# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Mar 11 14:54:35 2022
#   Inital geometry file: a 194 line input string
#   Ligand name: (4R,5S,6S,7R)-4,7-dibenzyl-5,6-dihydroxy-1,3-bis[4-(hydroxymethyl)benzyl]-1,3-diazepan-2-one
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OCc1ccc(CN2[C@H](Cc3ccccc3)[C@H](O)[C@@H](O)[C@@H](Cc4ccccc4)N(Cc5ccc(CO)cc5)C2=O)cc1
#
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
 DMP  DMP  (4R,5S,6S,7R)-4,7-dibenzyl-5,6-dihydroxy-1,3-bis[4-(hydroxymethyl)benzyl]-1,3-diazepan-2-one  ligand  80  42  .  2022-03-18  2022-03-18
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_DMP
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
 DMP  C1    C  C     0   0.738   -8.8229  15.2959  28.0598
 DMP  C3    C  CH1   0  -0.125   -8.6869  17.6344  27.2219
 DMP  C4    C  CH1   0   0.067  -10.0856  18.2278  27.3766
 DMP  C5    C  CH1   0   0.022  -10.7661  17.8463  28.6790
 DMP  C6    C  CH1   0  -0.134  -10.9272  16.3353  28.8741
 DMP  C21   C  CR6   0   0.080   -8.6526  16.2810  24.5646
 DMP  C22   C  CR16  0  -0.282   -9.9437  15.9295  24.1826
 DMP  C23   C  CR16  0  -0.289  -10.5134  16.4623  23.0367
 DMP  C24   C  CR6   0   0.058   -9.8051  17.3510  22.2319
 DMP  C25   C  CR16  0  -0.274   -8.5120  17.6997  22.6095
 DMP  C26   C  CR16  0  -0.284   -7.9463  17.1703  23.7614
 DMP  C27   C  CH2   0  -0.206  -10.4159  17.8890  20.9678
 DMP  C30   C  CH2   0  -0.555   -7.6806  18.0843  28.2927
 DMP  C31   C  CR6   0   0.151   -6.2788  17.6716  27.9394
 DMP  C32   C  CR16  0  -0.323   -5.6441  16.6275  28.6050
 DMP  C33   C  CR16  0  -0.239   -4.3676  16.2187  28.2379
 DMP  C34   C  CR16  0  -0.271   -3.7053  16.8522  27.1958
 DMP  C35   C  CR16  0  -0.239   -4.3248  17.9035  26.5300
 DMP  C36   C  CR16  0  -0.298   -5.5982  18.3078  26.9015
 DMP  C60   C  CH2   0  -0.549  -11.8082  15.6529  27.8171
 DMP  C61   C  CR6   0   0.153  -12.1001  14.2204  28.1672
 DMP  C62   C  CR16  0  -0.300  -12.9646  13.9105  29.2169
 DMP  C63   C  CR16  0  -0.239  -13.2108  12.5927  29.5727
 DMP  C64   C  CR16  0  -0.271  -12.5964  11.5566  28.8786
 DMP  C65   C  CR16  0  -0.239  -11.7434  11.8519  27.8248
 DMP  C66   C  CR16  0  -0.324  -11.4992  13.1742  27.4741
 DMP  C71   C  CR6   0   0.072   -9.8079  15.6807  31.5517
 DMP  C72   C  CR16  0  -0.281  -10.9334  15.4582  32.3363
 DMP  C73   C  CR16  0  -0.279  -11.1683  16.2037  33.4848
 DMP  C74   C  CR6   0   0.044  -10.2780  17.1979  33.8745
 DMP  C75   C  CR16  0  -0.282   -9.1521  17.4258  33.0860
 DMP  C76   C  CR16  0  -0.281   -8.9167  16.6756  31.9455
 DMP  C77   C  CH2   0  -0.194  -10.4800  17.9868  35.1387
 DMP  N2    N  NT    0  -0.504   -8.7138  16.1860  27.0196
 DMP  N7    N  NT    0  -0.506   -9.6467  15.6644  29.0974
 DMP  O1    O  O     0  -0.512   -8.2170  14.2314  28.0659
