# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Mar  9 16:55:14 2022
#   Inital geometry file: a 192 line input string
#   Ligand name: 3-{[(4R,5S,6S,7R)-4,7-dibenzyl-3-(cyclopropylmethyl)-5,6-dihydroxy-2-oxo-1,3-diazepan-1-yl]methyl}-N-1,3-thiazol-2-ylbenzamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: O[C@@H]1[C@@H](O)[C@@H](Cc2ccccc2)N(Cc3cccc(c3)C(=O)Nc4sccn4)C(=O)N(CC5CC5)[C@@H]1Cc6ccccc6
#
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
 846  846  3-{[(4R,5S,6S,7R)-4,7-dibenzyl-3-(cyclopropylmethyl)-5,6-dihydroxy-2-oxo-1,3-diazepan-1-yl]methyl}-N-1,3-thiazol-2-ylbenzamide  ligand  79  43  .  2022-09-16  2023-02-02
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

data_comp_846
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
 846  C1    C  C     0   0.725   -8.4627  14.9982  27.8621
 846  C2    C  CH2   0  -0.340   -8.5806  14.4570  30.1917
 846  C3    C  CH1   0  -0.124  -10.3201  15.9369  29.2149
 846  C4    C  CH1   0   0.064  -10.2954  17.4498  29.0082
 846  C5    C  CH1   0   0.021   -9.9849  17.8643  27.5823
 846  C6    C  CH1   0  -0.141   -8.6303  17.3575  27.0804
 846  C7    C  CH2   0  -0.331   -8.3758  15.4937  25.4830
 846  C20   C  CR6   0   0.082   -8.7104  15.1228  31.5351
 846  C21   C  CR16  0  -0.335   -9.5873  14.6090  32.4796
 846  C22   C  CR6   0  -0.025   -9.7223  15.1938  33.7381
 846  C23   C  CR16  0  -0.273   -8.9654  16.3218  34.0441
 846  C24   C  CR16  0  -0.224   -8.0823  16.8388  33.1085
 846  C25   C  CR16  0  -0.287   -7.9546  16.2453  31.8618
 846  C26   C  C     0   0.568  -10.6751  14.6939  34.7650
 846  C27   C  CR5   0   0.296  -12.1605  12.8782  35.3661
 846  C28   C  CR15  0  -0.019  -13.5771  11.3487  36.0239
 846  C29   C  CR15  0  -0.514  -13.7768  12.2329  37.0292
 846  C31   C  CH2   0  -0.562  -11.4083  15.1958  28.4188
 846  C32   C  CR6   0   0.143  -11.6474  13.8222  28.9849
 846  C33   C  CR16  0  -0.326  -11.1990  12.6771  28.3345
 846  C34   C  CR16  0  -0.238  -11.3616  11.4209  28.9062
 846  C35   C  CR16  0  -0.273  -11.9790  11.2910  30.1422
 846  C36   C  CR16  0  -0.238  -12.4456  12.4255  30.7962
 846  C37   C  CR16  0  -0.303  -12.2827  13.6761  30.2186
 846  C61   C  CH2   0  -0.555   -7.4207  17.8541  27.8877
 846  C62   C  CR6   0   0.161   -6.1310  17.5481  27.1789
 846  C63   C  CR16  0  -0.299   -5.7472  18.2979  26.0675
 846  C64   C  CR16  0  -0.239   -4.5848  18.0000  25.3715
 846  C65   C  CR16  0  -0.270   -3.7809  16.9418  25.7786
 846  C66   C  CR16  0  -0.240   -4.1473  16.1931  26.8882
 846  C67   C  CR16  0  -0.322   -5.3131  16.4963  27.5816
 846  C70   C  CH1   0  -0.234   -9.6017  15.6612  24.6235
 846  C71   C  CH2   0  -0.491   -9.7608  14.7994  23.4098
 846  C72   C  CH2   0  -0.495  -10.6410  14.5849  24.6057
 846  N2    N  NT    0  -0.509   -8.9907  15.3328  29.0950
