# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun Apr 12 02:58:32 2020
#   Inital geometry file: a 169 line input string
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: C1CN(CCO1)CCN2c3cccc4Oc5cccc6N(CCN7CCOCC7)c8cccc2c8[C@@H](c34)c56
#
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
 6XM  6XM  'None                     '  ligand  72  38  .  2022-03-10  2022-03-10
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_6XM
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
 6XM  C1    C  CR16  0  -0.375  -2.4080   3.9559   0.5086
 6XM  C2    C  CR16  0  -0.262  -3.4828   3.2294   0.9955
 6XM  CA    C  CH2   0  -0.350  -3.5153  -1.0109   0.7103
 6XM  CB    C  CH2   0  -0.271  -4.4168  -0.9268  -0.5216
 6XM  CC1   C  CH2   0  -0.304  -6.2744  -2.0399  -1.5712
 6XM  CD1   C  CH2   0  -0.188  -7.5153  -2.8686  -1.2999
 6XM  O1    O  O2    0  -0.485  -8.4374  -2.1708  -0.4913
 6XM  CD2   C  CH2   0  -0.183  -7.8429  -1.7819   0.7268
 6XM  CC2   C  CH2   0  -0.316  -6.6063  -0.9324   0.5013
 6XM  N2    N  NT    0  -0.430  -5.6495  -1.6581  -0.3170
 6XM  N1    N  NR6   0  -0.655  -2.2949  -0.2460   0.5268
 6XM  C6    C  CR66  0   0.353  -2.3755   1.1435   0.5124
 6XM  C7    C  C     0  -0.071  -1.3096   1.8668  -0.0227
 6XM  C3    C  CR16  0  -0.339  -3.4781   1.8423   1.0140
 6XM  C8    C  CR66  0   0.350  -1.3258   3.2495   0.0031
 6XM  O     O  O     0  -0.510  -0.2791   3.9666  -0.4973
 6XM  C8'   C  CR66  0   0.353   0.9413   3.3656  -0.5931
 6XM  C1'   C  CR16  0  -0.378   2.0556   4.1886  -0.6756
 6XM  C2'   C  CR16  0  -0.259   3.2968   3.5838  -0.7811
 6XM  C3'   C  CR16  0  -0.353   3.4411   2.2039  -0.7580
 6XM  C6'   C  CR6   0   0.365   2.3115   1.3853  -0.6582
 6XM  C7'   C  CR66  0  -0.074   1.0512   1.9866  -0.6238
 6XM  C11   C  C     0  -0.245  -0.1831   1.1461  -0.6902
 6XM  C10   C  CR66  0  -0.069   0.0484  -0.1748  -0.0277
 6XM  C9    C  CR66  0   0.367  -1.0402  -0.8645   0.5122
 6XM  C4    C  CR16  0  -0.377  -0.8385  -2.1483   1.0283
 6XM  C5    C  CR16  0  -0.249   0.4229  -2.7128   0.9645
 6XM  C4'   C  CR16  0  -0.377   1.5077  -2.0332   0.4379
 6XM  C9'   C  CR6   0   0.364   1.3277  -0.7366  -0.0541
 6XM  N1'   N  NT    0  -0.643   2.3887  -0.0023  -0.5912
 6XM  CA'   C  CH2   0  -0.384   3.6611  -0.6588  -0.8225
 6XM  CB'   C  CH2   0  -0.285   4.5575  -0.7288   0.4160
 6XM  N2'   N  NT    0  -0.427   5.7155  -1.5689   0.1927
 6XM  CC2'  C  CH2   0  -0.304   6.3750  -1.8994   1.4444
 6XM  CD2'  C  CH2   0  -0.189   7.5582  -2.8134   1.1911