 DMP  O4    O  OH1   0  -0.672   -9.9531  19.6251  27.2721
 DMP  O5    O  OH1   0  -0.671  -12.0256  18.4862  28.6644
 DMP  O27   O  OH1   0  -0.662  -10.1324  19.2645  20.8536
 DMP  O77   O  OH1   0  -0.662  -11.8543  18.1638  35.3805
 DMP  H3    H  HCH1  0   0.285   -8.3266  18.0452  26.2754
 DMP  H4    H  HCH1  0   0.225  -10.6853  17.8394  26.5388
 DMP  H5    H  HCH1  0   0.239  -10.1630  18.2182  29.5196
 DMP  H6    H  HCH1  0   0.279  -11.4643  16.2428  29.8222
 DMP  H201  H  HCH2  0   0.270   -8.1186  14.6229  25.7888
 DMP  H202  H  HCH2  0   0.251   -6.9726  15.9485  25.8468
 DMP  H22   H  HCR6  0   0.259  -10.5119  15.2332  24.7883
 DMP  H23   H  HCR6  0   0.249  -11.5243  16.1813  22.7647
 DMP  H25   H  HCR6  0   0.247   -7.9357  18.3885  22.0050
 DMP  H26   H  HCR6  0   0.252   -6.9386  17.4561  24.0422
 DMP  H271  H  HCH2  0   0.216  -10.0100  17.3298  20.1145
 DMP  H272  H  HCH2  0   0.210  -11.4960  17.6944  20.9791
 DMP  H301  H  HCH2  0   0.262   -7.7372  19.1715  28.3708
 DMP  H302  H  HCH2  0   0.263   -7.9451  17.6852  29.2716
 DMP  H32   H  HCR6  0   0.251   -6.1514  16.1290  29.4231
 DMP  H33   H  HCR6  0   0.251   -3.8915  15.4034  28.7677
 DMP  H34   H  HCR6  0   0.251   -2.7115  16.5344  26.9076
 DMP  H35   H  HCR6  0   0.251   -3.8136  18.4096  25.7209
 DMP  H36   H  HCR6  0   0.247   -6.0737  19.1274  26.3737
 DMP  H601  H  HCH2  0   0.259  -12.7429  16.2136  27.7560
 DMP  H602  H  HCH2  0   0.262  -11.3481  15.7013  26.8304
 DMP  H62   H  HCR6  0   0.247  -13.4479  14.7121  29.7648
 DMP  H63   H  HCR6  0   0.251  -13.8842  12.3728  30.3914
 DMP  H64   H  HCR6  0   0.251  -12.7871  10.5273  29.1541
 DMP  H65   H  HCR6  0   0.251  -11.2657  11.0524  27.2728
 DMP  H66   H  HCR6  0   0.253  -10.8362  13.3939  26.6453
 DMP  H701  H  HCH2  0   0.269   -8.5496  14.4423  30.3649
 DMP  H702  H  HCH2  0   0.249  -10.2478  14.0162  30.2835
 DMP  H72   H  HCR6  0   0.252  -11.6406  14.6885  32.0476
 DMP  H73   H  HCR6  0   0.247  -12.0536  16.0023  34.0734
 DMP  H75   H  HCR6  0   0.249   -8.4476  18.2000  33.3682
 DMP  H76   H  HCR6  0   0.256   -8.0267  16.8669  31.3569
 DMP  H771  H  HCH2  0   0.219   -9.9974  17.4488  35.9657
 DMP  H772  H  HCH2  0   0.210   -9.9543  18.9465  35.0490
 DMP  HO4   H  HOH1  0   0.448  -10.8051  20.0169  27.4942
 DMP  HO5   H  HOH1  0   0.458  -12.3654  18.5242  29.5640
 DMP  HO27  H  HOH1  0   0.455  -10.3583  19.5423  19.9611
 DMP  HO77  H  HOH1  0   0.457  -11.9619  18.4808  36.2816
 DMP  C20   C  CH2   0  -0.372   -8.0398  15.7078  25.8147
 DMP  C70   C  CH2   0  -0.365   -9.5526  14.8619  30.3145

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
 DMP  C1   N2    single    1.373  0.020  1.373
 DMP  C1   N7    single    1.375  0.020  1.375
 DMP  C1   O1    double    1.225  0.020  1.225