 846  N7    N  NT    0  -0.492   -8.6122  15.9148  26.8598
 846  N26   N  NH1   0  -0.720  -11.2148  13.4611  34.5576
 846  N27   N  N     0  -0.426  -12.6595  11.7179  35.0815
 846  O1    O  O     0  -0.510   -7.8815  13.9335  27.6911
 846  O4    O  OH1   0  -0.671  -11.5521  17.9363  29.4135
 846  O5    O  OH1   0  -0.671  -10.0311  19.2759  27.5644
 846  O26   O  O     0  -0.444  -10.9722  15.3439  35.7520
 846  S29   S  S2    0   0.234  -12.7700  13.6138  36.8073
 846  H21A  H  HCH2  0   0.272   -7.5366  14.1877  30.0365
 846  H22   H  HCH2  0   0.249   -9.1503  13.5228  30.1950
 846  H3    H  HCH1  0   0.286  -10.5908  15.8263  30.2669
 846  H4    H  HCH1  0   0.226   -9.5067  17.8447  29.6679
 846  H5    H  HCH1  0   0.240  -10.7532  17.4479  26.9149
 846  H6    H  HCH1  0   0.276   -8.5238  17.7904  26.0805
 846  H71   H  HCH2  0   0.256   -8.0648  14.4513  25.4783
 846  H72   H  HCH2  0   0.246   -7.5427  16.0711  25.0712
 846  H21   H  HCR6  0   0.262  -10.1831  13.7539  32.1847
 846  H23   H  HCR6  0   0.266   -9.0611  16.7929  35.0128
 846  H24   H  HCR6  0   0.266   -7.4893  17.7094  33.3553
 846  H25   H  HCR6  0   0.272   -7.2599  16.6561  31.1387
 846  H28   H  HCR5  0   0.271  -14.0854  10.4005  35.9242
 846  H29   H  HCR5  0   0.301  -14.4485  12.1543  37.8690
 846  H311  H  HCH2  0   0.264  -12.3283  15.7807  28.4775
 846  H312  H  HCH2  0   0.277  -11.1479  15.1277  27.3609
 846  H33   H  HCR6  0   0.256  -10.7103  12.7647  27.3718
 846  H34   H  HCR6  0   0.251  -11.0005  10.5434  28.3848
 846  H35   H  HCR6  0   0.252  -12.1017  10.3140  30.5915
 846  H36   H  HCR6  0   0.251  -12.9325  12.3350  31.7595
 846  H37   H  HCR6  0   0.250  -12.6468  14.5554  30.7394
 846  H611  H  HCH2  0   0.258   -7.5243  18.9330  28.0188
 846  H612  H  HCH2  0   0.270   -7.4125  17.4137  28.8844
 846  H63   H  HCR6  0   0.245   -6.3666  19.1267  25.7423
 846  H64   H  HCR6  0   0.251   -4.3036  18.5949  24.5118
 846  H65   H  HCR6  0   0.251   -2.8736  16.7060  25.2372
 846  H66   H  HCR6  0   0.250   -3.5256  15.3699  27.2172
 846  H67   H  HCR6  0   0.246   -5.5865  15.9095  28.4510
 846  H70   H  HCH1  0   0.255   -9.9670  16.6798  24.5288
 846  H711  H  HCH2  0   0.250  -10.1947  15.2388  22.5211
 846  H712  H  HCH2  0   0.244   -8.9931  14.0611  23.2109
 846  H721  H  HCH2  0   0.253  -10.4632  13.7021  25.2079
 846  H722  H  HCH2  0   0.249  -11.6821  14.8733  24.5387
 846  HN6   H  HNH1  0   0.434  -10.9259  12.8903  33.7765
 846  HO4   H  HOH1  0   0.448  -11.5988  18.8674  29.1702
 846  HO5   H  HOH1  0   0.458  -10.1108  19.5745  26.6526

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
 846  C1   N2    single    1.382  0.020  1.382
 846  C1   N7    single    1.366  0.020  1.366
 846  C1   O1    double    1.225  0.020  1.225
 846  C2   C20   single    1.505  0.020  1.505
 846  C2   N2    single    1.462  0.020  1.462