 6XM  O1'   O  O2    0  -0.484   8.4804  -2.2309   0.2967
 6XM  CD1'  C  CH2   0  -0.184   7.8543  -1.9078  -0.9242
 6XM  CC1'  C  CH2   0  -0.315   6.6751  -0.9747  -0.7234
 6XM  H1    H  HCR6  0   0.263  -2.4095   5.0377   0.5114
 6XM  H2    H  HCR6  0   0.262  -4.3442   3.7536   1.3877
 6XM  HA1   H  HCH2  0   0.248  -4.0304  -0.6924   1.6198
 6XM  HA2   H  HCH2  0   0.278  -3.2720  -2.0565   0.8623
 6XM  HB2   H  HCH2  0   0.213  -4.6022   0.1212  -0.8062
 6XM  HB1   H  HCH2  0   0.247  -3.8766  -1.3827  -1.3548
 6XM  HC1   H  HCH2  0   0.199  -6.5450  -1.1608  -2.1811
 6XM  HD2   H  HCH2  0   0.237  -8.0186  -3.1102  -2.2373
 6XM  HD1   H  HCH2  0   0.200  -7.2203  -3.8121  -0.8201
 6XM  HD3   H  HCH2  0   0.237  -8.5880  -1.2180   1.2895
 6XM  HD4   H  HCH2  0   0.201  -7.5676  -2.6653   1.3199
 6XM  HC3   H  HCH2  0   0.202  -6.8893   0.0269   0.0349
 6XM  HC4   H  HCH2  0   0.242  -6.1724  -0.6976   1.4756
 6XM  H3    H  HCR6  0   0.261  -4.3365   1.3272   1.4193
 6XM  H1'   H  HCR6  0   0.264   1.9503   5.2651  -0.6631
 6XM  H2'   H  HCR6  0   0.262   4.1822   4.2009  -0.8580
 6XM  H3'   H  HCR6  0   0.259   4.4378   1.7912  -0.8087
 6XM  H7    H  H     0   0.297  -0.4433   0.9737  -1.7474
 6XM  H4    H  HCR6  0   0.265  -1.6368  -2.7107   1.4882
 6XM  H5    H  HCR6  0   0.258   0.5729  -3.7093   1.3590
 6XM  H4'   H  HCR6  0   0.267   2.4705  -2.5217   0.4303
 6XM  HA2'  H  HCH2  0   0.275   3.4708  -1.6690  -1.1877
 6XM  HA1'  H  HCH2  0   0.276   4.1590  -0.1419  -1.6427
 6XM  HB1'  H  HCH2  0   0.213   4.8425   0.2850   0.7404
 6XM  HB2'  H  HCH2  0   0.248   3.9853  -1.1591   1.2412
 6XM  HC3'  H  HCH2  0   0.200   6.7166  -0.9957   1.9781
 6XM  HC4'  H  HCH2  0   0.243   5.6675  -2.4134   2.1000
 6XM  HD3'  H  HCH2  0   0.237   8.0858  -3.0088   2.1260
 6XM  HD4'  H  HCH2  0   0.201   7.1987  -3.7754   0.7991
 6XM  HD2'  H  HCH2  0   0.238   8.6018  -1.4302  -1.5592
 6XM  HD1'  H  HCH2  0   0.201   7.5114  -2.8196  -1.4341
 6XM  HC2'  H  HCH2  0   0.247   6.2138  -0.8018  -1.6978
 6XM  HC1'  H  HCH2  0   0.201   7.0315   0.0040  -0.3560
 6XM  HC2   H  HCH2  0   0.244  -5.5719  -2.6365  -2.1583

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
 6XM  O1'   CD1'  single    1.410  0.020  1.410
 6XM  O1'   CD2'  single    1.411  0.020  1.411
 6XM  CD1'  CC1'  single    1.517  0.020  1.517
 6XM  CC1'  N2'   single    1.454  0.020  1.454
 6XM  CD2'  CC2'  single    1.516  0.020  1.516
 6XM  CC2'  N2'   single    1.453  0.020  1.453
 6XM  N2'   CB'   single    1.448  0.020  1.448
 6XM  CB'   CA'   single    1.531  0.020  1.531
