# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Tue May 26 08:12:19 2020
#   Inital geometry file: a 183 line input string
#   Ligand name: propyl 2-(acetylamino)-4-O-{3-O-[(1-benzyl-1H-1,2,3-triazol-4-yl)methyl]-beta-D-galactopyranosyl}-2-deoxy-beta-D-glucopyranoside
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCCO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](OCc3cn(Cc4ccccc4)nn3)[C@H]2O)[C@H](O)[C@H]1NC(C)=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
 2XT  2XT  'propyl 2-(acetylamino)-4-O-{3-O-[(1-benzyl-1H-1,2,3-triazol-4-yl)methyl]-beta-D-galactopyranosyl}-2-deoxy-beta-D-glucopyranoside'  ligand  82  42  .  2021-08-04  2021-08-04  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_2XT
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
 2XT  CBI  C  CH3   0  -0.782   8.2858  -2.7263  -1.2854
 2XT  CBH  C  C     0   0.523   7.2453  -2.1707  -0.3460
 2XT  OBJ  O  O     0  -0.493   7.1737  -2.5241   0.8202
 2XT  NBA  N  NH1   0  -0.645   6.3799  -1.2999  -0.9106
 2XT  CBD  C  CH1   0  -0.180   5.3477  -0.6008  -0.1892
 2XT  CAK  C  CH1   0   0.030   4.0075  -0.7403  -0.9206
 2XT  OAZ  O  OH1   0  -0.649   3.5903  -2.0756  -0.9692
 2XT  CAX  C  CH1   0   0.347   5.6972   0.8753  -0.0090
 2XT  OBC  O  O2    0  -0.487   6.8360   0.9720   0.7485
 2XT  CBF  C  CH2   0  -0.137   7.4572   2.2481   0.7573
 2XT  CBG  C  CH2   0  -0.463   8.8236   2.1186   1.3983
 2XT  CAL  C  CH3   0  -0.672   9.5363   3.4620   1.4682
 2XT  OAW  O  O2    0  -0.493   4.6468   1.5220   0.6614
 2XT  CAJ  C  CH1   0  -0.007   3.4371   1.5294  -0.0640
 2XT  CBB  C  CH2   0  -0.169   2.4629   2.4193   0.6793
 2XT  OBE  O  OH1   0  -0.667   2.9952   3.7209   0.7291
 2XT  CAI  C  CH1   0   0.022   2.9390   0.0842  -0.2162
 2XT  O1   O  O2    0  -0.515   1.7585   0.0443  -0.9959
 2XT  C1   C  CH1   0   0.285   0.5826  -0.1906  -0.3086
 2XT  C2   C  CH1   0  -0.002  -0.5892   0.2628  -1.1828
 2XT  O2   O  OH1   0  -0.656  -0.5355   1.6429  -1.4370
 2XT  O5   O  O2    0  -0.477   0.4860  -1.5566  -0.0294
 2XT  C5   C  CH1   0  -0.021  -0.6565  -1.8610   0.7443
 2XT  C6   C  CH2   0  -0.154  -0.6060  -3.3234   1.1313
 2XT  O6   O  OH1   0  -0.668   0.4673  -3.5178   2.0204
 2XT  C4   C  CH1   0   0.001  -1.9334  -1.5056  -0.0088
 2XT  O4   O  OH1   0  -0.668  -2.0638  -2.3603  -1.1175
 2XT  C3   C  CH1   0   0.004  -1.8809  -0.0367  -0.4313
 2XT  O3   O  O2    0  -0.509  -3.0243   0.2160  -1.2106
 2XT  CBK  C  CH2   0  -0.194  -3.5741   1.5102  -1.1495
 2XT  CBL  C  CR5   0   0.121  -5.0449   1.3887  -1.3524