 DMP  C3   C4    single    1.527  0.020  1.527
 DMP  C3   C30   single    1.537  0.020  1.537
 DMP  C3   N2    single    1.463  0.020  1.463
 DMP  C3   H3    single    0.970  0.020  1.090
 DMP  C4   C5    single    1.518  0.020  1.518
 DMP  C4   O4    single    1.407  0.020  1.407
 DMP  C4   H4    single    0.970  0.020  1.090
 DMP  C5   C6    single    1.532  0.020  1.532
 DMP  C5   O5    single    1.413  0.020  1.413
 DMP  C5   H5    single    0.970  0.020  1.090
 DMP  C6   C60   single    1.536  0.020  1.536
 DMP  C6   N7    single    1.463  0.020  1.463
 DMP  C6   H6    single    0.970  0.020  1.090
 DMP  C20  C21   single    1.506  0.020  1.506
 DMP  C20  N2    single    1.461  0.020  1.461
 DMP  C20  H201  single    0.970  0.020  1.090
 DMP  C20  H202  single    0.970  0.020  1.090
 DMP  C21  C22   aromatic  1.392  0.020  1.392
 DMP  C21  C26   aromatic  1.391  0.020  1.391
 DMP  C22  C23   aromatic  1.386  0.020  1.386
 DMP  C22  H22   single    0.930  0.020  1.080
 DMP  C23  C24   aromatic  1.393  0.020  1.393
 DMP  C23  H23   single    0.930  0.020  1.080
 DMP  C24  C25   aromatic  1.391  0.020  1.391
 DMP  C24  C27   single    1.504  0.020  1.504
 DMP  C25  C26   aromatic  1.388  0.020  1.388
 DMP  C25  H25   single    0.930  0.020  1.080
 DMP  C26  H26   single    0.930  0.020  1.080
 DMP  C27  O27   single    1.409  0.020  1.409
 DMP  C27  H271  single    0.970  0.020  1.090
 DMP  C27  H272  single    0.970  0.020  1.090
 DMP  C30  C31   single    1.503  0.020  1.503
 DMP  C30  H301  single    0.970  0.020  1.090
 DMP  C30  H302  single    0.970  0.020  1.090
 DMP  C31  C32   aromatic  1.391  0.020  1.391
 DMP  C31  C36   aromatic  1.395  0.020  1.395
 DMP  C32  C33   aromatic  1.390  0.020  1.390
 DMP  C32  H32   single    0.930  0.020  1.080
 DMP  C33  C34   aromatic  1.388  0.020  1.388
 DMP  C33  H33   single    0.930  0.020  1.080
 DMP  C34  C35   aromatic  1.390  0.020  1.390
 DMP  C34  H34   single    0.930  0.020  1.080
 DMP  C35  C36   aromatic  1.387  0.020  1.387
 DMP  C35  H35   single    0.930  0.020  1.080
 DMP  C36  H36   single    0.930  0.020  1.080
 DMP  C60  C61   single    1.503  0.020  1.503
 DMP  C60  H601  single    0.970  0.020  1.090
 DMP  C60  H602  single    0.970  0.020  1.090
 DMP  C61  C62   aromatic  1.395  0.020  1.395
 DMP  C61  C66   aromatic  1.391  0.020  1.391
 DMP  C62  C63   aromatic  1.387  0.020  1.387
 DMP  C62  H62   single    0.930  0.020  1.080
 DMP  C63  C64   aromatic  1.390  0.020  1.390
 DMP  C63  H63   single    0.930  0.020  1.080
 DMP  C64  C65   aromatic  1.388  0.020  1.388
 DMP  C64  H64   single    0.930  0.020  1.080
 DMP  C65  C66   aromatic  1.390  0.020  1.390
 DMP  C65  H65   single    0.930  0.020  1.080
 DMP  C66  H66   single    0.930  0.020  1.080
 DMP  C70  C71   single    1.505  0.020  1.505