 6XM  CA'   N1'   single    1.450  0.020  1.450
 6XM  C3'   C2'   aromatic  1.388  0.020  1.388
 6XM  C3'   C6'   aromatic  1.399  0.020  1.399
 6XM  C2'   C1'   aromatic  1.385  0.020  1.385
 6XM  N1'   C6'   single    1.391  0.020  1.391
 6XM  N1'   C9'   single    1.398  0.020  1.398
 6XM  C6'   C7'   aromatic  1.397  0.020  1.397
 6XM  C1'   C8'   aromatic  1.388  0.020  1.388
 6XM  C4'   C9'   aromatic  1.398  0.020  1.398
 6XM  C4'   C5    aromatic  1.384  0.020  1.384
 6XM  C9'   C10   aromatic  1.398  0.020  1.398
 6XM  C7'   C8'   aromatic  1.384  0.020  1.384
 6XM  C7'   C11   single    1.495  0.020  1.495
 6XM  C8'   O     single    1.364  0.020  1.364
 6XM  C5    C4    aromatic  1.383  0.020  1.383
 6XM  C10   C11   single    1.496  0.020  1.496
 6XM  C10   C9    aromatic  1.397  0.020  1.397
 6XM  C11   C7    single    1.495  0.020  1.495
 6XM  O     C8    single    1.364  0.020  1.364
 6XM  C4    C9    aromatic  1.398  0.020  1.398
 6XM  C9    N1    single    1.399  0.020  1.399
 6XM  C7    C8    aromatic  1.383  0.020  1.383
 6XM  C7    C6    aromatic  1.395  0.020  1.395
 6XM  C8    C1    aromatic  1.388  0.020  1.388
 6XM  N1    C6    single    1.392  0.020  1.392
 6XM  N1    CA    single    1.452  0.020  1.452
 6XM  C6    C3    aromatic  1.398  0.020  1.398
 6XM  C1    C2    aromatic  1.386  0.020  1.386
 6XM  CA    CB    single    1.529  0.020  1.529
 6XM  CB    N2    single    1.448  0.020  1.448
 6XM  CC1   N2    single    1.452  0.020  1.452
 6XM  CC1   CD1   single    1.517  0.020  1.517
 6XM  C3    C2    aromatic  1.387  0.020  1.387
 6XM  N2    CC2   single    1.453  0.020  1.453
 6XM  CD1   O1    single    1.411  0.020  1.411
 6XM  CC2   CD2   single    1.517  0.020  1.517
 6XM  O1    CD2   single    1.410  0.020  1.410
 6XM  C1    H1    single    0.930  0.020  1.080
 6XM  C2    H2    single    0.930  0.020  1.080
 6XM  CA    HA1   single    0.970  0.020  1.090
 6XM  CA    HA2   single    0.970  0.020  1.090
 6XM  CB    HB2   single    0.970  0.020  1.090
 6XM  CB    HB1   single    0.970  0.020  1.090
 6XM  CC1   HC2   single    0.970  0.020  1.090
 6XM  CC1   HC1   single    0.970  0.020  1.090
 6XM  CD1   HD2   single    0.970  0.020  1.090
 6XM  CD1   HD1   single    0.970  0.020  1.090
 6XM  CD2   HD3   single    0.970  0.020  1.090
 6XM  CD2   HD4   single    0.970  0.020  1.090
 6XM  CC2   HC3   single    0.970  0.020  1.090
 6XM  CC2   HC4   single    0.970  0.020  1.090
 6XM  C3    H3    single    0.930  0.020  1.080
 6XM  C1'   H1'   single    0.930  0.020  1.080