 846  C2   H21A  single    0.970  0.020  1.090
 846  C2   H22   single    0.970  0.020  1.090
 846  C3   C4    single    1.527  0.020  1.527
 846  C3   C31   single    1.539  0.020  1.539
 846  C3   N2    single    1.465  0.020  1.465
 846  C3   H3    single    0.970  0.020  1.090
 846  C4   C5    single    1.517  0.020  1.517
 846  C4   O4    single    1.407  0.020  1.407
 846  C4   H4    single    0.970  0.020  1.090
 846  C5   C6    single    1.531  0.020  1.531
 846  C5   O5    single    1.413  0.020  1.413
 846  C5   H5    single    0.970  0.020  1.090
 846  C6   C61   single    1.537  0.020  1.537
 846  C6   N7    single    1.460  0.020  1.460
 846  C6   H6    single    0.970  0.020  1.090
 846  C7   C70   single    1.507  0.020  1.507
 846  C7   N7    single    1.459  0.020  1.459
 846  C7   H71   single    0.970  0.020  1.090
 846  C7   H72   single    0.970  0.020  1.090
 846  C20  C21   aromatic  1.387  0.020  1.387
 846  C20  C25   aromatic  1.392  0.020  1.392
 846  C21  C22   aromatic  1.394  0.020  1.394
 846  C21  H21   single    0.930  0.020  1.080
 846  C22  C23   aromatic  1.392  0.020  1.392
 846  C22  C26   single    1.487  0.020  1.487
 846  C23  C24   aromatic  1.387  0.020  1.387
 846  C23  H23   single    0.930  0.020  1.080
 846  C24  C25   aromatic  1.387  0.020  1.387
 846  C24  H24   single    0.930  0.020  1.080
 846  C25  H25   single    0.930  0.020  1.080
 846  C26  N26   single    1.362  0.020  1.362
 846  C26  O26   double    1.219  0.020  1.219
 846  C27  N26   single    1.374  0.020  1.374
 846  C27  N27   aromatic  1.295  0.020  1.295
 846  C27  S29   aromatic  1.729  0.020  1.729
 846  C28  C29   aromatic  1.354  0.020  1.354
 846  C28  N27   aromatic  1.366  0.020  1.366
 846  C28  H28   single    0.930  0.020  1.080
 846  C29  S29   aromatic  1.723  0.020  1.723
 846  C29  H29   single    0.930  0.020  1.080
 846  C31  C32   single    1.505  0.020  1.505
 846  C31  H311  single    0.970  0.020  1.090
 846  C31  H312  single    0.970  0.020  1.090
 846  C32  C33   aromatic  1.391  0.020  1.391
 846  C32  C37   aromatic  1.395  0.020  1.395
 846  C33  C34   aromatic  1.390  0.020  1.390
 846  C33  H33   single    0.930  0.020  1.080
 846  C34  C35   aromatic  1.388  0.020  1.388
 846  C34  H34   single    0.930  0.020  1.080
 846  C35  C36   aromatic  1.390  0.020  1.390
 846  C35  H35   single    0.930  0.020  1.080
 846  C36  C37   aromatic  1.387  0.020  1.387
 846  C36  H36   single    0.930  0.020  1.080
 846  C37  H37   single    0.930  0.020  1.080
 846  C61  C62   single    1.503  0.020  1.503
 846  C61  H611  single    0.970  0.020  1.090
 846  C61  H612  single    0.970  0.020  1.090
 846  C62  C63   aromatic  1.395  0.020  1.395
 846  C62  C67   aromatic  1.392  0.020  1.392
 846  C63  C64   aromatic  1.387  0.020  1.387
 846  C63  H63   single    0.930  0.020  1.080
