C31  C  CH2   0  -0.451  188.2356  86.7958   -9.4974
 HJR  C32  C  CH1   0  -0.128  192.3221  88.5915  -12.2312
 HJR  C33  C  CH1   0  -0.096  190.0707  90.3786  -18.6120
 HJR  C41  C  CH2   0  -0.444  189.3199  86.1071   -8.6756
 HJR  C42  C  CH1   0   0.006  190.9011  89.1663  -12.0741
 HJR  C43  C  CT    0   0.195  188.7524  89.5935  -18.4620
 HJR  C51  C  CH1   0   0.043  190.6949  86.5899   -9.1084
 HJR  C52  C  CH1   0  -0.011  190.2412  89.3833  -13.4430
 HJR  C53  C  CH2   0  -0.177  188.4559  89.4065  -16.9761
 HJR  C61  C  CH2   0  -0.299  191.8240  85.8612   -8.4082
 HJR  C62  C  CH1   0   0.032  190.9640  90.5152  -14.1841
 HJR  C83  C  CH3   0  -0.705  187.5687  90.2833  -19.1330
 HJR  F3   F  F     0  -0.280  192.5362  94.1919  -15.2464
 HJR  N12  N  NC1   0  -0.774  193.2217  91.2685  -14.7968
 HJR  N32  N  NH2   0  -0.813  193.1085  88.9495  -11.0594
 HJR  N33  N  NH1   0  -0.592  189.8734  91.7643  -18.2251
 HJR  N61  N  NH2   0  -0.796  193.1183  86.4184   -8.7690
 HJR  O11  O  O2    0  -0.512  190.0446  88.4354  -11.2121
 HJR  O2   O  OS    0  -0.626  194.9388  92.1497  -13.2121
 HJR  O43  O  OH1   0  -0.673  188.9992  88.3464  -19.0857
 HJR  O51  O  O2    0  -0.507  190.8805  86.3989  -10.5089
 HJR  O52  O  OH1   0  -0.665  188.8979  89.7787  -13.3317
 HJR  O53  O  O2    0  -0.486  189.5003  88.7371  -16.3011
 HJR  O62  O  O2    0  -0.507  190.7749  90.5443  -15.5867
 HJR  S    S  S     0   1.260  194.2943  92.4200  -14.4776
 HJR  H1   H  HCH1  0   0.237  190.1891  86.7119  -12.3511
 HJR  H2   H  HCH1  0   0.284  192.5181  91.1183  -12.8524
 HJR  H3   H  HCH1  0   0.237  191.4449  88.6220  -15.9443
 HJR  H4   H  HCH2  0   0.241  187.8146  87.1747  -11.5984
 HJR  H5   H  HCH2  0   0.232  188.4171  85.5666  -11.2527
 HJR  H6   H  HCH2  0   0.254  192.8441  88.4988  -14.3424
 HJR  H7   H  HCH2  0   0.261  194.0787  89.2093  -13.3299
 HJR  H8   H  HCH2  0   0.256  191.3892  88.7347  -18.2690
 HJR  H9   H  HCH2  0   0.255  192.0869  90.2502  -17.7893
 HJR  H10  H  HCH2  0   0.224  188.1962  87.8581   -9.2418
 HJR  H11  H  HCH2  0   0.239  187.2538  86.3824   -9.2597
 HJR  H12  H  HCH1  0   0.238  192.2526  87.5072  -12.3776
 HJR  H13  H  HCH1  0   0.215  190.3791  90.3058  -19.6704
 HJR  H14  H  HCH2  0   0.235  189.1862  86.3107   -7.6106
 HJR  H15  H  HCH2  0   0.219  189.2529  85.0215   -8.8060
 HJR  H16  H  HCH1  0   0.239  190.9900  90.1385  -11.5755
 HJR  H17  H  HCH1  0   0.203  190.7872  87.6575   -8.8645
 HJR  H18  H  HCH1  0   0.233  190.3249  88.4443  -14.0074
 HJR  H19  H  HCH2  0   0.209  188.2420  90.3781  -16.5196
 HJR  H20  H  HCH2  0   0.233  187.5657  88.7839  -16.8481
 HJR  H21  H  HCH2  0   0.226  191.6801  85.9945   -7.3336
 HJR  H22  H  HCH2  0   0.196  191.7316  84.7831   -8.6043
 HJR  H23  H  HCH1  0   0.261  190.5205  91.4539  -13.8372
 HJR  H24  H  HCH3  0   0.230  187.2697  91.1981  -18.6213
