# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Mar 10 20:00:17 2022
#   Inital geometry file: a 186 line input string
#   Ligand name: (4R,5S,6S,7R)-1,3-bis(3-aminobenzyl)-4,7-dibenzyl-5,6-dihydroxy-1,3-diazepan-2-one
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Nc1cccc(CN2[C@H](Cc3ccccc3)[C@H](O)[C@@H](O)[C@@H](Cc4ccccc4)N(Cc5cccc(N)c5)C2=O)c1
#
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
 DMQ  DMQ  (4R,5S,6S,7R)-1,3-bis(3-aminobenzyl)-4,7-dibenzyl-5,6-dihydroxy-1,3-diazepan-2-one  ligand  76  40  .  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 (reasonable std)
;

data_comp_DMQ
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
 DMQ  C1    C  C     0   0.747   -8.9203  15.5114  27.9575
 DMQ  O1    O  O     0  -0.514   -8.3270  14.4399  27.9839
 DMQ  N2    N  NT    0  -0.510   -8.9362  16.2962  26.8293
 DMQ  C2    C  CH2   0  -0.352   -8.4010  15.6810  25.6157
 DMQ  C3    C  CH1   0  -0.123   -8.8620  17.7562  26.8863
 DMQ  C4    C  CH1   0   0.064  -10.2199  18.3952  27.1696
 DMQ  O4    O  OH1   0  -0.673  -10.0832  19.7749  26.9223
 DMQ  C5    C  CH1   0   0.021  -10.7262  18.1493  28.5794
 DMQ  O5    O  OH1   0  -0.671  -11.9643  18.8242  28.6712
 DMQ  C6    C  CH1   0  -0.133  -10.8893  16.6676  28.9346
 DMQ  C7    C  CH2   0  -0.346   -9.3871  15.2365  30.2965
 DMQ  N7    N  NT    0  -0.511   -9.6027  15.9809  29.0561
 DMQ  C20   C  CR6   0   0.079   -9.0433  16.2301  24.3680
 DMQ  C21   C  CR16  0  -0.331  -10.4140  16.0920  24.1564
 DMQ  C22   C  CR16  0  -0.235  -10.9761  16.5951  22.9928
 DMQ  C23   C  CR16  0  -0.336  -10.1970  17.2265  22.0349
 DMQ  C28   C  CR6   0   0.323   -8.8187  17.3652  22.2278
 DMQ  N29   N  NH2   0  -0.861   -8.0171  17.9370  21.2630
 DMQ  C29   C  CR16  0  -0.372   -8.2619  16.8611  23.4112
 DMQ  C31   C  CH2   0  -0.562   -7.7161  18.2789  27.7668
 DMQ  C32   C  CR6   0   0.155   -6.3775  17.8051  27.2737
 DMQ  C33   C  CR16  0  -0.320   -5.6789  16.8021  27.9383
 DMQ  C34   C  CR16  0  -0.241   -4.4668  16.3317  27.4475
 DMQ  C35   C  CR16  0  -0.271   -3.9334  16.8631  26.2818
 DMQ  C36   C  CR16  0  -0.239   -4.6161  17.8739  25.6153
 DMQ  C37   C  CR16  0  -0.298   -5.8260  18.3388  26.1095
 DMQ  C61   C  CH2   0  -0.553  -11.9119  15.9201  28.0654
 DMQ  C62   C  CR6   0   0.153  -12.1722  14.5326  28.5805
 DMQ  C63   C  CR16  0  -0.299  -12.8937  14.3389  29.7581
 DMQ  C64   C  CR16  0  -0.238  -13.0906  13.0658  30.2722
 DMQ  C65   C  CR16  0  -0.271  -12.5683  11.9594  29.6125
 DMQ  C66   C  CR16  0  -0.241  -11.8592  12.1384  28.4331
 DMQ  C67   C  CR16  0  -0.319  -11.6665  13.4161  27.9220
 DMQ  C70   C  CR6   0   0.072   -9.6002  16.0888  31.5202
 DMQ  C71   C  CR16  0  -0.373  -10.5406  15.7079  32.4658