 846  C64  C65   aromatic  1.390  0.020  1.390
 846  C64  H64   single    0.930  0.020  1.080
 846  C65  C66   aromatic  1.388  0.020  1.388
 846  C65  H65   single    0.930  0.020  1.080
 846  C66  C67   aromatic  1.390  0.020  1.390
 846  C66  H66   single    0.930  0.020  1.080
 846  C67  H67   single    0.930  0.020  1.080
 846  C70  C71   single    1.497  0.020  1.497
 846  C70  C72   single    1.496  0.020  1.496
 846  C70  H70   single    0.970  0.020  1.090
 846  C71  C72   single    1.500  0.020  1.500
 846  C71  H711  single    0.970  0.020  1.090
 846  C71  H712  single    0.970  0.020  1.090
 846  C72  H721  single    0.970  0.020  1.090
 846  C72  H722  single    0.970  0.020  1.090
 846  N26  HN6   single    0.860  0.020  1.020
 846  O4   HO4   single    0.850  0.020  0.980
 846  O5   HO5   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
 846  O1    C1   N7    122.18  3.000
 846  O1    C1   N2    121.07  3.000
 846  N7    C1   N2    116.75  3.000
 846  H22   C2   H21A  106.76  3.000
 846  H22   C2   N2    111.57  3.000
 846  H21A  C2   N2    108.06  3.000
 846  H22   C2   C20   109.27  3.000
 846  H21A  C2   C20   108.61  3.000
 846  N2    C2   C20   112.36  3.000
 846  H3    C3   N2    105.20  3.000
 846  H3    C3   C31   105.92  3.000
 846  N2    C3   C31   113.63  3.000
 846  H3    C3   C4    103.57  3.000
 846  N2    C3   C4    112.50  3.000
 846  C31   C3   C4    114.75  3.000
 846  H4    C4   O4    110.06  3.000
 846  H4    C4   C5    108.57  3.000
 846  O4    C4   C5    111.04  3.000
 846  H4    C4   C3    106.60  3.000
 846  O4    C4   C3    106.80  3.000
 846  C5    C4   C3    113.65  3.000
 846  H5    C5   O5    110.36  3.000
 846  H5    C5   C6    107.09  3.000
 846  O5    C5   C6    110.83  3.000
 846  H5    C5   C4    108.91  3.000
 846  O5    C5   C4    106.15  3.000
 846  C6    C5   C4    113.51  3.000
 846  H6    C6   N7    104.58  3.000
 846  H6    C6   C61   105.99  3.000
 846  N7    C6   C61   112.90  3.000
 846  H6    C6   C5    104.75  3.000
 846  N7    C6   C5    112.81  3.000
 846  C61   C6   C5    114.66  3.000
 846  H72   C7   H71   106.64  3.000
 846  H72   C7   N7    109.04  3.000
 846  H71   C7   N7    109.08  3.000
 846  H72   C7   C70   110.26  3.000
 846  H71   C7   C70   109.67  3.000
 846  N7    C7   C70   111.99  3.000
 846  C25   C20  C21   118.81  3.000
 846  C25   C20  C2    121.29  3.000
 846  C21   C20  C2    119.90  3.000
 846  H21   C21  C22   121.58  3.000
 846  H21   C21  C20   117.04  3.000
 846  C22   C21  C20   121.35  3.000
 846  C26   C22  C23   117.95  3.000
 846  C26   C22  C21   122.97  3.000
 846  C23   C22  C21   119.05  3.000
 846  H23   C23  C24   119.89  3.000
 846  H23   C23  C22   120.11  3.000
 846  C24   C23  C22   120.00  3.000
 846  H24   C24  C25   119.94  3.000
 846  H24   C24  C23   119.68  3.000
 846  C25   C24  C23   120.38  3.000