 2XT  CAM  C  CR15  0  -0.073  -5.8514   0.2905  -1.2045
 2XT  NAN  N  N     0  -0.324  -5.8214   2.4280  -1.7225
 2XT  NBN  N  N     0  -0.100  -7.0467   2.0334  -1.8033
 2XT  NBM  N  NR5   0  -0.244  -7.0798   0.7492  -1.5021
 2XT  CBO  C  CH2   0  -0.394  -8.3380   0.0290  -1.4573
 2XT  CBP  C  CR6   0   0.109  -8.7652  -0.2624  -0.0433
 2XT  CAO  C  CR16  0  -0.278  -8.9730   0.7808   0.8563
 2XT  CAP  C  CR16  0  -0.240  -9.3697   0.5150   2.1576
 2XT  CAQ  C  CR16  0  -0.262  -9.5654  -0.7977   2.5734
 2XT  CAR  C  CR16  0  -0.241  -9.3606  -1.8402   1.6817
 2XT  CAS  C  CR16  0  -0.303  -8.9588  -1.5720   0.3782
 2XT  H1   H  HCH3  0   0.264   9.2433  -2.7959  -0.7729
 2XT  H2   H  HCH3  0   0.272   7.9976  -3.7363  -1.5810
 2XT  H3   H  HCH3  0   0.250   8.4141  -2.1350  -2.1901
 2XT  H4   H  HNH1  0   0.402   6.5528  -1.0149  -1.8629
 2XT  H5   H  HCH1  0   0.274   5.2581  -1.0547   0.8007
 2XT  H6   H  HCH1  0   0.213   4.1282  -0.3288  -1.9377
 2XT  H7   H  HOH1  0   0.450   4.2619  -2.5774  -1.4436
 2XT  H8   H  HCH1  0   0.181   5.8383   1.3466  -1.0019
 2XT  H9   H  HCH2  0   0.203   7.5560   2.6249  -0.2699
 2XT  H10  H  HCH2  0   0.209   6.8501   2.9724   1.3120
 2XT  H11  H  HCH2  0   0.227   8.7138   1.7064   2.4049
 2XT  H12  H  HCH2  0   0.225   9.4250   1.4067   0.8272
 2XT  H13  H  HCH3  0   0.236  10.5181   3.3588   1.9298
 2XT  H14  H  HCH3  0   0.222   9.6829   3.8885   0.4745
 2XT  H15  H  HCH3  0   0.222   8.9691   4.1842   2.0577
 2XT  H16  H  HCH1  0   0.226   3.5996   1.9485  -1.0711
 2XT  H17  H  HCH2  0   0.207   1.5023   2.4047   0.1548
 2XT  H18  H  HCH2  0   0.199   2.2924   2.0086   1.6851
 2XT  H19  H  HOH1  0   0.457   2.3203   4.2998   1.0943
 2XT  H20  H  HCH1  0   0.246   2.7629  -0.3411   0.7813
 2XT  H21  H  HCH1  0   0.184   0.5613   0.3828   0.6385
 2XT  H22  H  HCH1  0   0.227  -0.5716  -0.3217  -2.1130
 2XT  H23  H  HOH1  0   0.457   0.1646   1.8105  -2.0758
 2XT  H24  H  HCH1  0   0.228  -0.6558  -1.2609   1.6695
 2XT  H25  H  HCH2  0   0.203  -1.5680  -3.5802   1.5938
 2XT  H26  H  HCH2  0   0.206  -0.5064  -3.9406   0.2314
 2XT  H27  H  HOH1  0   0.456   0.4836  -4.4469   2.2659
 2XT  H28  H  HCH1  0   0.235  -2.7757  -1.6251   0.6882
 2XT  H29  H  HOH1  0   0.453  -2.8717  -2.1211  -1.5834
 2XT  H30  H  HCH1  0   0.232  -1.8991   0.5763   0.4830
 2XT  H31  H  HCH2  0   0.232  -3.3708   1.9704  -0.1747
 2XT  H32  H  HCH2  0   0.237  -3.1452   2.1738  -1.9064
 2XT  H33  H  HCR5  0   0.306  -5.6582  -0.7316  -0.9285
 2XT  H34  H  HCH2  0   0.299  -9.0692   0.6524  -1.9711