 DMQ  C72   C  CR6   0   0.322  -10.7496  16.4563  33.6326
 DMQ  N79   N  NH2   0  -0.861  -11.7239  16.0905  34.5370
 DMQ  C77   C  CR16  0  -0.337   -9.9863  17.6122  33.8220
 DMQ  C78   C  CR16  0  -0.235   -9.0477  17.9917  32.8744
 DMQ  C79   C  CR16  0  -0.330   -8.8437  17.2414  31.7261
 DMQ  H21A  H  HCH2  0   0.247   -7.3150  15.8055  25.5567
 DMQ  H22A  H  HCH2  0   0.267   -8.5910  14.6101  25.6682
 DMQ  H3    H  HCH1  0   0.285   -8.6302  18.0663  25.8648
 DMQ  H4    H  HCH1  0   0.227  -10.9296  17.9502  26.4553
 DMQ  HO4   H  HOH1  0   0.448  -10.8931  20.2066  27.2161
 DMQ  H5    H  HCH1  0   0.239  -10.0082  18.5754  29.2946
 DMQ  HO5   H  HOH1  0   0.458  -12.1916  18.9315  29.6004
 DMQ  H6    H  HCH1  0   0.278  -11.3000  16.6747  29.9479
 DMQ  H71A  H  HCH2  0   0.246  -10.0342  14.3548  30.3431
 DMQ  H72   H  HCH2  0   0.266   -8.3606  14.8719  30.2956
 DMQ  H21   H  HCR6  0   0.252  -11.0329  15.5906  24.8901
 DMQ  H22   H  HCR6  0   0.247  -12.0408  16.4939  22.8226
 DMQ  H23   H  HCR6  0   0.251  -10.6548  17.6131  21.1318
 DMQ  HN21  H  HNH2  0   0.377   -7.1381  18.3080  21.5870
 DMQ  HN22  H  HNH2  0   0.377   -8.4773  18.5684  20.6267
 DMQ  H29   H  HCR6  0   0.251   -7.1960  16.9718  23.5835
 DMQ  H311  H  HCH2  0   0.261   -7.7504  19.3695  27.7474
 DMQ  H312  H  HCH2  0   0.269   -7.8520  17.9782  28.8059
 DMQ  H33   H  HCR6  0   0.247   -6.0857  16.3840  28.8518
 DMQ  H34   H  HCR6  0   0.251   -3.9391  15.5493  27.9780
 DMQ  H35   H  HCR6  0   0.251   -2.9899  16.4976  25.8971
 DMQ  H36   H  HCR6  0   0.251   -4.2047  18.3010  24.7094
 DMQ  H37   H  HCR6  0   0.247   -6.3530  19.1254  25.5804
 DMQ  H611  H  HCH2  0   0.258  -12.8381  16.4981  28.0728
 DMQ  H612  H  HCH2  0   0.267  -11.5821  15.8691  27.0278
 DMQ  H63   H  HCR6  0   0.247  -13.3005  15.1966  30.2827
 DMQ  H64   H  HCR6  0   0.251  -13.6521  12.9360  31.1888
 DMQ  H65   H  HCR6  0   0.251  -12.7186  10.9651  30.0132
 DMQ  H66   H  HCR6  0   0.251  -11.4539  11.2826  27.9080
 DMQ  H67   H  HCR6  0   0.248  -11.1138  13.5460  26.9988
 DMQ  H71   H  HCR6  0   0.252  -11.1327  14.8140  32.2981
 DMQ  HN71  H  HNH2  0   0.377  -11.6048  16.4418  35.4737
 DMQ  HN72  H  HNH2  0   0.377  -11.9809  15.1163  34.5336
 DMQ  H77   H  HCR6  0   0.251  -10.1283  18.2119  34.7137
 DMQ  H78   H  HCR6  0   0.247   -8.4613  18.8867  33.0424
 DMQ  H79   H  HCR6  0   0.253   -8.0992  17.5430  31.0003

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
 DMQ  C1   O1    double    1.225  0.020  1.225
 DMQ  C1   N2    single    1.374  0.020  1.374
 DMQ  C1   N7    single    1.376  0.020  1.376
 DMQ  N2   C2    single    1.462  0.020  1.462
 DMQ  N2   C3    single    1.463  0.020  1.463