 6XM  C2'   H2'   single    0.930  0.020  1.080
 6XM  C3'   H3'   single    0.930  0.020  1.080
 6XM  C11   H7    single    0.970  0.020  1.090
 6XM  C4    H4    single    0.930  0.020  1.080
 6XM  C5    H5    single    0.930  0.020  1.080
 6XM  C4'   H4'   single    0.930  0.020  1.080
 6XM  CA'   HA2'  single    0.970  0.020  1.090
 6XM  CA'   HA1'  single    0.970  0.020  1.090
 6XM  CB'   HB1'  single    0.970  0.020  1.090
 6XM  CB'   HB2'  single    0.970  0.020  1.090
 6XM  CC2'  HC3'  single    0.970  0.020  1.090
 6XM  CC2'  HC4'  single    0.970  0.020  1.090
 6XM  CD2'  HD3'  single    0.970  0.020  1.090
 6XM  CD2'  HD4'  single    0.970  0.020  1.090
 6XM  CD1'  HD2'  single    0.970  0.020  1.090
 6XM  CD1'  HD1'  single    0.970  0.020  1.090
 6XM  CC1'  HC2'  single    0.970  0.020  1.090
 6XM  CC1'  HC1'  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
 6XM  H1    C1    C8    120.73  3.000
 6XM  H1    C1    C2    121.48  3.000
 6XM  C8    C1    C2    117.78  3.000
 6XM  H2    C2    C3    118.83  3.000
 6XM  H2    C2    C1    119.40  3.000
 6XM  C3    C2    C1    121.76  3.000
 6XM  HA2   CA    HA1   105.68  3.000
 6XM  HA2   CA    N1    109.71  3.000
 6XM  HA1   CA    N1    110.36  3.000
 6XM  HA2   CA    CB    107.36  3.000
 6XM  HA1   CA    CB    112.12  3.000
 6XM  N1    CA    CB    111.40  3.000
 6XM  HB1   CB    HB2   106.44  3.000
 6XM  HB1   CB    N2    108.54  3.000
 6XM  HB2   CB    N2    111.95  3.000
 6XM  HB1   CB    CA    107.45  3.000
 6XM  HB2   CB    CA    111.09  3.000
 6XM  N2    CB    CA    111.13  3.000
 6XM  HC1   CC1   HC2   107.20  3.000
 6XM  HC1   CC1   N2    111.92  3.000
 6XM  HC2   CC1   N2    109.32  3.000
 6XM  HC1   CC1   CD1   109.48  3.000
 6XM  HC2   CC1   CD1   108.89  3.000
 6XM  N2    CC1   CD1   109.95  3.000
 6XM  HD1   CD1   HD2   107.99  3.000
 6XM  HD1   CD1   O1    110.48  3.000
 6XM  HD2   CD1   O1    107.48  3.000
 6XM  HD1   CD1   CC1   109.13  3.000
 6XM  HD2   CD1   CC1   110.16  3.000
 6XM  O1    CD1   CC1   111.53  3.000
 6XM  CD2   O1    CD1   110.85  3.000
 6XM  HD4   CD2   HD3   107.95  3.000
 6XM  HD4   CD2   CC2   109.03  3.000
 6XM  HD3   CD2   CC2   110.12  3.000
 6XM  HD4   CD2   O1    110.49  3.000
 6XM  HD3   CD2   O1    107.47  3.000
 6XM  CC2   CD2   O1    111.70  3.000
 6XM  HC4   CC2   HC3   106.98  3.000
 6XM  HC4   CC2   N2    110.38  3.000
 6XM  HC3   CC2   N2    111.40  3.000
 6XM  HC4   CC2   CD2   108.16  3.000
 6XM  HC3   CC2   CD2   109.91  3.000
 6XM  N2    CC2   CD2   109.92  3.000
 6XM  CC2   N2    CC1   109.53  3.000
