# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Aug  6 00:14:34 2022
#   Inital geometry file: a 259 line input string
#   Ligand name: (3~{R})-4-[4-[[(2~{S})-2-[[2,2-bis(fluoranyl)-2-phenyl-ethanoyl]amino]-3-(2-chlorophenyl)propanoyl]amino]phenyl]-3-[[(2~{S})-3-methyl-2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethanoylamino]butanoyl]amino]butanoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(C)[C@H](NC(=O)COCCNC(=O)OC(C)(C)C)C(=O)N[C@@H](CC(O)=O)Cc1ccc(NC(=O)[C@H](Cc2ccccc2Cl)NC(=O)C(F)(F)c3ccccc3)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
 RMQ  RMQ  "(3~{R})-4-[4-[[(2~{S})-2-[[2,2-bis(fluoranyl)-2-phenyl-ethanoyl]amino]-3-(2-chlorophenyl)propanoyl]amino]phenyl]-3-[[(2~{S})-3-methyl-2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethanoylamino]butanoyl]amino]butanoic acid"  ligand  107  58  .  2022-08-10  2022-09-22
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_RMQ
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
 RMQ  C2   C   CR16   0  -0.263  -22.2538  -19.8492   4.1180
 RMQ  C3   C   CR16   0  -0.326  -21.8117  -19.9842   5.4268
 RMQ  C4   C   CR6    0   0.146  -22.6015  -20.5901   6.3973
 RMQ  C5   C   CR16   0  -0.305  -23.8793  -21.0127   6.0340
 RMQ  C6   C   CH2    0  -0.509  -22.0767  -20.8613   7.7744
 RMQ  C7   C   CH1    0  -0.092  -21.6831  -22.3356   7.9533
 RMQ  C8   C   CH2    0  -0.585  -21.3044  -22.6491   9.4014
 RMQ  C17  C   CH2    0  -0.194  -21.0067  -28.7453   5.4200
 RMQ  C21  C   CH3    0  -0.685  -20.8339  -24.7361   0.3727
 RMQ  C22  C   CH3    0  -0.671  -22.5782  -26.4786  -0.0143
 RMQ  O8   O   O      0  -0.449  -22.1250  -21.3412   1.5204
 RMQ  C24  C   C      0   0.520  -23.2628  -20.9261   1.4214
 RMQ  C25  C   CH1    0  -0.154  -24.0717  -21.1396   0.1419
 RMQ  N4   N   NH1    0  -0.644  -23.2187  -20.9408  -1.0071
 RMQ  C33  C   C      0   0.435  -22.5260  -19.8055  -1.1400
 RMQ  O7   O   O      0  -0.453  -22.7042  -18.8117  -0.4641
 RMQ  C34  C   CT     0   0.713  -21.3623  -19.8300  -2.1445
 RMQ  F    F   F      0  -0.328  -21.6042  -20.7237  -3.1404
 RMQ  F1   F   F      0  -0.323  -21.2839  -18.6119  -2.7250
 RMQ  C35  C   C      0  -0.083  -20.0906  -20.1689  -1.4192
 RMQ  C40  C   C1     0  -0.279  -19.3306  -19.1567  -0.8418
 RMQ  C39  C   C1     0  -0.238  -18.1992  -19.4764  -0.1050
 RMQ  C38  C   C1     0  -0.247  -17.8286  -20.8030   0.0668
 RMQ  C37  C   C1     0  -0.240  -18.5892  -21.8123  -0.5077
 RMQ  C36  C   C1     0  -0.280  -19.7190  -21.4991  -1.2492
 RMQ  C26  C   CH2    0  -0.555  -24.5971  -22.5872   0.1165
 RMQ  C27  C   CR6    0   0.189  -25.2377  -23.0354   1.4005
 RMQ  C32  C   CR16   0  -0.315  -24.5129  -23.8185   2.2984
 RMQ  C31  C   CR16   0  -0.226  -25.0628  -24.2614   3.4906
 RMQ  C30  C   CR16   0  -0.277  -26.3691  -23.9247   3.8124
 RMQ  C29  C   CR16   0  -0.195  -27.1152  -23.1438   2.9428
 RMQ  C28  C   CR6    0  -0.129  -26.5444  -22.7101   1.7550
 RMQ  CL   CL  CL     0  -0.126  -27.5048  -21.7289   0.6912
 RMQ  C1   C   CR6    0   0.301  -23.5012  -20.3407   3.7588
 RMQ  C    C   CR16   0  -0.267  -24.3258  -20.9005   4.7292
 RMQ  C9   C   C      0   0.430  -20.0354  -21.9618   9.9464
 RMQ  O1   O   O      0  -0.603  -19.1658  -21.6093   9.1114
 RMQ  O    O   OC    -1  -0.593  -19.9572  -21.8425  11.1796
 RMQ  N    N   NH1    0  -0.614  -20.5993  -22.7242   7.0687
 RMQ  C10  C   C      0   0.556  -20.6824  -23.6518   6.1193
 RMQ  O6   O   O      0  -0.504  -21.7375  -24.1360   5.7096
 RMQ  C11  C   CH1    0  -0.143  -19.3468  -24.1364   5.5393
 RMQ  C12  C   CH1    0  -0.288  -19.1987  -23.7552   4.0598
 RMQ  C14  C   CH3    0  -0.674  -19.3139  -22.2481   3.8734
 RMQ  C13  C   CH3    0  -0.657  -17.8728  -24.2545   3.4932
 RMQ  N1   N   NH1    0  -0.640  -19.2946  -25.5756   5.6814