 DMQ  C2   C20   single    1.507  0.020  1.507
 DMQ  C2   H21A  single    0.970  0.020  1.090
 DMQ  C2   H22A  single    0.970  0.020  1.090
 DMQ  C3   C4    single    1.527  0.020  1.527
 DMQ  C3   C31   single    1.537  0.020  1.537
 DMQ  C3   H3    single    0.970  0.020  1.090
 DMQ  C4   O4    single    1.408  0.020  1.408
 DMQ  C4   C5    single    1.518  0.020  1.518
 DMQ  C4   H4    single    0.970  0.020  1.090
 DMQ  O4   HO4   single    0.850  0.020  0.980
 DMQ  C5   O5    single    1.413  0.020  1.413
 DMQ  C5   C6    single    1.532  0.020  1.532
 DMQ  C5   H5    single    0.970  0.020  1.090
 DMQ  O5   HO5   single    0.850  0.020  0.980
 DMQ  C6   N7    single    1.464  0.020  1.464
 DMQ  C6   C61   single    1.536  0.020  1.536
 DMQ  C6   H6    single    0.970  0.020  1.090
 DMQ  C7   N7    single    1.463  0.020  1.463
 DMQ  C7   C70   single    1.506  0.020  1.506
 DMQ  C7   H71A  single    0.970  0.020  1.090
 DMQ  C7   H72   single    0.970  0.020  1.090
 DMQ  C20  C21   aromatic  1.394  0.020  1.394
 DMQ  C20  C29   aromatic  1.387  0.020  1.387
 DMQ  C21  C22   aromatic  1.387  0.020  1.387
 DMQ  C21  H21   single    0.930  0.020  1.080
 DMQ  C22  C23   aromatic  1.387  0.020  1.387
 DMQ  C22  H22   single    0.930  0.020  1.080
 DMQ  C23  C28   aromatic  1.399  0.020  1.399
 DMQ  C23  H23   single    0.930  0.020  1.080
 DMQ  C28  N29   single    1.379  0.020  1.379
 DMQ  C28  C29   aromatic  1.402  0.020  1.402
 DMQ  N29  HN21  single    0.890  0.020  1.040
 DMQ  N29  HN22  single    0.890  0.020  1.040
 DMQ  C29  H29   single    0.930  0.020  1.080
 DMQ  C31  C32   single    1.503  0.020  1.503
 DMQ  C31  H311  single    0.970  0.020  1.090
 DMQ  C31  H312  single    0.970  0.020  1.090
 DMQ  C32  C33   aromatic  1.391  0.020  1.391
 DMQ  C32  C37   aromatic  1.394  0.020  1.394
 DMQ  C33  C34   aromatic  1.390  0.020  1.390
 DMQ  C33  H33   single    0.930  0.020  1.080
 DMQ  C34  C35   aromatic  1.388  0.020  1.388
 DMQ  C34  H34   single    0.930  0.020  1.080
 DMQ  C35  C36   aromatic  1.390  0.020  1.390
 DMQ  C35  H35   single    0.930  0.020  1.080
 DMQ  C36  C37   aromatic  1.387  0.020  1.387
 DMQ  C36  H36   single    0.930  0.020  1.080
 DMQ  C37  H37   single    0.930  0.020  1.080
 DMQ  C61  C62   single    1.503  0.020  1.503
 DMQ  C61  H611  single    0.970  0.020  1.090
 DMQ  C61  H612  single    0.970  0.020  1.090
 DMQ  C62  C63   aromatic  1.395  0.020  1.395
 DMQ  C62  C67   aromatic  1.391  0.020  1.391
 DMQ  C63  C64   aromatic  1.387  0.020  1.387
 DMQ  C63  H63   single    0.930  0.020  1.080
 DMQ  C64  C65   aromatic  1.390  0.020  1.390
 DMQ  C64  H64   single    0.930  0.020  1.080
 DMQ  C65  C66   aromatic  1.388  0.020  1.388