 6XM  CC2   N2    CB    112.82  3.000
 6XM  CC1   N2    CB    112.15  3.000
 6XM  C9    N1    C6    119.55  3.000
 6XM  C6    N1    CA    118.59  3.000
 6XM  C9    N1    CA    121.48  3.000
 6XM  C3    C6    C7    118.75  3.000
 6XM  C3    C6    N1    122.74  3.000
 6XM  C7    C6    N1    118.51  3.000
 6XM  C11   C7    C8    119.95  3.000
 6XM  C8    C7    C6    120.15  3.000
 6XM  C11   C7    C6    119.82  3.000
 6XM  H3    C3    C6    121.53  3.000
 6XM  H3    C3    C2    118.63  3.000
 6XM  C6    C3    C2    119.83  3.000
 6XM  O     C8    C7    120.65  3.000
 6XM  C7    C8    C1    121.65  3.000
 6XM  O     C8    C1    117.68  3.000
 6XM  C8'   O     C8    118.74  3.000
 6XM  C7'   C8'   C1'   121.73  3.000
 6XM  C7'   C8'   O     120.78  3.000
 6XM  C1'   C8'   O     117.48  3.000
 6XM  H1'   C1'   C2'   121.52  3.000
 6XM  H1'   C1'   C8'   120.75  3.000
 6XM  C2'   C1'   C8'   117.73  3.000
 6XM  H2'   C2'   C3'   118.89  3.000
 6XM  H2'   C2'   C1'   119.33  3.000
 6XM  C3'   C2'   C1'   121.76  3.000
 6XM  H3'   C3'   C6'   121.67  3.000
 6XM  H3'   C3'   C2'   118.38  3.000
 6XM  C6'   C3'   C2'   119.95  3.000
 6XM  N1'   C6'   C7'   118.57  3.000
 6XM  C7'   C6'   C3'   118.59  3.000
 6XM  N1'   C6'   C3'   122.84  3.000
 6XM  C11   C7'   C6'   120.12  3.000
 6XM  C11   C7'   C8'   119.72  3.000
 6XM  C6'   C7'   C8'   120.08  3.000
 6XM  H7    C11   C10   108.85  3.000
 6XM  H7    C11   C7'   108.99  3.000
 6XM  C10   C11   C7'   110.43  3.000
 6XM  H7    C11   C7    109.02  3.000
 6XM  C10   C11   C7    110.16  3.000
 6XM  C7'   C11   C7    109.35  3.000
 6XM  C9'   C10   C9    121.47  3.000
 6XM  C9    C10   C11   119.11  3.000
 6XM  C9'   C10   C11   119.23  3.000
 6XM  C4    C9    C10   118.91  3.000
 6XM  C4    C9    N1    122.11  3.000
 6XM  C10   C9    N1    118.98  3.000
 6XM  H4    C4    C5    118.78  3.000
 6XM  H4    C4    C9    121.93  3.000
 6XM  C5    C4    C9    119.28  3.000
 6XM  H5    C5    C4'   118.82  3.000
 6XM  H5    C5    C4    119.03  3.000
 6XM  C4'   C5    C4    122.13  3.000
 6XM  H4'   C4'   C9'   122.13  3.000
 6XM  H4'   C4'   C5    118.65  3.000
 6XM  C9'   C4'   C5    119.22  3.000
 6XM  N1'   C9'   C4'   121.64  3.000
 6XM  C4'   C9'   C10   118.94  3.000
 6XM  N1'   C9'   C10   119.41  3.000
 6XM  CA'   N1'   C9'   119.31  3.000
 6XM  C9'   N1'   C6'   120.02  3.000
 6XM  CA'   N1'   C6'   119.50  3.000
 6XM  HA1'  CA'   HA2'  105.48  3.000
 6XM  HA1'  CA'   CB'   111.29  3.000
 6XM  HA2'  CA'   CB'   109.31  3.000
 6XM  HA1'  CA'   N1'   107.83  3.000