 2XT  H35  H  HCH2  0   0.295  -8.2317  -0.8922  -2.0294
 2XT  H36  H  HCR6  0   0.255  -8.8245   1.8066   0.5393
 2XT  H37  H  HCR6  0   0.259  -9.5292   1.3324   2.8487
 2XT  H38  H  HCR6  0   0.260  -9.8760  -1.0054   3.5890
 2XT  H39  H  HCR6  0   0.260  -9.5090  -2.8642   1.9985
 2XT  H40  H  HCR6  0   0.258  -8.7979  -2.3899  -0.3140

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
 2XT  CAQ  CAR  aromatic  1.387  0.020  1.387
 2XT  CAQ  CAP  aromatic  1.391  0.020  1.391
 2XT  CAR  CAS  aromatic  1.390  0.020  1.390
 2XT  CAP  CAO  aromatic  1.386  0.020  1.386
 2XT  CAS  CBP  aromatic  1.389  0.020  1.389
 2XT  CAO  CBP  aromatic  1.393  0.020  1.393
 2XT  CBP  CBO  single    1.506  0.020  1.506
 2XT  CBO  NBM  single    1.450  0.020  1.450
 2XT  CBI  CBH  single    1.508  0.020  1.508
 2XT  NBM  NBN  aromatic  1.319  0.020  1.319
 2XT  NBM  CAM  aromatic  1.345  0.020  1.345
 2XT  NBN  NAN  aromatic  1.290  0.020  1.290
 2XT  OAZ  CAK  single    1.400  0.020  1.400
 2XT  NBA  CBH  single    1.351  0.020  1.351
 2XT  NBA  CBD  single    1.440  0.020  1.440
 2XT  CAM  CBL  aromatic  1.371  0.020  1.371
 2XT  O4   C4   single    1.406  0.020  1.406
 2XT  CBH  OBJ  double    1.221  0.020  1.221
 2XT  CAK  CBD  single    1.533  0.020  1.533
 2XT  CAK  CAI  single    1.522  0.020  1.522
 2XT  NAN  CBL  aromatic  1.349  0.020  1.349
 2XT  CBL  CBK  single    1.490  0.020  1.490
 2XT  CBD  CAX  single    1.528  0.020  1.528
 2XT  O1   CAI  single    1.415  0.020  1.415
 2XT  O1   C1   single    1.382  0.020  1.382
 2XT  C2   O2   single    1.404  0.020  1.404
 2XT  C2   C3   single    1.524  0.020  1.524
 2XT  C2   C1   single    1.531  0.020  1.531
 2XT  O3   CBK  single    1.407  0.020  1.407
 2XT  O3   C3   single    1.407  0.020  1.407
 2XT  C4   C3   single    1.529  0.020  1.529
 2XT  C4   C5   single    1.524  0.020  1.524
 2XT  CAI  CAJ  single    1.536  0.020  1.536
 2XT  O5   C1   single    1.398  0.020  1.398
 2XT  O5   C5   single    1.413  0.020  1.413
 2XT  CAX  OBC  single    1.371  0.020  1.371
 2XT  CAX  OAW  single    1.404  0.020  1.404
 2XT  C6   C5   single    1.514  0.020  1.514
 2XT  C6   O6   single    1.407  0.020  1.407
 2XT  CAJ  OAW  single    1.411  0.020  1.411
 2XT  CAJ  CBB  single    1.514  0.020  1.514
 2XT  OBC  CBF  single    1.419  0.020  1.419
 2XT  CBF  CBG  single    1.515  0.020  1.515
 2XT  CBB  OBE  single    1.407  0.020  1.407
 2XT  CBG  CAL  single    1.522  0.020  1.522
 2XT  CBI  H1   single    0.970  0.020  1.090