 DMQ  C65  H65   single    0.930  0.020  1.080
 DMQ  C66  C67   aromatic  1.390  0.020  1.390
 DMQ  C66  H66   single    0.930  0.020  1.080
 DMQ  C67  H67   single    0.930  0.020  1.080
 DMQ  C70  C71   aromatic  1.387  0.020  1.387
 DMQ  C70  C79   aromatic  1.394  0.020  1.394
 DMQ  C71  C72   aromatic  1.402  0.020  1.402
 DMQ  C71  H71   single    0.930  0.020  1.080
 DMQ  C72  N79   single    1.379  0.020  1.379
 DMQ  C72  C77   aromatic  1.398  0.020  1.398
 DMQ  N79  HN71  single    0.890  0.020  1.040
 DMQ  N79  HN72  single    0.890  0.020  1.040
 DMQ  C77  C78   aromatic  1.387  0.020  1.387
 DMQ  C77  H77   single    0.930  0.020  1.080
 DMQ  C78  C79   aromatic  1.387  0.020  1.387
 DMQ  C78  H78   single    0.930  0.020  1.080
 DMQ  C79  H79   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
 DMQ  N7    C1   N2    117.05  3.000
 DMQ  N7    C1   O1    121.43  3.000
 DMQ  N2    C1   O1    121.51  3.000
 DMQ  C3    N2   C2    115.70  3.000
 DMQ  C3    N2   C1    122.50  3.000
 DMQ  C2    N2   C1    115.90  3.000
 DMQ  H22A  C2   H21A  106.71  3.000
 DMQ  H22A  C2   C20   108.90  3.000
 DMQ  H21A  C2   C20   109.68  3.000
 DMQ  H22A  C2   N2    108.05  3.000
 DMQ  H21A  C2   N2    111.10  3.000
 DMQ  C20   C2   N2    112.20  3.000
 DMQ  H3    C3   C31   106.32  3.000
 DMQ  H3    C3   C4    104.09  3.000
 DMQ  C31   C3   C4    114.48  3.000
 DMQ  H3    C3   N2    104.93  3.000
 DMQ  C31   C3   N2    113.55  3.000
 DMQ  C4    C3   N2    112.31  3.000
 DMQ  H4    C4   C5    108.79  3.000
 DMQ  H4    C4   O4    110.16  3.000
 DMQ  C5    C4   O4    110.75  3.000
 DMQ  H4    C4   C3    106.48  3.000
 DMQ  C5    C4   C3    113.64  3.000
 DMQ  O4    C4   C3    106.92  3.000
 DMQ  HO4   O4   C4    107.68  3.000
 DMQ  H5    C5   C6    107.07  3.000
 DMQ  H5    C5   O5    110.17  3.000
 DMQ  C6    C5   O5    110.70  3.000
 DMQ  H5    C5   C4    108.88  3.000
 DMQ  C6    C5   C4    114.04  3.000
 DMQ  O5    C5   C4    105.97  3.000
 DMQ  HO5   O5   C5    108.83  3.000
 DMQ  H6    C6   C61   106.11  3.000
 DMQ  H6    C6   N7    104.85  3.000
 DMQ  C61   C6   N7    113.82  3.000
 DMQ  H6    C6   C5    104.39  3.000
 DMQ  C61   C6   C5    114.22  3.000
 DMQ  N7    C6   C5    112.29  3.000
 DMQ  H72   C7   H71A  106.71  3.000
 DMQ  H72   C7   C70   108.86  3.000
 DMQ  H71A  C7   C70   109.72  3.000
 DMQ  H72   C7   N7    107.97  3.000
 DMQ  H71A  C7   N7    111.03  3.000
 DMQ  C70   C7   N7    112.34  3.000
 DMQ  C7    N7   C6    116.03  3.000
 DMQ  C7    N7   C1    115.49  3.000
 DMQ  C6    N7   C1    122.00  3.000
 DMQ  C29   C20  C21   119.63  3.000
 DMQ  C29   C20  C2    119.78  3.000
 DMQ  C21   C20  C2    120.58  3.000
 DMQ  H21   C21  C22   120.32  3.000
 DMQ  H21   C21  C20   120.33  3.000