 846  H25   C25  C24   119.79  3.000
 846  H25   C25  C20   119.80  3.000
 846  C24   C25  C20   120.41  3.000
 846  O26   C26  N26   120.64  3.000
 846  O26   C26  C22   122.42  3.000
 846  N26   C26  C22   116.94  3.000
 846  S29   C27  N27   115.38  3.000
 846  S29   C27  N26   123.54  3.000
 846  N27   C27  N26   121.08  3.000
 846  H28   C28  N27   119.31  3.000
 846  H28   C28  C29   124.91  3.000
 846  N27   C28  C29   115.78  3.000
 846  H29   C29  S29   121.51  3.000
 846  H29   C29  C28   128.52  3.000
 846  S29   C29  C28   109.97  3.000
 846  H312  C31  H311  106.64  3.000
 846  H312  C31  C32   110.22  3.000
 846  H311  C31  C32   109.57  3.000
 846  H312  C31  C3    111.27  3.000
 846  H311  C31  C3    108.07  3.000
 846  C32   C31  C3    110.94  3.000
 846  C37   C32  C33   118.29  3.000
 846  C37   C32  C31   120.04  3.000
 846  C33   C32  C31   121.62  3.000
 846  H33   C33  C34   119.44  3.000
 846  H33   C33  C32   119.63  3.000
 846  C34   C33  C32   120.93  3.000
 846  H34   C34  C35   120.09  3.000
 846  H34   C34  C33   119.71  3.000
 846  C35   C34  C33   120.20  3.000
 846  H35   C35  C36   120.22  3.000
 846  H35   C35  C34   120.31  3.000
 846  C36   C35  C34   119.47  3.000
 846  H36   C36  C37   119.90  3.000
 846  H36   C36  C35   120.07  3.000
 846  C37   C36  C35   120.03  3.000
 846  H37   C37  C36   119.43  3.000
 846  H37   C37  C32   119.50  3.000
 846  C36   C37  C32   121.06  3.000
 846  H612  C61  H611  106.88  3.000
 846  H612  C61  C62   110.03  3.000
 846  H611  C61  C62   109.83  3.000
 846  H612  C61  C6    110.84  3.000
 846  H611  C61  C6    107.92  3.000
 846  C62   C61  C6    111.21  3.000
 846  C67   C62  C63   118.37  3.000
 846  C67   C62  C61   121.44  3.000
 846  C63   C62  C61   120.16  3.000
 846  H63   C63  C64   119.48  3.000
 846  H63   C63  C62   119.52  3.000
 846  C64   C63  C62   121.00  3.000
 846  H64   C64  C65   120.04  3.000
 846  H64   C64  C63   119.87  3.000
 846  C65   C64  C63   120.08  3.000
 846  H65   C65  C66   120.24  3.000
 846  H65   C65  C64   120.28  3.000
 846  C66   C65  C64   119.49  3.000
 846  H66   C66  C67   119.72  3.000
 846  H66   C66  C65   120.11  3.000
 846  C67   C66  C65   120.17  3.000
 846  H67   C67  C66   119.58  3.000
 846  H67   C67  C62   119.53  3.000
 846  C66   C67  C62   120.89  3.000
 846  H70   C70  C72   116.10  3.000
 846  H70   C70  C71   115.68  3.000
 846  C72   C70  C71    60.16  3.000
 846  H70   C70  C7    115.32  3.000
 846  C72   C70  C7    119.47  3.000
 846  C71   C70  C7    119.02  3.000
 846  H712  C71  H711  114.20  3.000
 846  H712  C71  C72   117.69  3.000
 846  H711  C71  C72   118.52  3.000
 846  H712  C71  C70   117.76  3.000
 846  H711  C71  C70   118.34  3.000
 846  C72   C71  C70    59.90  3.000
 846  H722  C72  H721  114.17  3.000
 846  H722  C72  C71   118.48  3.000