 RMQ  C15  C   C      0   0.495  -19.3002  -26.1888   6.8707
 RMQ  O5   O   O      0  -0.491  -19.2052  -25.6043   7.9404
 RMQ  C16  C   CH2    0  -0.278  -19.3860  -27.7070   6.8291
 RMQ  O2   O   O2     0  -0.485  -19.6971  -28.2357   5.5683
 RMQ  C18  C   CH2    0  -0.331  -22.0999  -27.6899   5.2935
 RMQ  N2   N   NH1    0  -0.689  -21.8942  -26.7310   4.2347
 RMQ  C19  C   C      0   0.758  -21.8828  -27.0797   2.9343
 RMQ  O4   O   O      0  -0.514  -22.1261  -28.1977   2.5233
 RMQ  O3   O   O2     0  -0.508  -21.5652  -26.0273   2.1720
 RMQ  C20  C   CT     0   0.196  -21.3046  -26.1358   0.7485
 RMQ  C23  C   CH3    0  -0.673  -20.1836  -27.1299   0.4625
 RMQ  H1   H   HCR6   0   0.259  -21.6201  -19.3760   3.3805
 RMQ  H2   H   HCR6   0   0.249  -20.8245  -19.6233   5.6900
 RMQ  H3   H   HCR6   0   0.247  -24.5243  -21.4681   6.7767
 RMQ  H4   H   HCH2   0   0.246  -21.2173  -20.2238   7.9893
 RMQ  H5   H   HCH2   0   0.243  -22.8409  -20.6311   8.5216
 RMQ  H6   H   HCH1   0   0.252  -22.5507  -22.9431   7.6900
 RMQ  H7   H   HCH2   0   0.229  -22.1532  -22.4089  10.0461
 RMQ  H8   H   HCH2   0   0.245  -21.1588  -23.7318   9.4912
 RMQ  H9   H   HCH2   0   0.243  -20.9863  -29.3665   4.5258
 RMQ  H10  H   HCH2   0   0.225  -21.2659  -29.3975   6.2632
 RMQ  H11  H   HCH3   0   0.246  -21.5917  -23.9810   0.5841
 RMQ  H12  H   HCH3   0   0.244  -19.9245  -24.4653   0.9131
 RMQ  H13  H   HCH3   0   0.234  -20.6130  -24.6956  -0.6943
 RMQ  H14  H   HCH3   0   0.238  -23.3761  -25.7714   0.2188
 RMQ  H15  H   HCH3   0   0.232  -22.3845  -26.4142  -1.0857
 RMQ  H16  H   HCH3   0   0.244  -22.9345  -27.4836   0.2005
 RMQ  H17  H   HCH1   0   0.288  -24.9161  -20.4464   0.1054
 RMQ  H18  H   HNH1   0   0.421  -22.9971  -21.7413  -1.5797
 RMQ  H19  H   H      0   0.268  -19.6123  -18.1186  -0.9550
 RMQ  H20  H   H      0   0.264  -17.6101  -18.6852   0.3394
 RMQ  H21  H   H      0   0.264  -16.9498  -21.0502   0.6481
 RMQ  H22  H   H      0   0.265  -18.3073  -22.8486  -0.3751
 RMQ  H23  H   H      0   0.270  -20.3039  -22.3007  -1.6814
 RMQ  H24  H   HCH2   0   0.286  -23.7575  -23.2538  -0.0931
 RMQ  H25  H   HCH2   0   0.289  -25.2926  -22.6842  -0.7194
 RMQ  H26  H   HCR6   0   0.270  -23.4952  -24.0903   2.0504
 RMQ  H27  H   HCR6   0   0.259  -24.4707  -24.8687   4.1623
 RMQ  H28  H   HCR6   0   0.268  -26.8131  -24.2640   4.7388
 RMQ  H29  H   HCR6   0   0.279  -28.1347  -22.8748   3.1841
 RMQ  H30  H   HNH1   0   0.411  -24.9085  -20.0842   2.2576
 RMQ  H31  H   HCR6   0   0.265  -25.3048  -21.2727   4.4520
 RMQ  H33  H   HNH1   0   0.399  -19.6926  -22.4352   7.4277
 RMQ  H34  H   HCH1   0   0.262  -18.5145  -23.6908   6.0947
 RMQ  H35  H   HCH1   0   0.242  -20.0144  -24.2321   3.5061
 RMQ  H36  H   HCH3   0   0.252  -20.2950  -21.8663   4.1530
 RMQ  H37  H   HCH3   0   0.220  -18.5652  -21.7205   4.4685
 RMQ  H38  H   HCH3   0   0.235  -19.1519  -21.9840   2.8275
 RMQ  H39  H   HCH3   0   0.232  -17.7688  -25.3386   3.5416
 RMQ  H40  H   HCH3   0   0.236  -17.7840  -23.9684   2.4438
 RMQ  H41  H   HCH3   0   0.223  -17.0295  -23.8136   4.0292
 RMQ  H42  H   HNH1   0   0.405  -19.4505  -26.1470   4.8648
 RMQ  H43  H   HCH2   0   0.248  -20.1021  -28.0169   7.5983
 RMQ  H44  H   HCH2   0   0.271  -18.4081  -28.0920   7.1384
 RMQ  H45  H   HCH2   0   0.255  -22.1834  -27.1181   6.2188
 RMQ  H46  H   HCH2   0   0.249  -23.0494  -28.2198   5.1741
 RMQ  H47  H   HNH1   0   0.420  -21.7638  -25.7621   4.5080
 RMQ  H48  H   HCH3   0   0.245  -20.4781  -28.1608   0.6417
 RMQ  H49  H   HCH3   0   0.235  -19.8939  -27.0435  -0.5854
 RMQ  H50  H   HCH3   0   0.234  -19.3029  -26.9048   1.0667
 RMQ  N3   N   NH1    0  -0.720  -23.9394  -20.3160   2.4183