 DMQ  C22   C21  C20   119.34  3.000
 DMQ  H22   C22  C23   119.10  3.000
 DMQ  H22   C22  C21   119.77  3.000
 DMQ  C23   C22  C21   121.14  3.000
 DMQ  H23   C23  C28   119.73  3.000
 DMQ  H23   C23  C22   120.04  3.000
 DMQ  C28   C23  C22   120.23  3.000
 DMQ  C29   C28  N29   120.60  3.000
 DMQ  C29   C28  C23   118.19  3.000
 DMQ  N29   C28  C23   121.17  3.000
 DMQ  HN22  N29  HN21  111.76  3.000
 DMQ  HN22  N29  C28   115.87  3.000
 DMQ  HN21  N29  C28   115.79  3.000
 DMQ  H29   C29  C28   119.17  3.000
 DMQ  H29   C29  C20   119.35  3.000
 DMQ  C28   C29  C20   121.47  3.000
 DMQ  H312  C31  H311  106.78  3.000
 DMQ  H312  C31  C32   109.68  3.000
 DMQ  H311  C31  C32   109.70  3.000
 DMQ  H312  C31  C3    111.06  3.000
 DMQ  H311  C31  C3    107.83  3.000
 DMQ  C32   C31  C3    111.65  3.000
 DMQ  C37   C32  C33   118.43  3.000
 DMQ  C37   C32  C31   120.37  3.000
 DMQ  C33   C32  C31   121.18  3.000
 DMQ  H33   C33  C34   119.63  3.000
 DMQ  H33   C33  C32   119.48  3.000
 DMQ  C34   C33  C32   120.88  3.000
 DMQ  H34   C34  C35   120.07  3.000
 DMQ  H34   C34  C33   119.78  3.000
 DMQ  C35   C34  C33   120.16  3.000
 DMQ  H35   C35  C36   120.22  3.000
 DMQ  H35   C35  C34   120.28  3.000
 DMQ  C36   C35  C34   119.50  3.000
 DMQ  H36   C36  C37   119.82  3.000
 DMQ  H36   C36  C35   120.09  3.000
 DMQ  C37   C36  C35   120.09  3.000
 DMQ  H37   C37  C36   119.54  3.000
 DMQ  H37   C37  C32   119.51  3.000
 DMQ  C36   C37  C32   120.94  3.000
 DMQ  H612  C61  H611  106.73  3.000
 DMQ  H612  C61  C62   109.60  3.000
 DMQ  H611  C61  C62   109.85  3.000
 DMQ  H612  C61  C6    111.10  3.000
 DMQ  H611  C61  C6    107.65  3.000
 DMQ  C62   C61  C6    111.76  3.000
 DMQ  C67   C62  C63   118.44  3.000
 DMQ  C67   C62  C61   121.05  3.000
 DMQ  C63   C62  C61   120.48  3.000
 DMQ  H63   C63  C64   119.57  3.000
 DMQ  H63   C63  C62   119.51  3.000
 DMQ  C64   C63  C62   120.92  3.000
 DMQ  H64   C64  C65   120.08  3.000
 DMQ  H64   C64  C63   119.83  3.000
 DMQ  C65   C64  C63   120.09  3.000
 DMQ  H65   C65  C66   120.26  3.000
 DMQ  H65   C65  C64   120.22  3.000
 DMQ  C66   C65  C64   119.52  3.000
 DMQ  H66   C66  C67   119.77  3.000
 DMQ  H66   C66  C65   120.10  3.000
 DMQ  C67   C66  C65   120.13  3.000
 DMQ  H67   C67  C66   119.62  3.000
 DMQ  H67   C67  C62   119.49  3.000
 DMQ  C66   C67  C62   120.89  3.000
 DMQ  C79   C70  C71   119.62  3.000
 DMQ  C79   C70  C7    120.73  3.000
 DMQ  C71   C70  C7    119.63  3.000
 DMQ  H71   C71  C72   119.14  3.000
 DMQ  H71   C71  C70   119.39  3.000
 DMQ  C72   C71  C70   121.47  3.000
 DMQ  C77   C72  N79   121.08  3.000
 DMQ  C77   C72  C71   118.21  3.000
 DMQ  N79   C72  C71   120.65  3.000
 DMQ  HN72  N79  HN71  111.75  3.000