 DMP  C70  N7    single    1.461  0.020  1.461
 DMP  C70  H701  single    0.970  0.020  1.090
 DMP  C70  H702  single    0.970  0.020  1.090
 DMP  C71  C72   aromatic  1.390  0.020  1.390
 DMP  C71  C76   aromatic  1.393  0.020  1.393
 DMP  C72  C73   aromatic  1.389  0.020  1.389
 DMP  C72  H72   single    0.930  0.020  1.080
 DMP  C73  C74   aromatic  1.390  0.020  1.390
 DMP  C73  H73   single    0.930  0.020  1.080
 DMP  C74  C75   aromatic  1.393  0.020  1.393
 DMP  C74  C77   single    1.504  0.020  1.504
 DMP  C75  C76   aromatic  1.385  0.020  1.385
 DMP  C75  H75   single    0.930  0.020  1.080
 DMP  C76  H76   single    0.930  0.020  1.080
 DMP  C77  O77   single    1.407  0.020  1.407
 DMP  C77  H771  single    0.970  0.020  1.090
 DMP  C77  H772  single    0.970  0.020  1.090
 DMP  O4   HO4   single    0.850  0.020  0.980
 DMP  O5   HO5   single    0.850  0.020  0.980
 DMP  O27  HO27  single    0.850  0.020  0.980
 DMP  O77  HO77  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
 DMP  O1    C1   N7    121.70  3.000
 DMP  O1    C1   N2    121.85  3.000
 DMP  N7    C1   N2    116.45  3.000
 DMP  H3    C3   N2    104.98  3.000
 DMP  H3    C3   C30   106.11  3.000
 DMP  N2    C3   C30   113.47  3.000
 DMP  H3    C3   C4    104.10  3.000
 DMP  N2    C3   C4    112.45  3.000
 DMP  C30   C3   C4    114.54  3.000
 DMP  H4    C4   O4    110.18  3.000
 DMP  H4    C4   C5    108.66  3.000
 DMP  O4    C4   C5    110.82  3.000
 DMP  H4    C4   C3    106.54  3.000
 DMP  O4    C4   C3    106.98  3.000
 DMP  C5    C4   C3    113.57  3.000
 DMP  H5    C5   O5    110.11  3.000
 DMP  H5    C5   C6    107.09  3.000
 DMP  O5    C5   C6    110.75  3.000
 DMP  H5    C5   C4    108.97  3.000
 DMP  O5    C5   C4    106.08  3.000
 DMP  C6    C5   C4    113.84  3.000
 DMP  H6    C6   N7    105.00  3.000
 DMP  H6    C6   C60   106.10  3.000
 DMP  N7    C6   C60   113.79  3.000
 DMP  H6    C6   C5    104.21  3.000
 DMP  N7    C6   C5    112.32  3.000
 DMP  C60   C6   C5    114.26  3.000
 DMP  C26   C21  C22   118.30  3.000
 DMP  C26   C21  C20   121.08  3.000
 DMP  C22   C21  C20   120.62  3.000
 DMP  H22   C22  C23   119.57  3.000
 DMP  H22   C22  C21   119.69  3.000
 DMP  C23   C22  C21   120.74  3.000
 DMP  H23   C23  C24   119.66  3.000
 DMP  H23   C23  C22   119.42  3.000
 DMP  C24   C23  C22   120.93  3.000
 DMP  C27   C24  C25   121.06  3.000
 DMP  C27   C24  C23   120.51  3.000
 DMP  C25   C24  C23   118.41  3.000
 DMP  H25   C25  C26   119.28  3.000
 DMP  H25   C25  C24   120.17  3.000
 DMP  C26   C25  C24   120.55  3.000
 DMP  H26   C26  C25   119.54  3.000
 DMP  H26   C26  C21   119.40  3.000
 DMP  C25   C26  C21   121.07  3.000
 DMP  H272  C27  H271  106.35  3.000
 DMP  H272  C27  O27   111.83  3.000
 DMP  H271  C27  O27   111.09  3.000
 DMP  H272  C27  C24   109.13  3.000