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
 RMQ  CL   C28  single    1.737  0.020  1.737
 RMQ  F    C34  single    1.360  0.020  1.360
 RMQ  C36  C37  aromatic  1.387  0.020  1.387
 RMQ  C36  C35  aromatic  1.391  0.020  1.391
 RMQ  C37  C38  aromatic  1.388  0.020  1.388
 RMQ  F1   C34  single    1.352  0.020  1.352
 RMQ  C34  C35  single    1.503  0.020  1.503
 RMQ  C34  C33  single    1.537  0.020  1.537
 RMQ  C29  C28  aromatic  1.387  0.020  1.387
 RMQ  C29  C30  aromatic  1.387  0.020  1.387
 RMQ  C35  C40  aromatic  1.391  0.020  1.391
 RMQ  C28  C27  aromatic  1.392  0.020  1.392
 RMQ  C38  C39  aromatic  1.388  0.020  1.388
 RMQ  C30  C31  aromatic  1.387  0.020  1.387
 RMQ  C33  N4   single    1.337  0.020  1.337
 RMQ  C33  O7   double    1.215  0.020  1.215
 RMQ  N4   C25  single    1.445  0.020  1.445
 RMQ  C40  C39  aromatic  1.387  0.020  1.387
 RMQ  C27  C26  single    1.503  0.020  1.503
 RMQ  C27  C32  aromatic  1.395  0.020  1.395
 RMQ  C26  C25  single    1.540  0.020  1.540
 RMQ  C25  C24  single    1.529  0.020  1.529
 RMQ  C31  C32  aromatic  1.386  0.020  1.386
 RMQ  C24  O8   double    1.215  0.020  1.215
 RMQ  C24  N3   single    1.351  0.020  1.351
 RMQ  C23  C20  single    1.525  0.020  1.525
 RMQ  C21  C20  single    1.524  0.020  1.524
 RMQ  N3   C1   single    1.410  0.020  1.410
 RMQ  C20  O3   single    1.451  0.020  1.451
 RMQ  C20  C22  single    1.524  0.020  1.524
 RMQ  O3   C19  single    1.338  0.020  1.338
 RMQ  O4   C19  double    1.216  0.020  1.216
 RMQ  C1   C2   aromatic  1.388  0.020  1.388
 RMQ  C1   C    aromatic  1.391  0.020  1.391
 RMQ  C13  C12  single    1.526  0.020  1.526
 RMQ  C19  N2   single    1.346  0.020  1.346
 RMQ  C2   C3   aromatic  1.388  0.020  1.388
 RMQ  C14  C12  single    1.523  0.020  1.523
 RMQ  C    C5   aromatic  1.384  0.020  1.384
 RMQ  C12  C11  single    1.535  0.020  1.535
 RMQ  N2   C18  single    1.443  0.020  1.443
 RMQ  O2   C16  single    1.402  0.020  1.402
 RMQ  O2   C17  single    1.413  0.020  1.413
 RMQ  C3   C4   aromatic  1.390  0.020  1.390
 RMQ  C16  C15  single    1.521  0.020  1.521
 RMQ  C17  C18  single    1.525  0.020  1.525
 RMQ  O5   C15  double    1.223  0.020  1.223
 RMQ  C15  N1   single    1.338  0.020  1.338
 RMQ  C5   C4   aromatic  1.394  0.020  1.394
 RMQ  C11  N1   single    1.447  0.020  1.447
 RMQ  C11  C10  single    1.535  0.020  1.535
 RMQ  C4   C6   single    1.498  0.020  1.498
 RMQ  C10  O6   double    1.231  0.020  1.231
 RMQ  C10  N    single    1.330  0.020  1.330
 RMQ  N    C7   single    1.452  0.020  1.452
 RMQ  C6   C7   single    1.536  0.020  1.536
 RMQ  C7   C8   single    1.529  0.020  1.529
 RMQ  C8   C9   single    1.543  0.020  1.543
 RMQ  O1   C9   deloc     1.256  0.020  1.256
 RMQ  C9   O    deloc     1.241  0.020  1.241
 RMQ  C2   H1   single    0.930  0.020  1.080
 RMQ  C3   H2   single    0.930  0.020  1.080
 RMQ  C5   H3   single    0.930  0.020  1.080
 RMQ  C6   H4   single    0.970  0.020  1.090
 RMQ  C6   H5   single    0.970  0.020  1.090
 RMQ  C7   H6   single    0.970  0.020  1.090
 RMQ  C8   H7   single    0.970  0.020  1.090
 RMQ  C8   H8   single    0.970  0.020  1.090
 RMQ  C17  H9   single    0.970  0.020  1.090
 RMQ  C17  H10  single    0.970  0.020  1.090
 RMQ  C21  H11  single    0.970  0.020  1.090
 RMQ  C21  H12  single    0.970  0.020  1.090
 RMQ  C21  H13  single    0.970  0.020  1.090
 RMQ  C22  H14  single    0.970  0.020  1.090
 RMQ  C22  H15  single    0.970  0.020  1.090
 RMQ  C22  H16  single    0.970  0.020  1.090
 RMQ  C25  H17  single    0.970  0.020  1.090
 RMQ  N4   H18  single    0.860  0.020  1.020
 RMQ  C40  H19  single    0.930  0.020  1.080
 RMQ  C39  H20  single    0.930  0.020  1.080
 RMQ  C38  H21  single    0.930  0.020  1.080