 2XT  CBI  H2   single    0.970  0.020  1.090
 2XT  CBI  H3   single    0.970  0.020  1.090
 2XT  NBA  H4   single    0.860  0.020  1.020
 2XT  CBD  H5   single    0.970  0.020  1.090
 2XT  CAK  H6   single    0.970  0.020  1.090
 2XT  OAZ  H7   single    0.850  0.020  0.980
 2XT  CAX  H8   single    0.970  0.020  1.090
 2XT  CBF  H9   single    0.970  0.020  1.090
 2XT  CBF  H10  single    0.970  0.020  1.090
 2XT  CBG  H11  single    0.970  0.020  1.090
 2XT  CBG  H12  single    0.970  0.020  1.090
 2XT  CAL  H13  single    0.970  0.020  1.090
 2XT  CAL  H14  single    0.970  0.020  1.090
 2XT  CAL  H15  single    0.970  0.020  1.090
 2XT  CAJ  H16  single    0.970  0.020  1.090
 2XT  CBB  H17  single    0.970  0.020  1.090
 2XT  CBB  H18  single    0.970  0.020  1.090
 2XT  OBE  H19  single    0.850  0.020  0.980
 2XT  CAI  H20  single    0.970  0.020  1.090
 2XT  C1   H21  single    0.970  0.020  1.090
 2XT  C2   H22  single    0.970  0.020  1.090
 2XT  O2   H23  single    0.850  0.020  0.980
 2XT  C5   H24  single    0.970  0.020  1.090
 2XT  C6   H25  single    0.970  0.020  1.090
 2XT  C6   H26  single    0.970  0.020  1.090
 2XT  O6   H27  single    0.850  0.020  0.980
 2XT  C4   H28  single    0.970  0.020  1.090
 2XT  O4   H29  single    0.850  0.020  0.980
 2XT  C3   H30  single    0.970  0.020  1.090
 2XT  CBK  H31  single    0.970  0.020  1.090
 2XT  CBK  H32  single    0.970  0.020  1.090
 2XT  CAM  H33  single    0.930  0.020  1.080
 2XT  CBO  H34  single    0.970  0.020  1.090
 2XT  CBO  H35  single    0.970  0.020  1.090
 2XT  CAO  H36  single    0.930  0.020  1.080
 2XT  CAP  H37  single    0.930  0.020  1.080
 2XT  CAQ  H38  single    0.930  0.020  1.080
 2XT  CAR  H39  single    0.930  0.020  1.080
 2XT  CAS  H40  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
 2XT  H3   CBI  H2   107.99  3.000
 2XT  H3   CBI  H1   108.81  3.000
 2XT  H2   CBI  H1   107.50  3.000
 2XT  H3   CBI  CBH  113.52  3.000
 2XT  H2   CBI  CBH  109.12  3.000
 2XT  H1   CBI  CBH  109.71  3.000
 2XT  NBA  CBH  OBJ  123.24  3.000
 2XT  OBJ  CBH  CBI  121.94  3.000
 2XT  NBA  CBH  CBI  114.78  3.000
 2XT  H4   NBA  CBD  117.29  3.000
 2XT  H4   NBA  CBH  117.81  3.000
 2XT  CBD  NBA  CBH  124.23  3.000
 2XT  H5   CBD  CAX  108.25  3.000
 2XT  H5   CBD  CAK  108.82  3.000
 2XT  CAX  CBD  CAK  110.13  3.000
 2XT  H5   CBD  NBA  108.12  3.000
 2XT  CAX  CBD  NBA  111.36  3.000
 2XT  CAK  CBD  NBA  110.08  3.000
 2XT  H6   CAK  CAI  107.53  3.000
 2XT  H6   CAK  OAZ  110.87  3.000
 2XT  CAI  CAK  OAZ  108.88  3.000