 6XM  HA2'  CA'   N1'   108.64  3.000
 6XM  CB'   CA'   N1'   113.92  3.000
 6XM  HB2'  CB'   HB1'  105.98  3.000
 6XM  HB2'  CB'   N2'   107.87  3.000
 6XM  HB1'  CB'   N2'   111.87  3.000
 6XM  HB2'  CB'   CA'   108.81  3.000
 6XM  HB1'  CB'   CA'   110.34  3.000
 6XM  N2'   CB'   CA'   111.73  3.000
 6XM  CC1'  N2'   CC2'  109.65  3.000
 6XM  CC2'  N2'   CB'   111.23  3.000
 6XM  CC1'  N2'   CB'   112.83  3.000
 6XM  HC4'  CC2'  HC3'  107.18  3.000
 6XM  HC4'  CC2'  CD2'  108.77  3.000
 6XM  HC3'  CC2'  CD2'  109.44  3.000
 6XM  HC4'  CC2'  N2'   109.26  3.000
 6XM  HC3'  CC2'  N2'   111.77  3.000
 6XM  CD2'  CC2'  N2'   110.33  3.000
 6XM  HD4'  CD2'  HD3'  107.88  3.000
 6XM  HD4'  CD2'  O1'   110.43  3.000
 6XM  HD3'  CD2'  O1'   107.52  3.000
 6XM  HD4'  CD2'  CC2'  109.38  3.000
 6XM  HD3'  CD2'  CC2'  110.01  3.000
 6XM  O1'   CD2'  CC2'  111.54  3.000
 6XM  CD1'  O1'   CD2'  110.69  3.000
 6XM  HD1'  CD1'  HD2'  107.87  3.000
 6XM  HD1'  CD1'  CC1'  109.21  3.000
 6XM  HD2'  CD1'  CC1'  109.90  3.000
 6XM  HD1'  CD1'  O1'   110.50  3.000
 6XM  HD2'  CD1'  O1'   107.46  3.000
 6XM  CC1'  CD1'  O1'   111.81  3.000
 6XM  HC1'  CC1'  HC2'  107.03  3.000
 6XM  HC1'  CC1'  CD1'  109.77  3.000
 6XM  HC2'  CC1'  CD1'  107.92  3.000
 6XM  HC1'  CC1'  N2'   111.44  3.000
 6XM  HC2'  CC1'  N2'   110.38  3.000
 6XM  CD1'  CC1'  N2'   110.19  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
 6XM  CONST_01  C6    C7    C8    C1       0.00   0.0  0
 6XM  CONST_02  C6    C3    C2    C1       0.00   0.0  0
 6XM  CONST_03  C7    C8    C1    C2       0.00   0.0  0
 6XM  CONST_04  C7    C6    C3    C2       0.00   0.0  0
 6XM  CONST_05  C8    C7    C6    C3       0.00   0.0  0
 6XM  CONST_06  C8    C1    C2    C3       0.00   0.0  0
 6XM  CONST_07  C3'   C2'   C1'   C8'      0.00   0.0  0
 6XM  CONST_08  C3'   C6'   C7'   C8'      0.00   0.0  0
 6XM  CONST_09  C6'   C3'   C2'   C1'      0.00   0.0  0
 6XM  CONST_10  C6'   C7'   C8'   C1'      0.00   0.0  0
 6XM  CONST_11  C7'   C6'   C3'   C2'      0.00   0.0  0
 6XM  CONST_12  C7'   C8'   C1'   C2'      0.00   0.0  0
 6XM  CONST_13  C5    C4'   C9'   C10      0.00   0.0  0
 6XM  CONST_14  C5    C4    C9    C10      0.00   0.0  0
 6XM  CONST_15  C4'   C9'   C10   C9       0.00   0.0  0
 6XM  CONST_16  C4'   C5    C4    C9       0.00   0.0  0
 6XM  CONST_17  C9'   C4'   C5    C4       0.00   0.0  0
 6XM  CONST_18  C9'   C10   C9    C4       0.00   0.0  0
 6XM  CONST_19  H3    C3    C2    C1     180.00   0.0  0
 6XM  CONST_20  H4    C4    C9    N1       0.00   0.0  0