 RMQ  C37  H22  single    0.930  0.020  1.080
 RMQ  C36  H23  single    0.930  0.020  1.080
 RMQ  C26  H24  single    0.970  0.020  1.090
 RMQ  C26  H25  single    0.970  0.020  1.090
 RMQ  C32  H26  single    0.930  0.020  1.080
 RMQ  C31  H27  single    0.930  0.020  1.080
 RMQ  C30  H28  single    0.930  0.020  1.080
 RMQ  C29  H29  single    0.930  0.020  1.080
 RMQ  N3   H30  single    0.860  0.020  1.020
 RMQ  C    H31  single    0.930  0.020  1.080
 RMQ  N    H33  single    0.860  0.020  1.020
 RMQ  C11  H34  single    0.970  0.020  1.090
 RMQ  C12  H35  single    0.970  0.020  1.090
 RMQ  C14  H36  single    0.970  0.020  1.090
 RMQ  C14  H37  single    0.970  0.020  1.090
 RMQ  C14  H38  single    0.970  0.020  1.090
 RMQ  C13  H39  single    0.970  0.020  1.090
 RMQ  C13  H40  single    0.970  0.020  1.090
 RMQ  C13  H41  single    0.970  0.020  1.090
 RMQ  N1   H42  single    0.860  0.020  1.020
 RMQ  C16  H43  single    0.970  0.020  1.090
 RMQ  C16  H44  single    0.970  0.020  1.090
 RMQ  C18  H45  single    0.970  0.020  1.090
 RMQ  C18  H46  single    0.970  0.020  1.090
 RMQ  N2   H47  single    0.860  0.020  1.020
 RMQ  C23  H48  single    0.970  0.020  1.090
 RMQ  C23  H49  single    0.970  0.020  1.090
 RMQ  C23  H50  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
 RMQ  H1   C2   C1   120.34  3.000
 RMQ  H1   C2   C3   119.93  3.000
 RMQ  C1   C2   C3   119.73  3.000
 RMQ  H2   C3   C4   119.55  3.000
 RMQ  H2   C3   C2   119.13  3.000
 RMQ  C4   C3   C2   121.31  3.000
 RMQ  C6   C4   C5   120.37  3.000
 RMQ  C6   C4   C3   121.43  3.000
 RMQ  C5   C4   C3   118.09  3.000
 RMQ  H3   C5   C    119.22  3.000
 RMQ  H3   C5   C4   119.62  3.000
 RMQ  C    C5   C4   121.13  3.000
 RMQ  H5   C6   H4   107.03  3.000
 RMQ  H5   C6   C7   107.55  3.000
 RMQ  H4   C6   C7   109.63  3.000
 RMQ  H5   C6   C4   110.19  3.000
 RMQ  H4   C6   C4   110.55  3.000
 RMQ  C7   C6   C4   111.74  3.000
 RMQ  H6   C7   N    107.31  3.000
 RMQ  H6   C7   C8   108.13  3.000
 RMQ  N    C7   C8   109.71  3.000
 RMQ  H6   C7   C6   107.60  3.000
 RMQ  C8   C7   C6   111.74  3.000
 RMQ  N    C7   C6   112.15  3.000
 RMQ  H8   C8   H7   105.78  3.000
 RMQ  H8   C8   C9   107.57  3.000
 RMQ  H7   C8   C9   109.43  3.000
 RMQ  H8   C8   C7   108.24  3.000
 RMQ  H7   C8   C7   108.74  3.000
 RMQ  C9   C8   C7   116.54  3.000
 RMQ  H10  C17  H9   107.25  3.000
 RMQ  H10  C17  C18  107.81  3.000
 RMQ  H9   C17  C18  109.89  3.000
 RMQ  H10  C17  O2   110.65  3.000
 RMQ  H9   C17  O2   105.93  3.000
 RMQ  C18  C17  O2   115.05  3.000
 RMQ  H13  C21  H12  107.84  3.000
 RMQ  H13  C21  H11  107.74  3.000
 RMQ  H12  C21  H11  108.12  3.000
 RMQ  H13  C21  C20  109.76  3.000
 RMQ  H12  C21  C20  111.28  3.000
 RMQ  H11  C21  C20  111.93  3.000
 RMQ  H16  C22  H15  107.86  3.000
 RMQ  H16  C22  H14  108.49  3.000
 RMQ  H15  C22  H14  107.55  3.000
 RMQ  H16  C22  C20  112.50  3.000
 RMQ  H15  C22  C20  109.27  3.000
 RMQ  H14  C22  C20  111.00  3.000
 RMQ  N3   C24  C25  114.57  3.000
 RMQ  N3   C24  O8   124.28  3.000
 RMQ  C25  C24  O8   121.06  3.000
 RMQ  H17  C25  C26  109.39  3.000
 RMQ  H17  C25  N4   110.02  3.000
 RMQ  C26  C25  N4   108.51  3.000
 RMQ  H17  C25  C24  110.38  3.000
 RMQ  C26  C25  C24  109.00  3.000
 RMQ  N4   C25  C24  109.51  3.000
 RMQ  H18  N4   C33  120.25  3.000
 RMQ  H18  N4   C25  118.16  3.000
 RMQ  C33  N4   C25  120.13  3.000
 RMQ  C34  C33  O7   119.18  3.000
 RMQ  O7   C33  N4   124.29  3.000
 RMQ  C34  C33  N4   116.34  3.000
 RMQ  C35  C34  F1   111.19  3.000
 RMQ  C35  C34  F    110.85  3.000
 RMQ  F1   C34  F    106.74  3.000
 RMQ  C35  C34  C33  109.20  3.000
 RMQ  F1   C34  C33  108.06  3.000
 RMQ  F    C34  C33  110.75  3.000
 RMQ  C36  C35  C40  119.93  3.000