 2XT  H6   CAK  CBD  108.06  3.000
 2XT  CAI  CAK  CBD  110.09  3.000
 2XT  OAZ  CAK  CBD  111.34  3.000
 2XT  H7   OAZ  CAK  107.84  3.000
 2XT  H8   CAX  OAW  109.10  3.000
 2XT  H8   CAX  OBC  111.05  3.000
 2XT  OAW  CAX  OBC  108.97  3.000
 2XT  H8   CAX  CBD  109.53  3.000
 2XT  OAW  CAX  CBD  109.29  3.000
 2XT  OBC  CAX  CBD  108.87  3.000
 2XT  CBF  OBC  CAX  115.49  3.000
 2XT  H10  CBF  H9   107.24  3.000
 2XT  H10  CBF  CBG  110.00  3.000
 2XT  H9   CBF  CBG  110.11  3.000
 2XT  H10  CBF  OBC  110.79  3.000
 2XT  H9   CBF  OBC  110.00  3.000
 2XT  CBG  CBF  OBC  108.70  3.000
 2XT  H12  CBG  H11  106.90  3.000
 2XT  H12  CBG  CAL  109.95  3.000
 2XT  H11  CBG  CAL  109.72  3.000
 2XT  H12  CBG  CBF  109.33  3.000
 2XT  H11  CBG  CBF  109.35  3.000
 2XT  CAL  CBG  CBF  111.49  3.000
 2XT  H15  CAL  H14  107.64  3.000
 2XT  H15  CAL  H13  107.59  3.000
 2XT  H14  CAL  H13  107.56  3.000
 2XT  H15  CAL  CBG  111.44  3.000
 2XT  H14  CAL  CBG  111.47  3.000
 2XT  H13  CAL  CBG  110.96  3.000
 2XT  CAJ  OAW  CAX  113.49  3.000
 2XT  H16  CAJ  CAI  108.35  3.000
 2XT  H16  CAJ  CBB  108.64  3.000
 2XT  CAI  CAJ  CBB  113.14  3.000
 2XT  H16  CAJ  OAW  110.19  3.000
 2XT  CBB  CAJ  OAW  107.60  3.000
 2XT  CAI  CAJ  OAW  108.91  3.000
 2XT  H18  CBB  H17  107.30  3.000
 2XT  H18  CBB  OBE  111.83  3.000
 2XT  H17  CBB  OBE  111.18  3.000
 2XT  H18  CBB  CAJ  109.22  3.000
 2XT  H17  CBB  CAJ  108.75  3.000
 2XT  OBE  CBB  CAJ  108.52  3.000
 2XT  H19  OBE  CBB  107.75  3.000
 2XT  H20  CAI  O1   110.83  3.000
 2XT  H20  CAI  CAJ  109.04  3.000
 2XT  O1   CAI  CAJ  110.58  3.000
 2XT  H20  CAI  CAK  108.84  3.000
 2XT  CAJ  CAI  CAK  109.14  3.000
 2XT  O1   CAI  CAK  108.38  3.000
 2XT  C1   O1   CAI  116.14  3.000
 2XT  H21  C1   O5   109.51  3.000
 2XT  H21  C1   C2   108.69  3.000
 2XT  O5   C1   C2   110.53  3.000
 2XT  H21  C1   O1   110.71  3.000
 2XT  O5   C1   O1   108.92  3.000
 2XT  C2   C1   O1   108.48  3.000
 2XT  H22  C2   C3   109.06  3.000
 2XT  H22  C2   O2   111.64  3.000
 2XT  C3   C2   O2   108.35  3.000
 2XT  H22  C2   C1   108.28  3.000
 2XT  C3   C2   C1   108.00  3.000
 2XT  O2   C2   C1   111.42  3.000
 2XT  H23  O2   C2   108.61  3.000
 2XT  C5   O5   C1   112.08  3.000
 2XT  H24  C5   C4   106.75  3.000
 2XT  H24  C5   C6   108.14  3.000
 2XT  C4   C5   C6   112.30  3.000
 2XT  H24  C5   O5   109.98  3.000
 2XT  C6   C5   O5   108.74  3.000
 2XT  C4   C5   O5   110.89  3.000
 2XT  H26  C6   H25  107.09  3.000
 2XT  H26  C6   O6   111.82  3.000
 2XT  H25  C6   O6   111.70  3.000