 6XM  CONST_21  H2    C2    C3    C6     180.00   0.0  0
 6XM  CONST_22  H1    C1    C8    C7     180.00   0.0  0
 6XM  CONST_23  H1'   C1'   C8'   O        0.00   0.0  0
 6XM  CONST_24  H2'   C2'   C1'   C8'    180.00   0.0  0
 6XM  CONST_25  H3'   C3'   C2'   C1'    180.00   0.0  0
 6XM  CONST_26  H4'   C4'   C9'   C10    180.00   0.0  0
 6XM  CONST_27  H5    C5    C4    C9     180.00   0.0  0
 6XM  Var_01    CD2   CC2   N2    CC1     56.93  30.0  1
 6XM  Var_02    CC2   N2    CC1   CD1    -57.14  30.0  1
 6XM  Var_03    CC2   CD2   O1    CD1     57.03  30.0  1
 6XM  Var_04    N2    CC1   CD1   O1      57.57  30.0  1
 6XM  Var_05    N2    CC2   CD2   O1     -57.25  30.0  1
 6XM  Var_06    C10   C9    N1    C6     -24.83  30.0  1
 6XM  Var_07    C9    N1    C6    C7      24.51  30.0  1
 6XM  Var_08    C1'   C8'   O     C8    -159.37  30.0  1
 6XM  Var_09    C9'   N1'   C6'   C3'    158.48  30.0  1
 6XM  Var_10    C4'   C9'   N1'   C6'   -158.60  30.0  1
 6XM  Var_11    O1'   CD1'  CC1'  N2'    -57.00  30.0  1
 6XM  Var_12    O1'   CD2'  CC2'  N2'     57.32  30.0  1
 6XM  Var_13    CD1'  CC1'  N2'   CC2'    55.96  30.0  1
 6XM  Var_14    CC1'  CD1'  O1'   CD2'    57.28  30.0  1
 6XM  Var_15    CC1'  N2'   CC2'  CD2'   -56.24  30.0  1
 6XM  Var_16    HD2   CD1   O1    CD2   -177.99  30.0  1
 6XM  Var_17    CC1   N2    CB    CA    -157.68  30.0  3
 6XM  Var_18    N1    CA    CB    N2    -178.27  30.0  2
 6XM  Var_19    CB'   CA'   N1'   C6'     84.05  30.0  1
 6XM  Var_20    N2'   CB'   CA'   N1'    171.01  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
 6XM  chir_01  C11  C7'  C10  C7  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
 6XM  plan-1  C1   0.020
 6XM  plan-1  C2   0.020
 6XM  plan-1  N1   0.020
 6XM  plan-1  C6   0.020
 6XM  plan-1  C7   0.020
 6XM  plan-1  C3   0.020
 6XM  plan-1  C8   0.020
 6XM  plan-1  O    0.020
 6XM  plan-1  C11  0.020
 6XM  plan-1  H1   0.020
 6XM  plan-1  H2   0.020
 6XM  plan-1  H3   0.020
 6XM  plan-2  O    0.020
 6XM  plan-2  C8'  0.020
 6XM  plan-2  C1'  0.020
 6XM  plan-2  C2'  0.020
 6XM  plan-2  C3'  0.020
 6XM  plan-2  C6'  0.020
 6XM  plan-2  C7'  0.020
 6XM  plan-2  C11  0.020
 6XM  plan-2  N1'  0.020
 6XM  plan-2  H1'  0.020
 6XM  plan-2  H2'  0.020
 6XM  plan-2  H3'  0.020
 6XM  plan-3  N1   0.020
 6XM  plan-3  C11  0.020
 6XM  plan-3  C10  0.020
 6XM  plan-3  C9   0.020
 6XM  plan-3  C4   0.020
 6XM  plan-3  C5   0.020
 6XM  plan-3  C4'  0.020
 6XM  plan-3  C9'  0.020
 6XM  plan-3  N1'  0.020
 6XM  plan-3  H4   0.020
 6XM  plan-3  H5   0.020
 6XM  plan-3  H4'  0.020