 DMP  H271  C27  C24   108.72  3.000
 DMP  O27   C27  C24   109.62  3.000
 DMP  H302  C30  H301  106.74  3.000
 DMP  H302  C30  C31   109.69  3.000
 DMP  H301  C30  C31   109.80  3.000
 DMP  H302  C30  C3    111.08  3.000
 DMP  H301  C30  C3    107.91  3.000
 DMP  C31   C30  C3    111.50  3.000
 DMP  C36   C31  C32   118.40  3.000
 DMP  C36   C31  C30   120.31  3.000
 DMP  C32   C31  C30   121.26  3.000
 DMP  H32   C32  C33   119.60  3.000
 DMP  H32   C32  C31   119.51  3.000
 DMP  C33   C32  C31   120.89  3.000
 DMP  H33   C33  C34   120.09  3.000
 DMP  H33   C33  C32   119.75  3.000
 DMP  C34   C33  C32   120.16  3.000
 DMP  H34   C34  C35   120.24  3.000
 DMP  H34   C34  C33   120.27  3.000
 DMP  C35   C34  C33   119.49  3.000
 DMP  H35   C35  C36   119.83  3.000
 DMP  H35   C35  C34   120.08  3.000
 DMP  C36   C35  C34   120.09  3.000
 DMP  H36   C36  C35   119.50  3.000
 DMP  H36   C36  C31   119.53  3.000
 DMP  C35   C36  C31   120.96  3.000
 DMP  H602  C60  H601  106.73  3.000
 DMP  H602  C60  C61   109.59  3.000
 DMP  H601  C60  C61   109.65  3.000
 DMP  H602  C60  C6    111.17  3.000
 DMP  H601  C60  C6    107.54  3.000
 DMP  C61   C60  C6    111.99  3.000
 DMP  C66   C61  C62   118.39  3.000
 DMP  C66   C61  C60   121.10  3.000
 DMP  C62   C61  C60   120.49  3.000
 DMP  H62   C62  C63   119.58  3.000
 DMP  H62   C62  C61   119.48  3.000
 DMP  C63   C62  C61   120.94  3.000
 DMP  H63   C63  C64   120.07  3.000
 DMP  H63   C63  C62   119.82  3.000
 DMP  C64   C63  C62   120.11  3.000
 DMP  H64   C64  C65   120.27  3.000
 DMP  H64   C64  C63   120.25  3.000
 DMP  C65   C64  C63   119.48  3.000
 DMP  H65   C65  C66   119.77  3.000
 DMP  H65   C65  C64   120.08  3.000
 DMP  C66   C65  C64   120.15  3.000
 DMP  H66   C66  C65   119.55  3.000
 DMP  H66   C66  C61   119.52  3.000
 DMP  C65   C66  C61   120.92  3.000
 DMP  C76   C71  C72   118.23  3.000
 DMP  C76   C71  C70   120.83  3.000
 DMP  C72   C71  C70   120.94  3.000
 DMP  H72   C72  C73   119.39  3.000
 DMP  H72   C72  C71   119.43  3.000
 DMP  C73   C72  C71   121.18  3.000
 DMP  H73   C73  C74   120.31  3.000
 DMP  H73   C73  C72   119.22  3.000
 DMP  C74   C73  C72   120.47  3.000
 DMP  C77   C74  C75   119.90  3.000
 DMP  C77   C74  C73   121.65  3.000
 DMP  C75   C74  C73   118.42  3.000
 DMP  H75   C75  C76   119.38  3.000
 DMP  H75   C75  C74   119.64  3.000
 DMP  C76   C75  C74   120.97  3.000
 DMP  H76   C76  C75   119.40  3.000
 DMP  H76   C76  C71   119.86  3.000
 DMP  C75   C76  C71   120.73  3.000
 DMP  H772  C77  H771  106.22  3.000
 DMP  H772  C77  O77   111.83  3.000
 DMP  H771  C77  O77   111.19  3.000
 DMP  H772  C77  C74   109.00  3.000
 DMP  H771  C77  C74   108.48  3.000
 DMP  O77   C77  C74   109.99  3.000
 DMP  C20   N2   C3    115.45  3.000
 DMP  C20   N2   C1    116.69  3.000