 RMQ  C40  C35  C34  119.90  3.000
 RMQ  C36  C35  C34  120.04  3.000
 RMQ  H19  C40  C39  119.28  3.000
 RMQ  H19  C40  C35  120.84  3.000
 RMQ  C39  C40  C35  119.88  3.000
 RMQ  H20  C39  C38  120.17  3.000
 RMQ  H20  C39  C40  119.59  3.000
 RMQ  C38  C39  C40  120.24  3.000
 RMQ  H21  C38  C37  120.07  3.000
 RMQ  H21  C38  C39  120.11  3.000
 RMQ  C37  C38  C39  119.82  3.000
 RMQ  H22  C37  C36  119.60  3.000
 RMQ  H22  C37  C38  120.18  3.000
 RMQ  C36  C37  C38  120.21  3.000
 RMQ  H23  C36  C37  119.10  3.000
 RMQ  H23  C36  C35  120.99  3.000
 RMQ  C37  C36  C35  119.91  3.000
 RMQ  H25  C26  H24  106.77  3.000
 RMQ  H25  C26  C27  110.85  3.000
 RMQ  H24  C26  C27  108.03  3.000
 RMQ  H25  C26  C25  108.27  3.000
 RMQ  H24  C26  C25  108.34  3.000
 RMQ  C27  C26  C25  114.29  3.000
 RMQ  C28  C27  C32  117.07  3.000
 RMQ  C32  C27  C26  119.72  3.000
 RMQ  C28  C27  C26  123.21  3.000
 RMQ  H26  C32  C31  119.35  3.000
 RMQ  H26  C32  C27  118.83  3.000
 RMQ  C31  C32  C27  121.82  3.000
 RMQ  H27  C31  C30  120.51  3.000
 RMQ  H27  C31  C32  119.77  3.000
 RMQ  C30  C31  C32  119.72  3.000
 RMQ  H28  C30  C29  119.52  3.000
 RMQ  H28  C30  C31  120.61  3.000
 RMQ  C29  C30  C31  119.87  3.000
 RMQ  H29  C29  C28  120.07  3.000
 RMQ  H29  C29  C30  120.48  3.000
 RMQ  C28  C29  C30  119.45  3.000
 RMQ  CL   C28  C29  118.26  3.000
 RMQ  C29  C28  C27  122.07  3.000
 RMQ  CL   C28  C27  119.67  3.000
 RMQ  C    C1   N3   119.07  3.000
 RMQ  C    C1   C2   119.65  3.000
 RMQ  N3   C1   C2   121.26  3.000
 RMQ  H31  C    C1   119.70  3.000
 RMQ  H31  C    C5   120.34  3.000
 RMQ  C1   C    C5   119.94  3.000
 RMQ  O    C9   O1   126.14  3.000
 RMQ  O    C9   C8   116.46  3.000
 RMQ  O1   C9   C8   117.37  3.000
 RMQ  H33  N    C10  120.38  3.000
 RMQ  H33  N    C7   111.98  3.000
 RMQ  C10  N    C7   125.10  3.000
 RMQ  C11  C10  O6   119.73  3.000
 RMQ  O6   C10  N    124.43  3.000
 RMQ  C11  C10  N    115.83  3.000
 RMQ  H34  C11  N1   109.11  3.000
 RMQ  H34  C11  C12  108.33  3.000
 RMQ  N1   C11  C12  109.76  3.000
 RMQ  H34  C11  C10  109.95  3.000
 RMQ  N1   C11  C10  107.96  3.000
 RMQ  C12  C11  C10  111.70  3.000
 RMQ  H35  C12  C13  108.48  3.000
 RMQ  H35  C12  C14  108.22  3.000
 RMQ  C13  C12  C14  110.12  3.000
 RMQ  H35  C12  C11  107.90  3.000
 RMQ  C14  C12  C11  110.89  3.000
 RMQ  C13  C12  C11  111.13  3.000
 RMQ  H38  C14  H37  107.68  3.000
 RMQ  H38  C14  H36  107.16  3.000
 RMQ  H37  C14  H36  107.95  3.000
 RMQ  H38  C14  C12  110.23  3.000
 RMQ  H37  C14  C12  111.07  3.000
 RMQ  H36  C14  C12  112.55  3.000
 RMQ  H41  C13  H40  107.65  3.000
 RMQ  H41  C13  H39  107.82  3.000
 RMQ  H40  C13  H39  107.20  3.000
 RMQ  H41  C13  C12  110.89  3.000
 RMQ  H40  C13  C12  110.00  3.000
 RMQ  H39  C13  C12  113.07  3.000
 RMQ  H42  N1   C15  117.34  3.000
 RMQ  H42  N1   C11  118.57  3.000
 RMQ  C15  N1   C11  122.88  3.000
 RMQ  C16  C15  O5   120.36  3.000
 RMQ  O5   C15  N1   123.94  3.000
 RMQ  C16  C15  N1   115.67  3.000
 RMQ  H44  C16  H43  106.60  3.000
 RMQ  H44  C16  O2   108.63  3.000
 RMQ  H43  C16  O2   112.31  3.000
 RMQ  H44  C16  C15  107.02  3.000
 RMQ  H43  C16  C15  107.45  3.000
 RMQ  O2   C16  C15  114.42  3.000
 RMQ  C16  O2   C17  115.85  3.000
 RMQ  H46  C18  H45  106.26  3.000
 RMQ  H46  C18  N2   111.43  3.000
 RMQ  H45  C18  N2   106.55  3.000
 RMQ  H46  C18  C17  107.22  3.000
 RMQ  H45  C18  C17  110.33  3.000
 RMQ  N2   C18  C17  114.75  3.000
 RMQ  H47  N2   C19  120.40  3.000
 RMQ  H47  N2   C18  117.06  3.000
 RMQ  C19  N2   C18  122.53  3.000
 RMQ  O3   C19  O4   125.34  3.000
 RMQ  O4   C19  N2   124.26  3.000
 RMQ  O3   C19  N2   110.41  3.000
 RMQ  C20  O3   C19  122.87  3.000
 RMQ  C23  C20  O3   111.39  3.000
 RMQ  O3   C20  C22  110.97  3.000