 DMQ  HN72  N79  C72   115.75  3.000
 DMQ  HN71  N79  C72   115.71  3.000
 DMQ  H77   C77  C78   119.96  3.000
 DMQ  H77   C77  C72   119.82  3.000
 DMQ  C78   C77  C72   120.21  3.000
 DMQ  H78   C78  C79   119.73  3.000
 DMQ  H78   C78  C77   119.11  3.000
 DMQ  C79   C78  C77   121.15  3.000
 DMQ  H79   C79  C78   120.37  3.000
 DMQ  H79   C79  C70   120.30  3.000
 DMQ  C78   C79  C70   119.34  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
 DMQ  CONST_01  C23  C22  C21  C20     0.00   0.0  0
 DMQ  CONST_02  C23  C28  C29  C20     0.00   0.0  0
 DMQ  CONST_03  C28  C29  C20  C21     0.00   0.0  0
 DMQ  CONST_04  C28  C23  C22  C21     0.00   0.0  0
 DMQ  CONST_05  C29  C20  C21  C22     0.00   0.0  0
 DMQ  CONST_06  C29  C28  C23  C22     0.00   0.0  0
 DMQ  CONST_07  C35  C34  C33  C32     0.00   0.0  0
 DMQ  CONST_08  C35  C36  C37  C32     0.00   0.0  0
 DMQ  CONST_09  C36  C37  C32  C33     0.00   0.0  0
 DMQ  CONST_10  C36  C35  C34  C33     0.00   0.0  0
 DMQ  CONST_11  C37  C32  C33  C34     0.00   0.0  0
 DMQ  CONST_12  C37  C36  C35  C34     0.00   0.0  0
 DMQ  CONST_13  C65  C64  C63  C62     0.00   0.0  0
 DMQ  CONST_14  C65  C66  C67  C62     0.00   0.0  0
 DMQ  CONST_15  C66  C67  C62  C63     0.00   0.0  0
 DMQ  CONST_16  C66  C65  C64  C63     0.00   0.0  0
 DMQ  CONST_17  C67  C62  C63  C64     0.00   0.0  0
 DMQ  CONST_18  C67  C66  C65  C64     0.00   0.0  0
 DMQ  CONST_19  C77  C72  C71  C70     0.00   0.0  0
 DMQ  CONST_20  C77  C78  C79  C70     0.00   0.0  0
 DMQ  CONST_21  C78  C79  C70  C71     0.00   0.0  0
 DMQ  CONST_22  C78  C77  C72  C71     0.00   0.0  0
 DMQ  CONST_23  C79  C70  C71  C72     0.00   0.0  0
 DMQ  CONST_24  C79  C78  C77  C72     0.00   0.0  0
 DMQ  CONST_25  C22  C21  C20  C2    180.00   0.0  0
 DMQ  CONST_26  C28  C29  C20  C2    180.00   0.0  0
 DMQ  CONST_27  C72  C71  C70  C7    180.00   0.0  0
 DMQ  CONST_28  C78  C79  C70  C7    180.00   0.0  0
 DMQ  CONST_29  N29  C28  C29  C20   180.00   0.0  0
 DMQ  CONST_30  N29  C28  C23  C22   180.00   0.0  0
 DMQ  CONST_31  C34  C33  C32  C31   180.00   0.0  0
 DMQ  CONST_32  C36  C37  C32  C31   180.00   0.0  0
 DMQ  CONST_33  C64  C63  C62  C61   180.00   0.0  0
 DMQ  CONST_34  C66  C67  C62  C61   180.00   0.0  0
 DMQ  CONST_35  N79  C72  C71  C70   180.00   0.0  0
 DMQ  CONST_36  C78  C77  C72  N79   180.00   0.0  0
 DMQ  CONST_37  H22  C22  C21  C20   180.00   0.0  0
 DMQ  CONST_38  H29  C29  C20  C21   180.00   0.0  0
 DMQ  CONST_39  H23  C23  C22  C21   180.00   0.0  0
 DMQ  CONST_40  H21  C21  C22  C23   180.00   0.0  0
 DMQ  CONST_41  H34  C34  C33  C32   180.00   0.0  0
 DMQ  CONST_42  H36  C36  C37  C32   180.00   0.0  0
 DMQ  CONST_43  H37  C37  C32  C33   180.00   0.0  0