 846  H721  C72  C71   117.60  3.000
 846  H722  C72  C70   118.50  3.000
 846  H721  C72  C70   117.75  3.000
 846  C71   C72  C70    59.94  3.000
 846  C3    N2   C2    116.11  3.000
 846  C3    N2   C1    121.29  3.000
 846  C2    N2   C1    114.64  3.000
 846  C7    N7   C6    115.46  3.000
 846  C7    N7   C1    118.74  3.000
 846  C6    N7   C1    123.61  3.000
 846  HN6   N26  C27   114.35  3.000
 846  HN6   N26  C26   121.09  3.000
 846  C27   N26  C26   124.56  3.000
 846  C28   N27  C27   110.45  3.000
 846  HO4   O4   C4    107.73  3.000
 846  HO5   O5   C5    108.94  3.000
 846  C29   S29  C27    88.41  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
 846  CONST_01  C23   C22  C21  C20     0.00   0.0  0
 846  CONST_02  C23   C24  C25  C20     0.00   0.0  0
 846  CONST_03  C24   C25  C20  C21     0.00   0.0  0
 846  CONST_04  C24   C23  C22  C21     0.00   0.0  0
 846  CONST_05  C25   C20  C21  C22     0.00   0.0  0
 846  CONST_06  C25   C24  C23  C22     0.00   0.0  0
 846  CONST_07  C29   C28  N27  C27     0.00   0.0  0
 846  CONST_08  C28   C29  S29  C27     0.00   0.0  0
 846  CONST_09  S29   C27  N27  C28     0.00   0.0  0
 846  CONST_10  N27   C27  S29  C29     0.00   0.0  0
 846  CONST_11  C35   C34  C33  C32     0.00   0.0  0
 846  CONST_12  C35   C36  C37  C32     0.00   0.0  0
 846  CONST_13  C36   C37  C32  C33     0.00   0.0  0
 846  CONST_14  C36   C35  C34  C33     0.00   0.0  0
 846  CONST_15  C37   C32  C33  C34     0.00   0.0  0
 846  CONST_16  C37   C36  C35  C34     0.00   0.0  0
 846  CONST_17  C65   C64  C63  C62     0.00   0.0  0
 846  CONST_18  C65   C66  C67  C62     0.00   0.0  0
 846  CONST_19  C66   C67  C62  C63     0.00   0.0  0
 846  CONST_20  C66   C65  C64  C63     0.00   0.0  0
 846  CONST_21  C67   C62  C63  C64     0.00   0.0  0
 846  CONST_22  C67   C66  C65  C64     0.00   0.0  0
 846  CONST_23  S29   C29  C28  N27     0.00   0.0  0
 846  CONST_24  C22   C21  C20  C2    180.00   0.0  0
 846  CONST_25  C24   C25  C20  C2    180.00   0.0  0
 846  CONST_26  C26   C22  C21  C20   180.00   0.0  0
 846  CONST_27  C26   C22  C23  C24   180.00   0.0  0
 846  CONST_28  N26   C27  N27  C28   180.00   0.0  0
 846  CONST_29  N26   C27  S29  C29   180.00   0.0  0
 846  CONST_30  C34   C33  C32  C31   180.00   0.0  0
 846  CONST_31  C36   C37  C32  C31   180.00   0.0  0
 846  CONST_32  C64   C63  C62  C61   180.00   0.0  0
 846  CONST_33  C66   C67  C62  C61   180.00   0.0  0
 846  CONST_34  H24   C24  C25  C20   180.00   0.0  0
 846  CONST_35  H25   C25  C20  C21   180.00   0.0  0
 846  CONST_36  H23   C23  C22  C21   180.00   0.0  0
 846  CONST_37  H21   C21  C22  C23   180.00   0.0  0
 846  CONST_38  H28   C28  N27  C27   180.00   0.0  0
 846  CONST_39  H29   C29  S29  C27   180.00   0.0  0
 846  CONST_40  H34   C34  C33  C32   180.00   0.0  0
 846  CONST_41  H36   C36  C37  C32   180.00   0.0  0