 HJR  H25  H  HCH3  0   0.241  187.7956  90.5280  -20.1725
 HJR  H26  H  HCH3  0   0.243  186.6993  89.6213  -19.1292
 HJR  H27  H  HCH3  0   0.234  190.7469  93.6463  -18.3154
 HJR  H28  H  HCH3  0   0.225  191.7662  92.4297  -17.5764
 HJR  H29  H  HCH3  0   0.193  191.5750  92.4612  -19.3318
 HJR  H30  H  HNC1  0   0.449  192.8883  91.2302  -15.7532
 HJR  H31  H  HNH2  0   0.353  192.7213  88.5044  -10.2343
 HJR  H32  H  HNH2  0   0.343  194.0357  88.5515  -11.1533
 HJR  H34  H  HNH1  0   0.356  189.1510  92.1540  -18.8155
 HJR  H36  H  HNH2  0   0.351  193.8353  86.0209   -8.1763
 HJR  H37  H  HNH2  0   0.343  193.3560  86.1420   -9.7125
 HJR  H39  H  HOH1  0   0.444  188.2134  87.7963  -18.9942
 HJR  H40  H  HOH1  0   0.450  188.3937  89.0614  -12.9369
 HJR  C93  C  CH3   0  -0.531  191.0475  92.6008  -18.3775

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
 HJR  O43  C43  single  1.416  0.020  1.416
 HJR  C43  C33  single  1.542  0.020  1.542
 HJR  C43  C83  single  1.526  0.020  1.526
 HJR  C43  C53  single  1.527  0.020  1.527
 HJR  C33  C23  single  1.531  0.020  1.531
 HJR  C33  N33  single  1.452  0.020  1.452
 HJR  C93  N33  single  1.450  0.020  1.450
 HJR  C23  C13  single  1.524  0.020  1.524
 HJR  C53  O53  single  1.412  0.020  1.412
 HJR  C13  O53  single  1.395  0.020  1.395
 HJR  C13  O62  single  1.409  0.020  1.409
 HJR  O1   S    double  1.445  0.020  1.445
 HJR  F3   C6   single  1.324  0.020  1.324
 HJR  O62  C62  single  1.416  0.020  1.416
 HJR  N12  S    single  1.606  0.020  1.606
 HJR  N12  C12  single  1.458  0.020  1.458
 HJR  S    C6   single  1.850  0.020  1.850
 HJR  S    O2   double  1.446  0.020  1.446
 HJR  F1   C6   single  1.323  0.020  1.323
 HJR  C6   F2   single  1.326  0.020  1.326
 HJR  C62  C12  single  1.548  0.020  1.548
 HJR  C62  C52  single  1.534  0.020  1.534
 HJR  C12  C22  single  1.519  0.020  1.519
 HJR  O52  C52  single  1.405  0.020  1.405
 HJR  C52  C42  single  1.535  0.020  1.535
 HJR  C22  C32  single  1.540  0.020  1.540
 HJR  C42  C32  single  1.541  0.020  1.541
 HJR  C42  O11  single  1.418  0.020  1.418
 HJR  C32  N32  single  1.456  0.020  1.456
 HJR  C11  O11  single  1.403  0.020  1.403
 HJR  C11  C21  single  1.524  0.020  1.524
 HJR  C11  O51  single  1.400  0.020  1.400
 HJR  C21  C31  single  1.524  0.020  1.524
 HJR  O51  C51  single  1.426  0.020  1.426
 HJR  C31  C41  single  1.525  0.020  1.525
 HJR  C51  C41  single  1.520  0.020  1.520
 HJR  C51  C61  single  1.515  0.020  1.515
 HJR  C61  N61  single  1.455  0.020  1.455
 HJR  C11  H1   single  0.970  0.020  1.090
 HJR  C12  H2   single  0.970  0.020  1.090
 HJR  C13  H3   single  0.970  0.020  1.090
 HJR  C21  H4   single  0.970  0.020  1.090
 HJR  C21  H5   single  0.970  0.020  1.090
 HJR  C22  H6   single  0.970  0.020  1.090
 HJR  C22  H7   single  0.970  0.020  1.090