 RMQ  C23  C20  C22  111.95  3.000
 RMQ  C22  C20  C21  109.96  3.000
 RMQ  O3   C20  C21  103.22  3.000
 RMQ  C23  C20  C21  108.99  3.000
 RMQ  H50  C23  H49  107.53  3.000
 RMQ  H50  C23  H48  108.84  3.000
 RMQ  H49  C23  H48  107.79  3.000
 RMQ  H50  C23  C20  110.78  3.000
 RMQ  H49  C23  C20  108.89  3.000
 RMQ  H48  C23  C20  112.84  3.000
 RMQ  H30  N3   C1   116.98  3.000
 RMQ  H30  N3   C24  117.85  3.000
 RMQ  C1   N3   C24  122.55  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
 RMQ  CONST_01  C5   C    C1   C2      0.00   0.0  0
 RMQ  CONST_02  C5   C4   C3   C2      0.00   0.0  0
 RMQ  CONST_03  C    C1   C2   C3      0.00   0.0  0
 RMQ  CONST_04  C    C5   C4   C3      0.00   0.0  0
 RMQ  CONST_05  C1   C2   C3   C4      0.00   0.0  0
 RMQ  CONST_06  C1   C    C5   C4      0.00   0.0  0
 RMQ  CONST_07  C38  C37  C36  C35     0.00   0.0  0
 RMQ  CONST_08  C38  C39  C40  C35     0.00   0.0  0
 RMQ  CONST_09  C37  C36  C35  C40     0.00   0.0  0
 RMQ  CONST_10  C37  C38  C39  C40     0.00   0.0  0
 RMQ  CONST_11  C36  C37  C38  C39     0.00   0.0  0
 RMQ  CONST_12  C36  C35  C40  C39     0.00   0.0  0
 RMQ  CONST_13  C30  C29  C28  C27     0.00   0.0  0
 RMQ  CONST_14  C30  C31  C32  C27     0.00   0.0  0
 RMQ  CONST_15  C29  C28  C27  C32     0.00   0.0  0
 RMQ  CONST_16  C29  C30  C31  C32     0.00   0.0  0
 RMQ  CONST_17  C28  C29  C30  C31     0.00   0.0  0
 RMQ  CONST_18  C28  C27  C32  C31     0.00   0.0  0
 RMQ  CONST_19  C6   C4   C3   C2    180.00   0.0  0
 RMQ  CONST_20  N3   C1   C2   C3    180.00   0.0  0
 RMQ  CONST_21  N3   C1   C    C5    180.00   0.0  0
 RMQ  CONST_22  C    C5   C4   C6    180.00   0.0  0
 RMQ  CONST_23  C37  C36  C35  C34   180.00   0.0  0
 RMQ  CONST_24  C39  C40  C35  C34   180.00   0.0  0
 RMQ  CONST_25  C29  C28  C27  C26   180.00   0.0  0
 RMQ  CONST_26  C31  C32  C27  C26   180.00   0.0  0
 RMQ  CONST_27  CL   C28  C27  C32   180.00   0.0  0
 RMQ  CONST_28  CL   C28  C29  C30   180.00   0.0  0
 RMQ  CONST_29  H31  C    C1   C2    180.00   0.0  0
 RMQ  CONST_30  H3   C5   C4   C3    180.00   0.0  0
 RMQ  CONST_31  H1   C2   C3   C4    180.00   0.0  0
 RMQ  CONST_32  H31  C    C5   C4    180.00   0.0  0
 RMQ  CONST_33  H2   C3   C4   C5    180.00   0.0  0
 RMQ  CONST_34  H22  C37  C36  C35   180.00   0.0  0
 RMQ  CONST_35  H20  C39  C40  C35   180.00   0.0  0
 RMQ  CONST_36  H23  C36  C35  C40   180.00   0.0  0
 RMQ  CONST_37  H21  C38  C39  C40   180.00   0.0  0
 RMQ  CONST_38  H22  C37  C38  C39   180.00   0.0  0
 RMQ  CONST_39  H23  C36  C37  C38   180.00   0.0  0
 RMQ  CONST_40  H19  C40  C39  C38   180.00   0.0  0
 RMQ  CONST_41  H20  C39  C38  C37   180.00   0.0  0
 RMQ  CONST_42  H21  C38  C37  C36   180.00   0.0  0
 RMQ  CONST_43  H19  C40  C35  C36   180.00   0.0  0
 RMQ  CONST_44  H29  C29  C28  C27   180.00   0.0  0
 RMQ  CONST_45  H27  C31  C32  C27   180.00   0.0  0
 RMQ  CONST_46  H28  C30  C31  C32   180.00   0.0  0
 RMQ  CONST_47  H29  C29  C30  C31   180.00   0.0  0
 RMQ  CONST_48  H26  C32  C31  C30   180.00   0.0  0
 RMQ  CONST_49  H27  C31  C30  C29   180.00   0.0  0
 RMQ  CONST_50  H28  C30  C29  C28   180.00   0.0  0
 RMQ  CONST_51  H26  C32  C27  C28   180.00   0.0  0
 RMQ  CONST_52  H2   C3   C2   C1    180.00   0.0  0
 RMQ  CONST_53  H3   C5   C    C1    180.00   0.0  0
 RMQ  CONST_54  H1   C2   C1   C     180.00   0.0  0
 RMQ  CONST_59  C1   N3   C24  O8      0.00   0.0  0
 RMQ  CONST_61  C11  C10  N    C7    180.00   0.0  0
 RMQ  CONST_62  O6   C10  N    C7      0.00   0.0  0
 RMQ  CONST_64  O7   C33  N4   C25     0.00   0.0  0
 RMQ  CONST_65  C16  C15  N1   C11   180.00   0.0  0
 RMQ  CONST_66  O5   C15  N1   C11     0.00   0.0  0
 RMQ  CONST_67  H30  N3   C24  O8    180.00   0.0  0