 2XT  H26  C6   C5   109.71  3.000
 2XT  H25  C6   C5   107.73  3.000
 2XT  O6   C6   C5   108.69  3.000
 2XT  H27  O6   C6   107.93  3.000
 2XT  H28  C4   C3   107.80  3.000
 2XT  H28  C4   O4   111.27  3.000
 2XT  C3   C4   O4   111.66  3.000
 2XT  H28  C4   C5   107.65  3.000
 2XT  C3   C4   C5   109.37  3.000
 2XT  O4   C4   C5   109.00  3.000
 2XT  H29  O4   C4   107.96  3.000
 2XT  H30  C3   O3   110.28  3.000
 2XT  H30  C3   C4   107.75  3.000
 2XT  O3   C3   C4   107.32  3.000
 2XT  H30  C3   C2   108.31  3.000
 2XT  C4   C3   C2   110.74  3.000
 2XT  O3   C3   C2   112.36  3.000
 2XT  CBK  O3   C3   117.30  3.000
 2XT  H32  CBK  H31  106.72  3.000
 2XT  H32  CBK  CBL  110.01  3.000
 2XT  H31  CBK  CBL  109.77  3.000
 2XT  H32  CBK  O3   111.99  3.000
 2XT  H31  CBK  O3   110.61  3.000
 2XT  CBL  CBK  O3   107.74  3.000
 2XT  NAN  CBL  CAM  107.95  3.000
 2XT  NAN  CBL  CBK  122.87  3.000
 2XT  CAM  CBL  CBK  129.17  3.000
 2XT  H33  CAM  NBM  123.01  3.000
 2XT  H33  CAM  CBL  133.08  3.000
 2XT  NBM  CAM  CBL  103.91  3.000
 2XT  NBN  NAN  CBL  109.16  3.000
 2XT  NBM  NBN  NAN  107.90  3.000
 2XT  CBO  NBM  NBN  120.80  3.000
 2XT  NBN  NBM  CAM  111.08  3.000
 2XT  CBO  NBM  CAM  128.04  3.000
 2XT  H35  CBO  H34  107.56  3.000
 2XT  H35  CBO  CBP  110.92  3.000
 2XT  H34  CBO  CBP  111.30  3.000
 2XT  H35  CBO  NBM  108.60  3.000
 2XT  H34  CBO  NBM  106.47  3.000
 2XT  CBP  CBO  NBM  111.79  3.000
 2XT  CAS  CBP  CAO  119.29  3.000
 2XT  CAO  CBP  CBO  120.25  3.000
 2XT  CAS  CBP  CBO  120.46  3.000
 2XT  H36  CAO  CAP  119.69  3.000
 2XT  H36  CAO  CBP  119.96  3.000
 2XT  CAP  CAO  CBP  120.35  3.000
 2XT  H37  CAP  CAQ  120.08  3.000
 2XT  H37  CAP  CAO  119.79  3.000
 2XT  CAQ  CAP  CAO  120.13  3.000
 2XT  H38  CAQ  CAR  120.10  3.000
 2XT  H38  CAQ  CAP  120.14  3.000
 2XT  CAR  CAQ  CAP  119.76  3.000
 2XT  H39  CAR  CAS  119.78  3.000
 2XT  H39  CAR  CAQ  120.18  3.000
 2XT  CAS  CAR  CAQ  120.03  3.000
 2XT  H40  CAS  CAR  119.76  3.000
 2XT  H40  CAS  CBP  119.80  3.000
 2XT  CAR  CAS  CBP  120.44  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
 2XT  CONST_01  NBN  NBM  CAM  CBL     0.00   0.0  0
 2XT  CONST_02  NBM  NBN  NAN  CBL     0.00   0.0  0
 2XT  CONST_03  NAN  NBN  NBM  CAM     0.00   0.0  0
 2XT  CONST_04  NBN  NAN  CBL  CAM     0.00   0.0  0
 2XT  CONST_05  NBM  CAM  CBL  NAN     0.00   0.0  0
 2XT  CONST_06  CAQ  CAR  CAS  CBP     0.00   0.0  0
 2XT  CONST_07  CAQ  CAP  CAO  CBP     0.00   0.0  0
 2XT  CONST_08  CAR  CAQ  CAP  CAO     0.00   0.0  0