 HJR  C23  H8   single  0.970  0.020  1.090
 HJR  C23  H9   single  0.970  0.020  1.090
 HJR  C31  H10  single  0.970  0.020  1.090
 HJR  C31  H11  single  0.970  0.020  1.090
 HJR  C32  H12  single  0.970  0.020  1.090
 HJR  C33  H13  single  0.970  0.020  1.090
 HJR  C41  H14  single  0.970  0.020  1.090
 HJR  C41  H15  single  0.970  0.020  1.090
 HJR  C42  H16  single  0.970  0.020  1.090
 HJR  C51  H17  single  0.970  0.020  1.090
 HJR  C52  H18  single  0.970  0.020  1.090
 HJR  C53  H19  single  0.970  0.020  1.090
 HJR  C53  H20  single  0.970  0.020  1.090
 HJR  C61  H21  single  0.970  0.020  1.090
 HJR  C61  H22  single  0.970  0.020  1.090
 HJR  C62  H23  single  0.970  0.020  1.090
 HJR  C83  H24  single  0.970  0.020  1.090
 HJR  C83  H25  single  0.970  0.020  1.090
 HJR  C83  H26  single  0.970  0.020  1.090
 HJR  C93  H27  single  0.970  0.020  1.090
 HJR  C93  H28  single  0.970  0.020  1.090
 HJR  C93  H29  single  0.970  0.020  1.090
 HJR  N12  H30  single  0.860  0.020  1.020
 HJR  N32  H31  single  0.890  0.020  1.040
 HJR  N32  H32  single  0.890  0.020  1.040
 HJR  N33  H34  single  0.890  0.020  1.040
 HJR  N61  H36  single  0.890  0.020  1.040
 HJR  N61  H37  single  0.890  0.020  1.040
 HJR  O43  H39  single  0.850  0.020  0.980
 HJR  O52  H40  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
 HJR  S    C6   F3   109.64  3.000
 HJR  S    C6   F1   109.97  3.000
 HJR  F3   C6   F1   109.13  3.000
 HJR  F1   C6   F2   108.96  3.000
 HJR  S    C6   F2   109.92  3.000
 HJR  F3   C6   F2   109.19  3.000
 HJR  H1   C11  O51  105.27  3.000
 HJR  H1   C11  O11  111.28  3.000
 HJR  O51  C11  O11  111.06  3.000
 HJR  H1   C11  C21  109.61  3.000
 HJR  O51  C11  C21  111.09  3.000
 HJR  O11  C11  C21  108.53  3.000
 HJR  H2   C12  N12  107.97  3.000
 HJR  H2   C12  C62  106.58  3.000
 HJR  N12  C12  C62  109.68  3.000
 HJR  H2   C12  C22  106.93  3.000
 HJR  C62  C12  C22  111.91  3.000
 HJR  N12  C12  C22  113.43  3.000
 HJR  H3   C13  O62  110.64  3.000
 HJR  H3   C13  O53  104.77  3.000
 HJR  O62  C13  O53  111.98  3.000
 HJR  H3   C13  C23  108.71  3.000
 HJR  O62  C13  C23  109.09  3.000
 HJR  O53  C13  C23  111.55  3.000
 HJR  H5   C21  H4   106.53  3.000
 HJR  H5   C21  C31  109.40  3.000
 HJR  H4   C21  C31  111.52  3.000
 HJR  H5   C21  C11  107.59  3.000
 HJR  H4   C21  C11  109.83  3.000
 HJR  C31  C21  C11  111.76  3.000
 HJR  H7   C22  H6   106.36  3.000
 HJR  H7   C22  C32  109.33  3.000
 HJR  H6   C22  C32  110.50  3.000
 HJR  H7   C22  C12  109.96  3.000
 HJR  H6   C22  C12  110.75  3.000
 HJR  C32  C22  C12  109.87  3.000
 HJR  H9   C23  H8   105.42  3.000
 HJR  H9   C23  C33  111.44  3.000
 HJR  H8   C23  C33  107.85  3.000
 HJR  H9   C23  C13  110.09  3.000
 HJR  H8   C23  C13  107.00  3.000
 HJR  C33  C23  C13  114.52  3.000
 HJR  H11  C31  H10  106.54  3.000