 DMP  C3    N2   C1    122.58  3.000
 DMP  C70   N7   C6    115.82  3.000
 DMP  C70   N7   C1    116.29  3.000
 DMP  C6    N7   C1    122.15  3.000
 DMP  HO4   O4   C4    107.65  3.000
 DMP  HO5   O5   C5    108.84  3.000
 DMP  HO27  O27  C27   108.06  3.000
 DMP  HO77  O77  C77   108.18  3.000
 DMP  H202  C20  H201  106.89  3.000
 DMP  H202  C20  N2    110.71  3.000
 DMP  H201  C20  N2    108.22  3.000
 DMP  H202  C20  C21   109.72  3.000
 DMP  H201  C20  C21   109.29  3.000
 DMP  N2    C20  C21   111.86  3.000
 DMP  H702  C70  H701  106.77  3.000
 DMP  H702  C70  N7    111.09  3.000
 DMP  H701  C70  N7    108.04  3.000
 DMP  H702  C70  C71   109.61  3.000
 DMP  H701  C70  C71   109.14  3.000
 DMP  N7    C70  C71   112.02  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
 DMP  CONST_01  C24  C23  C22  C21     0.00   0.0  0
 DMP  CONST_02  C24  C25  C26  C21     0.00   0.0  0
 DMP  CONST_03  C25  C26  C21  C22     0.00   0.0  0
 DMP  CONST_04  C25  C24  C23  C22     0.00   0.0  0
 DMP  CONST_05  C26  C21  C22  C23     0.00   0.0  0
 DMP  CONST_06  C26  C25  C24  C23     0.00   0.0  0
 DMP  CONST_07  C34  C33  C32  C31     0.00   0.0  0
 DMP  CONST_08  C34  C35  C36  C31     0.00   0.0  0
 DMP  CONST_09  C35  C36  C31  C32     0.00   0.0  0
 DMP  CONST_10  C35  C34  C33  C32     0.00   0.0  0
 DMP  CONST_11  C36  C31  C32  C33     0.00   0.0  0
 DMP  CONST_12  C36  C35  C34  C33     0.00   0.0  0
 DMP  CONST_13  C64  C63  C62  C61     0.00   0.0  0
 DMP  CONST_14  C64  C65  C66  C61     0.00   0.0  0
 DMP  CONST_15  C65  C66  C61  C62     0.00   0.0  0
 DMP  CONST_16  C65  C64  C63  C62     0.00   0.0  0
 DMP  CONST_17  C66  C61  C62  C63     0.00   0.0  0
 DMP  CONST_18  C66  C65  C64  C63     0.00   0.0  0
 DMP  CONST_19  C74  C73  C72  C71     0.00   0.0  0
 DMP  CONST_20  C74  C75  C76  C71     0.00   0.0  0
 DMP  CONST_21  C75  C76  C71  C72     0.00   0.0  0
 DMP  CONST_22  C75  C74  C73  C72     0.00   0.0  0
 DMP  CONST_23  C76  C71  C72  C73     0.00   0.0  0
 DMP  CONST_24  C76  C75  C74  C73     0.00   0.0  0
 DMP  CONST_25  C23  C22  C21  C20   180.00   0.0  0
 DMP  CONST_26  C25  C26  C21  C20   180.00   0.0  0
 DMP  CONST_27  C27  C24  C23  C22   180.00   0.0  0
 DMP  CONST_28  C27  C24  C25  C26   180.00   0.0  0
 DMP  CONST_29  C33  C32  C31  C30   180.00   0.0  0
 DMP  CONST_30  C35  C36  C31  C30   180.00   0.0  0
 DMP  CONST_31  C63  C62  C61  C60   180.00   0.0  0
 DMP  CONST_32  C65  C66  C61  C60   180.00   0.0  0
 DMP  CONST_33  C73  C72  C71  C70   180.00   0.0  0
 DMP  CONST_34  C75  C76  C71  C70   180.00   0.0  0
 DMP  CONST_35  C77  C74  C73  C72   180.00   0.0  0
 DMP  CONST_36  C77  C74  C75  C76   180.00   0.0  0
 DMP  CONST_37  H23  C23  C22  C21   180.00   0.0  0
 DMP  CONST_38  H25  C25  C26  C21   180.00   0.0  0