 DMQ  CONST_44  H35  C35  C34  C33   180.00   0.0  0
 DMQ  CONST_45  H33  C33  C34  C35   180.00   0.0  0
 DMQ  CONST_46  H64  C64  C63  C62   180.00   0.0  0
 DMQ  CONST_47  H66  C66  C67  C62   180.00   0.0  0
 DMQ  CONST_48  H67  C67  C62  C63   180.00   0.0  0
 DMQ  CONST_49  H65  C65  C64  C63   180.00   0.0  0
 DMQ  CONST_50  H63  C63  C64  C65   180.00   0.0  0
 DMQ  CONST_51  H78  C78  C79  C70   180.00   0.0  0
 DMQ  CONST_52  H79  C79  C70  C71   180.00   0.0  0
 DMQ  CONST_53  H77  C77  C72  C71   180.00   0.0  0
 DMQ  CONST_54  H71  C71  C72  C77   180.00   0.0  0
 DMQ  Var_01    C21  C20  C2   N2    -61.15  30.0  2
 DMQ  Var_02    C33  C32  C31  C3   -105.46  30.0  2
 DMQ  Var_03    C63  C62  C61  C6     71.51  30.0  2
 DMQ  Var_04    C71  C70  C7   N7    122.34  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
 DMQ  chir_01  C3  N2  C4  C31  negativ
 DMQ  chir_02  C4  O4  C3  C5   negativ
 DMQ  chir_03  C5  O5  C4  C6   positiv
 DMQ  chir_04  C6  N7  C5  C61  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
 DMQ  plan-1  C2    0.020
 DMQ  plan-1  C20   0.020
 DMQ  plan-1  C21   0.020
 DMQ  plan-1  C22   0.020
 DMQ  plan-1  C23   0.020
 DMQ  plan-1  C28   0.020
 DMQ  plan-1  N29   0.020
 DMQ  plan-1  C29   0.020
 DMQ  plan-1  H21   0.020
 DMQ  plan-1  H22   0.020
 DMQ  plan-1  H23   0.020
 DMQ  plan-1  H29   0.020
 DMQ  plan-2  C31   0.020
 DMQ  plan-2  C32   0.020
 DMQ  plan-2  C33   0.020
 DMQ  plan-2  C34   0.020
 DMQ  plan-2  C35   0.020
 DMQ  plan-2  C36   0.020
 DMQ  plan-2  C37   0.020
 DMQ  plan-2  H33   0.020
 DMQ  plan-2  H34   0.020
 DMQ  plan-2  H35   0.020
 DMQ  plan-2  H36   0.020
 DMQ  plan-2  H37   0.020
 DMQ  plan-3  C61   0.020
 DMQ  plan-3  C62   0.020
 DMQ  plan-3  C63   0.020
 DMQ  plan-3  C64   0.020
 DMQ  plan-3  C65   0.020
 DMQ  plan-3  C66   0.020
 DMQ  plan-3  C67   0.020
 DMQ  plan-3  H63   0.020
 DMQ  plan-3  H64   0.020
 DMQ  plan-3  H65   0.020
 DMQ  plan-3  H66   0.020
 DMQ  plan-3  H67   0.020
 DMQ  plan-4  C7    0.020
 DMQ  plan-4  C70   0.020
 DMQ  plan-4  C71   0.020
 DMQ  plan-4  C72   0.020
 DMQ  plan-4  N79   0.020
 DMQ  plan-4  C77   0.020
 DMQ  plan-4  C78   0.020
 DMQ  plan-4  C79   0.020
 DMQ  plan-4  H71   0.020
 DMQ  plan-4  H77   0.020
 DMQ  plan-4  H78   0.020
 DMQ  plan-4  H79   0.020
 DMQ  plan-5  C1    0.020
 DMQ  plan-5  O1    0.020
 DMQ  plan-5  N2    0.020
 DMQ  plan-5  C2    0.020
 DMQ  plan-5  C3    0.020
 DMQ  plan-5  C6    0.020
 DMQ  plan-5  C7    0.020
 DMQ  plan-5  N7    0.020
 DMQ  plan-6  C28   0.020
 DMQ  plan-6  N29   0.020
 DMQ  plan-6  HN21  0.020
 DMQ  plan-6  HN22  0.020
 DMQ  plan-7  C72   0.020
 DMQ  plan-7  N79   0.020
 DMQ  plan-7  HN71  0.020
 DMQ  plan-7  HN72  0.020