 HJR  H11  C31  C41  110.56  3.000
 HJR  H10  C31  C41  109.78  3.000
 HJR  H11  C31  C21  109.91  3.000
 HJR  H10  C31  C21  110.26  3.000
 HJR  C41  C31  C21  109.74  3.000
 HJR  H12  C32  N32  112.64  3.000
 HJR  H12  C32  C42  108.91  3.000
 HJR  N32  C32  C42  108.93  3.000
 HJR  H12  C32  C22  106.58  3.000
 HJR  N32  C32  C22  109.21  3.000
 HJR  C42  C32  C22  110.55  3.000
 HJR  H13  C33  N33  110.86  3.000
 HJR  H13  C33  C43  107.35  3.000
 HJR  N33  C33  C43  110.11  3.000
 HJR  H13  C33  C23  106.90  3.000
 HJR  N33  C33  C23  112.68  3.000
 HJR  C43  C33  C23  108.74  3.000
 HJR  H15  C41  H14  107.05  3.000
 HJR  H15  C41  C51  109.64  3.000
 HJR  H14  C41  C51  109.21  3.000
 HJR  H15  C41  C31  109.87  3.000
 HJR  H14  C41  C31  110.75  3.000
 HJR  C51  C41  C31  110.26  3.000
 HJR  H16  C42  O11  103.27  3.000
 HJR  H16  C42  C52  108.37  3.000
 HJR  O11  C42  C52  110.81  3.000
 HJR  H16  C42  C32  107.60  3.000
 HJR  O11  C42  C32  115.26  3.000
 HJR  C52  C42  C32  111.00  3.000
 HJR  O43  C43  C83  109.86  3.000
 HJR  C83  C43  C53  109.44  3.000
 HJR  O43  C43  C53  110.77  3.000
 HJR  C53  C43  C33  108.86  3.000
 HJR  C83  C43  C33  112.99  3.000
 HJR  O43  C43  C33  104.87  3.000
 HJR  H17  C51  O51  109.71  3.000
 HJR  H17  C51  C61  107.58  3.000
 HJR  O51  C51  C61  107.00  3.000
 HJR  H17  C51  C41  108.75  3.000
 HJR  C61  C51  C41  112.94  3.000
 HJR  O51  C51  C41  110.79  3.000
 HJR  H18  C52  O52  110.74  3.000
 HJR  H18  C52  C62  110.27  3.000
 HJR  O52  C52  C62  106.33  3.000
 HJR  H18  C52  C42  107.73  3.000
 HJR  O52  C52  C42  112.35  3.000
 HJR  C62  C52  C42  109.43  3.000
 HJR  H20  C53  H19  107.30  3.000
 HJR  H20  C53  O53  106.03  3.000
 HJR  H19  C53  O53  111.46  3.000
 HJR  H20  C53  C43  109.98  3.000
 HJR  H19  C53  C43  109.58  3.000
 HJR  O53  C53  C43  112.31  3.000
 HJR  H22  C61  H21  106.49  3.000
 HJR  H22  C61  N61  113.96  3.000
 HJR  H21  C61  N61  108.33  3.000
 HJR  H22  C61  C51  109.05  3.000
 HJR  H21  C61  C51  107.32  3.000
 HJR  N61  C61  C51  111.36  3.000
 HJR  H23  C62  O62  104.02  3.000
 HJR  H23  C62  C52  106.78  3.000
 HJR  O62  C62  C52  115.53  3.000
 HJR  H23  C62  C12  106.83  3.000
 HJR  C52  C62  C12  110.30  3.000
 HJR  O62  C62  C12  112.65  3.000
 HJR  H26  C83  H25  107.73  3.000
 HJR  H26  C83  H24  106.77  3.000
 HJR  H25  C83  H24  108.42  3.000
 HJR  H26  C83  C43  109.99  3.000
 HJR  H25  C83  C43  111.03  3.000
 HJR  H24  C83  C43  112.69  3.000
 HJR  H30  N12  S    115.75  3.000
 HJR  H30  N12  C12  117.74  3.000
 HJR  S    N12  C12  124.37  3.000
 HJR  H32  N32  H31  104.61  3.000
 HJR  H32  N32  C32  108.85  3.000
 HJR  H31  N32  C32  109.91  3.000
 HJR  H34  N33  C93  107.16  3.000
 HJR  H34  N33  C33  108.01  3.000
 HJR  C93  N33  C33  114.37  3.000
 HJR  H37  N61  H36  105.82  3.000
 HJR  H37  N61  C61  109.62  3.000