 DMP  CONST_39  H26  C26  C21  C22   180.00   0.0  0
 DMP  CONST_40  H22  C22  C23  C24   180.00   0.0  0
 DMP  CONST_41  H33  C33  C32  C31   180.00   0.0  0
 DMP  CONST_42  H35  C35  C36  C31   180.00   0.0  0
 DMP  CONST_43  H36  C36  C31  C32   180.00   0.0  0
 DMP  CONST_44  H34  C34  C33  C32   180.00   0.0  0
 DMP  CONST_45  H32  C32  C33  C34   180.00   0.0  0
 DMP  CONST_46  H63  C63  C62  C61   180.00   0.0  0
 DMP  CONST_47  H65  C65  C66  C61   180.00   0.0  0
 DMP  CONST_48  H66  C66  C61  C62   180.00   0.0  0
 DMP  CONST_49  H64  C64  C63  C62   180.00   0.0  0
 DMP  CONST_50  H62  C62  C63  C64   180.00   0.0  0
 DMP  CONST_51  H73  C73  C72  C71   180.00   0.0  0
 DMP  CONST_52  H75  C75  C76  C71   180.00   0.0  0
 DMP  CONST_53  H76  C76  C71  C72   180.00   0.0  0
 DMP  CONST_54  H72  C72  C73  C74   180.00   0.0  0
 DMP  Var_01    C32  C31  C30  C3   -106.22  30.0  2
 DMP  Var_02    C62  C61  C60  C6     71.49  30.0  2
 DMP  Var_03    N2   C20  C21  C22   -67.27  30.0  2
 DMP  Var_04    N7   C70  C71  C72   113.20  30.0  2
 DMP  Var_05    O27  C27  C24  C23   137.85  30.0  2
 DMP  Var_06    O77  C77  C74  C73   -33.53  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
 DMP  chir_01  C3  C4  C30  N2   negativ
 DMP  chir_02  C4  O4  C3   C5   negativ
 DMP  chir_03  C5  O5  C4   C6   positiv
 DMP  chir_04  C6  N7  C5   C60  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
 DMP  plan-1  C21  0.020
 DMP  plan-1  C22  0.020
 DMP  plan-1  C23  0.020
 DMP  plan-1  C24  0.020
 DMP  plan-1  C25  0.020
 DMP  plan-1  C26  0.020
 DMP  plan-1  C27  0.020
 DMP  plan-1  H22  0.020
 DMP  plan-1  H23  0.020
 DMP  plan-1  H25  0.020
 DMP  plan-1  H26  0.020
 DMP  plan-1  C20  0.020
 DMP  plan-2  C30  0.020
 DMP  plan-2  C31  0.020
 DMP  plan-2  C32  0.020
 DMP  plan-2  C33  0.020
 DMP  plan-2  C34  0.020
 DMP  plan-2  C35  0.020
 DMP  plan-2  C36  0.020
 DMP  plan-2  H32  0.020
 DMP  plan-2  H33  0.020
 DMP  plan-2  H34  0.020
 DMP  plan-2  H35  0.020
 DMP  plan-2  H36  0.020
 DMP  plan-3  C60  0.020
 DMP  plan-3  C61  0.020
 DMP  plan-3  C62  0.020
 DMP  plan-3  C63  0.020
 DMP  plan-3  C64  0.020
 DMP  plan-3  C65  0.020
 DMP  plan-3  C66  0.020
 DMP  plan-3  H62  0.020
 DMP  plan-3  H63  0.020
 DMP  plan-3  H64  0.020
 DMP  plan-3  H65  0.020
 DMP  plan-3  H66  0.020
 DMP  plan-4  C71  0.020
 DMP  plan-4  C72  0.020
 DMP  plan-4  C73  0.020
 DMP  plan-4  C74  0.020
 DMP  plan-4  C75  0.020
 DMP  plan-4  C76  0.020
 DMP  plan-4  C77  0.020
 DMP  plan-4  H72  0.020
 DMP  plan-4  H73  0.020
 DMP  plan-4  H75  0.020
 DMP  plan-4  H76  0.020
 DMP  plan-4  C70  0.020
 DMP  plan-5  C1   0.020
 DMP  plan-5  C3   0.020
 DMP  plan-5  C6   0.020
 DMP  plan-5  N2   0.020
 DMP  plan-5  N7   0.020
 DMP  plan-5  O1   0.020
 DMP  plan-5  C20  0.020
 DMP  plan-5  C70  0.020