 RMQ  CONST_68  H30  N3   C24  C25     0.00   0.0  0
 RMQ  CONST_69  H18  N4   C33  O7    180.00   0.0  0
 RMQ  CONST_70  H18  N4   C33  C34     0.00   0.0  0
 RMQ  CONST_71  H33  N    C10  O6    180.00   0.0  0
 RMQ  CONST_72  H33  N    C10  C11     0.00   0.0  0
 RMQ  CONST_73  H42  N1   C15  O5    180.00   0.0  0
 RMQ  CONST_74  H42  N1   C15  C16     0.00   0.0  0
 RMQ  Var_01    C7   C6   C4   C3   -101.71  30.0  2
 RMQ  Var_02    C7   C6   C4   C5     74.58  30.0  2
 RMQ  Var_03    C28  C27  C26  C25    80.26  30.0  3
 RMQ  Var_04    C32  C27  C26  C25   -99.88  30.0  3
 RMQ  Var_05    C36  C35  C34  C33    88.11  30.0  2
 RMQ  Var_06    C40  C35  C34  C33   -87.68  30.0  2
 RMQ  Var_07    C36  C35  C34  F     -34.17  30.0  2
 RMQ  Var_08    C40  C35  C34  F     150.04  30.0  2
 RMQ  Var_09    C36  C35  C34  F1   -152.74  30.0  2
 RMQ  Var_10    C40  C35  C34  F1     31.47  30.0  2
 RMQ  Var_11    H4   C6   C4   C3     20.68  30.0  2
 RMQ  Var_12    H5   C6   C4   C3    138.79  30.0  2
 RMQ  Var_13    H4   C6   C4   C5   -163.03  30.0  2
 RMQ  Var_14    H5   C6   C4   C5    -44.93  30.0  2
 RMQ  Var_15    H24  C26  C27  C32    20.77  30.0  2
 RMQ  Var_16    H25  C26  C27  C32   137.43  30.0  2
 RMQ  Var_17    H24  C26  C27  C28  -159.09  30.0  2
 RMQ  Var_18    H25  C26  C27  C28   -42.42  30.0  2
 RMQ  Var_19    C35  C34  C33  N4    -93.60  30.0  1
 RMQ  Var_20    C35  C34  C33  O7     81.61  30.0  1
 RMQ  Var_21    O1   C9   C8   C7    -24.83  30.0  3
 RMQ  Var_22    O    C9   C8   C7    157.04  30.0  3
 RMQ  Var_23    C15  C16  O2   C17  -106.65  30.0  3
 RMQ  Var_24    C19  N2   C18  C17    64.44  30.0  1
 RMQ  Var_25    C19  O3   C20  C21  -173.51  30.0  3
 RMQ  Var_26    C19  O3   C20  C22    68.74  30.0  3
 RMQ  Var_27    F    C34  C33  N4     28.74  30.0  1
 RMQ  Var_28    F1   C34  C33  N4    145.33  30.0  1
 RMQ  Var_29    F    C34  C33  O7   -156.05  30.0  1
 RMQ  Var_30    F1   C34  C33  O7    -39.46  30.0  1
 RMQ  Var_31    O2   C16  C15  N1    -11.33  30.0  1
 RMQ  Var_32    O2   C16  C15  O5    170.65  30.0  1
 RMQ  Var_33    C18  C17  O2   C16    74.93  30.0  3
 RMQ  Var_34    N2   C18  C17  O2     54.99  30.0  3
 RMQ  Var_35    O3   C19  N2   C18  -174.93  30.0  1
 RMQ  Var_36    O4   C19  N2   C18     4.94  30.0  1
 RMQ  Var_37    C20  O3   C19  N2    171.75  30.0  1
 RMQ  Var_38    C23  C20  O3   C19   -56.71  30.0  3
 RMQ  Var_39    C20  O3   C19  O4     -8.11  30.0  1
 RMQ  Var_40    H43  C16  O2   C17    16.19  30.0  3
 RMQ  Var_41    H44  C16  O2   C17   133.85  30.0  3
 RMQ  Var_42    H47  N2   C18  C17  -116.09  30.0  1
 RMQ  Var_43    H48  C23  C20  C21  -175.87  30.0  3
 RMQ  Var_44    H49  C23  C20  C21   -56.24  30.0  3
 RMQ  Var_45    H50  C23  C20  C21    61.81  30.0  3
 RMQ  Var_46    H14  C22  C20  C21   -59.98  30.0  3
 RMQ  Var_47    H15  C22  C20  C21    58.47  30.0  3
 RMQ  Var_48    H16  C22  C20  C21   178.24  30.0  3
 RMQ  Var_49    H48  C23  C20  C22   -54.01  30.0  3
 RMQ  Var_50    H49  C23  C20  C22    65.62  30.0  3
 RMQ  Var_51    H50  C23  C20  C22  -176.32  30.0  3
 RMQ  Var_52    H11  C21  C20  C22    58.50  30.0  3
 RMQ  Var_53    H12  C21  C20  C22   179.61  30.0  3
 RMQ  Var_54    H13  C21  C20  C22   -61.09  30.0  3
 RMQ  Var_55    H7   C8   C9   O1   -148.68  30.0  3
 RMQ  Var_56    H8   C8   C9   O1     96.84  30.0  3
 RMQ  Var_57    H7   C8   C9   O      33.19  30.0  3
 RMQ  Var_58    H8   C8   C9   O     -81.28  30.0  3
 RMQ  Var_59    H39  C13  C12  C11    60.56  30.0  3
 RMQ  Var_60    H40  C13  C12  C11  -179.64  30.0  3
 RMQ  Var_61    H41  C13  C12  C11   -60.68  30.0  3
 RMQ  Var_62    H36  C14  C12  C11   -63.58  30.0  3
 RMQ  Var_63    H37  C14  C12  C11    57.59  30.0  3
 RMQ  Var_64    H38  C14  C12  C11   176.86  30.0  3