 HJR  H36  N61  C61  109.56  3.000
 HJR  C42  O11  C11  120.08  3.000
 HJR  H39  O43  C43  108.59  3.000
 HJR  C51  O51  C11  115.48  3.000
 HJR  H40  O52  C52  108.90  3.000
 HJR  C53  O53  C13  115.59  3.000
 HJR  C62  O62  C13  121.52  3.000
 HJR  O2   S    N12  109.74  3.000
 HJR  O2   S    O1   122.09  3.000
 HJR  N12  S    O1   109.05  3.000
 HJR  O2   S    C6   104.94  3.000
 HJR  N12  S    C6   104.95  3.000
 HJR  O1   S    C6   104.57  3.000
 HJR  H29  C93  H28  107.56  3.000
 HJR  H29  C93  H27  107.68  3.000
 HJR  H28  C93  H27  106.90  3.000
 HJR  H29  C93  N33  113.99  3.000
 HJR  H28  C93  N33  111.49  3.000
 HJR  H27  C93  N33  108.92  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
 HJR  Var_01  C41  C31  C21  C11   -51.80  30.0  1
 HJR  Var_02  C43  C53  O53  C13    59.22  30.0  1
 HJR  Var_03  C51  C41  C31  C21    53.05  30.0  1
 HJR  Var_04  H10  C31  C21  C11    69.25  30.0  1
 HJR  Var_05  H11  C31  C21  C11  -173.59  30.0  1
 HJR  Var_06  H19  C53  O53  C13   -64.18  30.0  1
 HJR  Var_07  H20  C53  O53  C13   179.36  30.0  1
 HJR  Var_08  H14  C41  C31  C21   174.04  30.0  1
 HJR  Var_09  H15  C41  C31  C21   -67.90  30.0  1
 HJR  Var_10  H4   C21  C31  C41  -175.16  30.0  1
 HJR  Var_11  H5   C21  C31  C41    67.25  30.0  1
 HJR  Var_12  H10  C31  C41  C51   -68.28  30.0  1
 HJR  Var_13  H11  C31  C41  C51   174.46  30.0  1
 HJR  Var_14  C12  N12  S    C6    -80.18  30.0  2
 HJR  Var_15  C12  N12  S    O1    168.25  30.0  2
 HJR  Var_16  O2   S    N12  C12    32.12  30.0  3
 HJR  Var_17  H27  C93  N33  C33   165.56  30.0  3
 HJR  Var_18  H28  C93  N33  C33   -76.72  30.0  3
 HJR  Var_19  H29  C93  N33  C33    45.30  30.0  3
 HJR  Var_20  H36  N61  C61  C51   170.63  30.0  3
 HJR  Var_21  H37  N61  C61  C51   -73.66  30.0  3
 HJR  Var_22  O1   S    C6   F2    177.34  30.0  3
 HJR  Var_23  N12  S    C6   F2     62.60  30.0  3
 HJR  Var_24  O2   S    C6   F2    -53.06  30.0  3
 HJR  Var_25  O1   S    C6   F1    -62.70  30.0  3
 HJR  Var_26  N12  S    C6   F1   -177.44  30.0  3
 HJR  Var_27  O2   S    C6   F1     66.90  30.0  3
 HJR  Var_28  F3   C6   S    O1     57.29  30.0  3
 HJR  Var_29  N12  S    C6   F3    -57.44  30.0  3
 HJR  Var_30  O2   S    C6   F3   -173.10  30.0  3
 HJR  Var_31  H30  N12  S    C6     82.71  30.0  2
 HJR  Var_32  H30  N12  S    O1    -28.86  30.0  2
 HJR  Var_33  H30  N12  S    O2   -164.99  30.0  2

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
 HJR  chir_01  C11  O11  C21  O51  positiv
 HJR  chir_02  C12  N12  C62  C22  negativ
 HJR  chir_03  C13  O53  O62  C23  positiv
 HJR  chir_04  C32  N32  C22  C42  positiv
 HJR  chir_05  C33  C43  C23  N33  positiv
 HJR  chir_06  C42  O11  C52  C32  positiv
 HJR  chir_07  C43  C33  C83  C53  positiv
 HJR  chir_08  C51  O51  C41  C61  negativ
 HJR  chir_09  C52  O52  C62  C42  negativ
 HJR  chir_10  C62  O62  C12  C52  positiv