 846  CONST_42  H37   C37  C32  C33   180.00   0.0  0
 846  CONST_43  H35   C35  C34  C33   180.00   0.0  0
 846  CONST_44  H33   C33  C34  C35   180.00   0.0  0
 846  CONST_45  H64   C64  C63  C62   180.00   0.0  0
 846  CONST_46  H66   C66  C67  C62   180.00   0.0  0
 846  CONST_47  H67   C67  C62  C63   180.00   0.0  0
 846  CONST_48  H65   C65  C64  C63   180.00   0.0  0
 846  CONST_49  H63   C63  C64  C65   180.00   0.0  0
 846  CONST_50  C27   N26  C26  C22   180.00   0.0  0
 846  CONST_51  N27   C27  N26  C26   180.00   0.0  0
 846  CONST_52  S29   C27  N26  C26     0.00   0.0  0
 846  CONST_53  HN6   N26  C27  N27     0.00   0.0  0
 846  CONST_54  O26   C26  N26  C27     0.00   0.0  0
 846  Var_01    C33   C32  C31  C3   -106.29  30.0  2
 846  Var_02    C63   C62  C61  C6     74.89  30.0  2
 846  Var_03    C72   C71  C70  C7    109.30  30.0  1
 846  Var_04    N2    C2   C20  C21   117.13  30.0  3
 846  Var_05    N7    C7   C70  C71  -154.57  30.0  2
 846  Var_06    H721  C72  C71  C70  -107.72  30.0  1
 846  Var_07    N26   C26  C22  C21    14.09  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
 846  chir_01  C3   C4  C31  N2   negativ
 846  chir_02  C4   O4  C3   C5   negativ
 846  chir_03  C5   O5  C4   C6   positiv
 846  chir_04  C6   N7  C5   C61  negativ
 846  chir_05  C70  C7  C71  C72  both

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
 846  plan-1  C27  0.020
 846  plan-1  C28  0.020
 846  plan-1  C29  0.020
 846  plan-1  N26  0.020
 846  plan-1  N27  0.020
 846  plan-1  S29  0.020
 846  plan-1  H28  0.020
 846  plan-1  H29  0.020
 846  plan-2  C2   0.020
 846  plan-2  C20  0.020
 846  plan-2  C21  0.020
 846  plan-2  C22  0.020
 846  plan-2  C23  0.020
 846  plan-2  C24  0.020
 846  plan-2  C25  0.020
 846  plan-2  C26  0.020
 846  plan-2  H21  0.020
 846  plan-2  H23  0.020
 846  plan-2  H24  0.020
 846  plan-2  H25  0.020
 846  plan-3  C31  0.020
 846  plan-3  C32  0.020
 846  plan-3  C33  0.020
 846  plan-3  C34  0.020
 846  plan-3  C35  0.020
 846  plan-3  C36  0.020
 846  plan-3  C37  0.020
 846  plan-3  H33  0.020
 846  plan-3  H34  0.020
 846  plan-3  H35  0.020
 846  plan-3  H36  0.020
 846  plan-3  H37  0.020
 846  plan-4  C61  0.020
 846  plan-4  C62  0.020
 846  plan-4  C63  0.020
 846  plan-4  C64  0.020
 846  plan-4  C65  0.020
 846  plan-4  C66  0.020
 846  plan-4  C67  0.020
 846  plan-4  H63  0.020
 846  plan-4  H64  0.020
 846  plan-4  H65  0.020
 846  plan-4  H66  0.020
 846  plan-4  H67  0.020
 846  plan-5  C1   0.020
 846  plan-5  C2   0.020
 846  plan-5  C3   0.020
 846  plan-5  C6   0.020
 846  plan-5  C7   0.020
 846  plan-5  N2   0.020
 846  plan-5  N7   0.020
 846  plan-5  O1   0.020
 846  plan-6  C22  0.020
 846  plan-6  C26  0.020
 846  plan-6  C27  0.020
 846  plan-6  N26  0.020
 846  plan-6  O26  0.020
 846  plan-6  HN6  0.020