 RMQ  Var_65    H39  C13  C12  C14  -176.17  30.0  3
 RMQ  Var_66    H40  C13  C12  C14   -56.37  30.0  3
 RMQ  Var_67    H41  C13  C12  C14    62.60  30.0  3
 RMQ  Var_68    H36  C14  C12  C13   173.01  30.0  3
 RMQ  Var_69    H37  C14  C12  C13   -65.82  30.0  3
 RMQ  Var_70    H38  C14  C12  C13    53.44  30.0  3
 RMQ  Var_71    H43  C16  C15  N1   -136.76  30.0  1
 RMQ  Var_72    H44  C16  C15  N1    109.06  30.0  1
 RMQ  Var_73    H43  C16  C15  O5     45.22  30.0  1
 RMQ  Var_74    H44  C16  C15  O5    -68.96  30.0  1
 RMQ  Var_75    H9   C17  O2   C16  -163.47  30.0  3
 RMQ  Var_76    H10  C17  O2   C16   -47.55  30.0  3
 RMQ  Var_77    H45  C18  C17  O2    -65.36  30.0  3
 RMQ  Var_78    H46  C18  C17  O2    179.33  30.0  3
 RMQ  Var_79    H9   C17  C18  N2    -64.43  30.0  1
 RMQ  Var_80    H10  C17  C18  N2    178.99  30.0  1
 RMQ  Var_81    H45  C18  N2   C19  -173.14  30.0  3
 RMQ  Var_82    H46  C18  N2   C19   -57.64  30.0  3
 RMQ  Var_83    H47  N2   C19  O4   -174.51  30.0  2
 RMQ  Var_84    H48  C23  C20  O3     70.89  30.0  3
 RMQ  Var_85    H49  C23  C20  O3   -169.48  30.0  3
 RMQ  Var_86    H50  C23  C20  O3    -51.43  30.0  3
 RMQ  Var_87    H11  C21  C20  O3    -59.95  30.0  3
 RMQ  Var_88    H12  C21  C20  O3     61.17  30.0  3
 RMQ  Var_89    H13  C21  C20  O3   -179.54  30.0  3
 RMQ  Var_90    H14  C22  C20  O3     53.58  30.0  3
 RMQ  Var_91    H15  C22  C20  O3    172.03  30.0  3
 RMQ  Var_92    H16  C22  C20  O3    -68.20  30.0  3
 RMQ  Var_93    H47  N2   C19  O3      5.63  30.0  2
 RMQ  Var_94    H11  C21  C20  C23  -178.44  30.0  3
 RMQ  Var_95    H12  C21  C20  C23   -57.32  30.0  3
 RMQ  Var_96    H13  C21  C20  C23    61.97  30.0  3
 RMQ  Var_97    H14  C22  C20  C23   178.72  30.0  3
 RMQ  Var_98    H15  C22  C20  C23   -62.84  30.0  3
 RMQ  Var_99    H16  C22  C20  C23    56.93  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
 RMQ  chir_01  C7   N    C6   C8   positiv
 RMQ  chir_02  C25  N4   C26  C24  negativ
 RMQ  chir_03  C11  C12  N1   C10  positiv

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
 RMQ  plan-1  C34  0.020
 RMQ  plan-1  C35  0.020
 RMQ  plan-1  C40  0.020
 RMQ  plan-1  C39  0.020
 RMQ  plan-1  C38  0.020
 RMQ  plan-1  C37  0.020
 RMQ  plan-1  C36  0.020
 RMQ  plan-1  H19  0.020
 RMQ  plan-1  H20  0.020
 RMQ  plan-1  H21  0.020
 RMQ  plan-1  H22  0.020
 RMQ  plan-1  H23  0.020
 RMQ  plan-2  C8   0.020
 RMQ  plan-2  C9   0.020
 RMQ  plan-2  O1   0.020
 RMQ  plan-2  O    0.020
 RMQ  plan-3  N2   0.020
 RMQ  plan-3  C19  0.020
 RMQ  plan-3  O4   0.020
 RMQ  plan-3  O3   0.020
 RMQ  plan-4  C26  0.020
 RMQ  plan-4  C27  0.020
 RMQ  plan-4  C32  0.020
 RMQ  plan-4  C31  0.020
 RMQ  plan-4  C30  0.020
 RMQ  plan-4  C29  0.020
 RMQ  plan-4  C28  0.020
 RMQ  plan-4  CL   0.020
 RMQ  plan-4  H26  0.020
 RMQ  plan-4  H27  0.020
 RMQ  plan-4  H28  0.020
 RMQ  plan-4  H29  0.020
 RMQ  plan-5  C2   0.020
 RMQ  plan-5  C3   0.020
 RMQ  plan-5  C4   0.020
 RMQ  plan-5  C5   0.020
 RMQ  plan-5  C6   0.020
 RMQ  plan-5  C1   0.020
 RMQ  plan-5  C    0.020
 RMQ  plan-5  H1   0.020
 RMQ  plan-5  H2   0.020
 RMQ  plan-5  H3   0.020
 RMQ  plan-5  H31  0.020
 RMQ  plan-5  N3   0.020
 RMQ  plan-6  O8   0.020
 RMQ  plan-6  C24  0.020
 RMQ  plan-6  C25  0.020
 RMQ  plan-6  C1   0.020
 RMQ  plan-6  H30  0.020
 RMQ  plan-6  N3   0.020
 RMQ  plan-7  C25  0.020
 RMQ  plan-7  N4   0.020
 RMQ  plan-7  C33  0.020
 RMQ  plan-7  O7   0.020
 RMQ  plan-7  C34  0.020
 RMQ  plan-7  H18  0.020
 RMQ  plan-8  C7   0.020
 RMQ  plan-8  N    0.020
 RMQ  plan-8  C10  0.020
 RMQ  plan-8  O6   0.020
 RMQ  plan-8  C11  0.020
 RMQ  plan-8  H33  0.020
 RMQ  plan-9  C11  0.020
 RMQ  plan-9  N1   0.020
 RMQ  plan-9  C15  0.020
 RMQ  plan-9  O5   0.020
 RMQ  plan-9  C16  0.020
 RMQ  plan-9  H42  0.020