 2XT  CONST_09  CAR  CAS  CBP  CAO     0.00   0.0  0
 2XT  CONST_10  CAS  CAR  CAQ  CAP     0.00   0.0  0
 2XT  CONST_11  CAS  CBP  CAO  CAP     0.00   0.0  0
 2XT  CONST_12  NBM  CAM  CBL  CBK   180.00   0.0  0
 2XT  CONST_13  NBN  NAN  CBL  CBK   180.00   0.0  0
 2XT  CONST_14  CBO  NBM  CAM  CBL   180.00   0.0  0
 2XT  CONST_15  CBO  NBM  NBN  NAN   180.00   0.0  0
 2XT  CONST_16  CAR  CAS  CBP  CBO   180.00   0.0  0
 2XT  CONST_17  CAP  CAO  CBP  CBO   180.00   0.0  0
 2XT  CONST_18  H33  CAM  CBL  NAN   180.00   0.0  0
 2XT  CONST_19  H39  CAR  CAS  CBP   180.00   0.0  0
 2XT  CONST_20  H37  CAP  CAO  CBP   180.00   0.0  0
 2XT  CONST_21  H38  CAQ  CAP  CAO   180.00   0.0  0
 2XT  CONST_22  H40  CAS  CBP  CAO   180.00   0.0  0
 2XT  CONST_23  H36  CAO  CAP  CAQ   180.00   0.0  0
 2XT  CONST_24  CBD  NBA  CBH  CBI   180.00   0.0  0
 2XT  CONST_25  CBD  NBA  CBH  OBJ     0.00   0.0  0
 2XT  CONST_26  H4   NBA  CBH  CBI     0.00   0.0  0
 2XT  Var_01    CBP  CBO  NBM  CAM    70.56  30.0  2
 2XT  Var_02    CAS  CBP  CBO  NBM  -120.83  30.0  2
 2XT  Var_03    CBL  CBK  O3   C3   -148.76  30.0  3
 2XT  Var_04    CAM  CBL  CBK  O3     19.80  30.0  2
 2XT  Var_05    CBG  CBF  OBC  CAX  -168.88  30.0  3
 2XT  Var_06    CAL  CBG  CBF  OBC  -178.76  30.0  3
 2XT  Var_07    H1   CBI  CBH  OBJ   -41.83  30.0  3
 2XT  Var_08    H13  CAL  CBG  CBF  -179.95  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
 2XT  chir_01  CBD  NBA  CAK  CAX  positiv
 2XT  chir_02  CAK  OAZ  CBD  CAI  positiv
 2XT  chir_03  CAX  OBC  OAW  CBD  positiv
 2XT  chir_04  CAJ  OAW  CBB  CAI  positiv
 2XT  chir_05  CAI  O1   CAK  CAJ  negativ
 2XT  chir_06  C1   O1   O5   C2   positiv
 2XT  chir_07  C2   O2   C1   C3   negativ
 2XT  chir_08  C5   O5   C4   C6   negativ
 2XT  chir_09  C4   O4   C3   C5   positiv
 2XT  chir_10  C3   O3   C4   C2   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
 2XT  plan-1  CBK  0.020
 2XT  plan-1  CBL  0.020
 2XT  plan-1  CAM  0.020
 2XT  plan-1  NAN  0.020
 2XT  plan-1  NBN  0.020
 2XT  plan-1  NBM  0.020
 2XT  plan-1  CBO  0.020
 2XT  plan-1  H33  0.020
 2XT  plan-2  CBI  0.020
 2XT  plan-2  CBH  0.020
 2XT  plan-2  OBJ  0.020
 2XT  plan-2  NBA  0.020
 2XT  plan-2  CBD  0.020
 2XT  plan-2  H4   0.020
 2XT  plan-3  CBO  0.020
 2XT  plan-3  CBP  0.020
 2XT  plan-3  CAO  0.020
 2XT  plan-3  CAP  0.020
 2XT  plan-3  CAQ  0.020
 2XT  plan-3  CAR  0.020
 2XT  plan-3  CAS  0.020
 2XT  plan-3  H36  0.020
 2XT  plan-3  H37  0.020
 2XT  plan-3  H38  0.020
 2XT  plan-3  H39  0.020
 2XT  plan-3  H40  0.020

