# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Tue Jun 16 09:09:16 2020
#   Inital geometry file: a 270 line input string
#   Ligand name: (2Z,5R,6S,9S,12S,13S,16R)-2-ethylidene-12-[(1E,3E,5S,6S)-6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dien-1-yl]-1,6,13-trimethyl-3,7,10,14,19-pentaoxo-9-(propan-2-yl)-1,4,8,11,15-pentaazacyclononadecane-5,16-dicarboxylic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CO[C@@H](Cc1ccccc1)[C@@H](C)/C=C(C)/C=C/[C@@H]2NC(=O)[C@@H](NC(=O)[C@@H](C)[C@@H](NC(=O)C(=C/C)/N(C)C(=O)CC[C@@H](NC(=O)[C@H]2C)C(O)=O)C(O)=O)C(C)C
#
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
 MOQ  MOQ  '(2Z,5R,6S,9S,12S,13S,16R)-2-ethylidene-12-[(1E,3E,5S,6S)-6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dien-1-yl]-1,6,13-trimethyl-3,7,10,14,19-pentaoxo-9-(propan-2-yl)-1,4,8,11,15-pentaazacyclononadecane-5,16-dicarboxylic acid'  peptide  110  55  .  2022-09-22  2022-09-22
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND (side chain)
;

data_comp_MOQ
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
 MOQ  C11   C  C      0   0.458  -3.2278  -1.6434  -2.8706
 MOQ  O5    O  O      0  -0.549  -2.0907  -1.4950  -3.3269
 MOQ  O6    O  OC    -1  -0.612  -3.8448  -2.7277  -2.7173
 MOQ  C12   C  CH1    0  -0.224  -4.0442  -0.3622  -2.5475
 MOQ  N3    N  NH1    0  -0.626  -3.2154   0.8199  -2.5187
 MOQ  C13   C  CH1    0  -0.364  -5.0936  -0.4565  -1.4108
 MOQ  C14   C  C      0   0.598  -4.7032  -1.0231  -0.0399
 MOQ  O7    O  O      0  -0.525  -4.9070  -0.3942   0.9956
 MOQ  C15   C  CH3    0  -0.645  -5.7985   0.8837  -1.2459
 MOQ  N4    N  NH1    0  -0.671  -4.2757  -2.2975  -0.0237
 MOQ  C16   C  CH1    0  -0.226  -4.2286  -3.1136   1.1748
 MOQ  C17   C  C      0   0.594  -2.8544  -3.0648   1.8678
 MOQ  O8    O  O      0  -0.486  -2.1613  -4.0525   2.0533
 MOQ  C18   C  CH1    0  -0.239  -4.7067  -4.5416   0.8883
 MOQ  C19   C  CH3    0  -0.653  -6.2053  -4.5458   0.6002
 MOQ  C20   C  CH3    0  -0.684  -3.9465  -5.2497  -0.2324
 MOQ  C33   C  CH3    0  -0.402   4.7742   0.0612   1.0656
 MOQ  O10   O  O2     0  -0.501   5.2683  -0.6751  -0.0288
 MOQ  C32   C  CH1    0   0.074   4.3769  -0.7808  -1.1161
 MOQ  C34   C  CH2    0  -0.542   5.1146  -0.3818  -2.3940
 MOQ  C35   C  CR6    0   0.168   5.6022   1.0393  -2.3303
 MOQ  C36   C  CR16   0  -0.332   6.9611   1.3381  -2.3303
 MOQ  C37   C  CR16   0  -0.243   7.4065   2.6534  -2.2653
 MOQ  C38   C  CR16   0  -0.276   6.4925   3.6951  -2.1920
 MOQ  C39   C  CR16   0  -0.249   5.1321   3.4087  -2.1821
 MOQ  C40   C  CR16   0  -0.310   4.6928   2.0948  -2.2507
 MOQ  C30   C  CH1    0  -0.310   3.7589  -2.1943  -1.1950
 MOQ  C31   C  CH3    0  -0.665   4.8083  -3.3018  -1.1935
 MOQ  C29   C  C1     0  -0.262   2.7755  -2.3636  -0.0747
 MOQ  C27   C  C      0   0.116   1.4996  -1.9455  -0.0874
 MOQ  C28   C  CH3    0  -0.801   0.8449  -1.3493  -1.2989
 MOQ  C26   C  C1     0  -0.244   0.7296  -2.0092   1.1532
 MOQ  C24   C  CH1    0  -0.120  -1.1651  -1.4734   2.6806
 MOQ  N5    N  NH1    0  -0.673  -2.5257  -1.8349   2.3065
 MOQ  C22   C  CH1    0  -0.363  -1.1964  -0.2389   3.6297
 MOQ  C23   C  CH3    0  -0.769  -2.2429   0.8039   3.2443
 MOQ  C21   C  C      0   0.579   0.2346   0.2922   3.7545
 MOQ  O9    O  O      0  -0.487   1.1718  -0.4796   3.8822
 MOQ  N1    N  NH1    0  -0.642   0.3882   1.6281   3.7151
 MOQ  C1    C  CH1    0  -0.244   1.6325   2.2974   3.3711
 MOQ  C2    C  C      0   0.433   2.8217   1.8385   4.2536
 MOQ  O1    O  O      0  -0.624   2.5809   1.7315   5.4708
 MOQ  C3    C  CH2    0  -0.404   1.8454   2.2338   1.8564
 MOQ  C4    C  CH2    0  -0.586   0.7351   2.9991   1.1295
 MOQ  C5    C  C      0   0.582   0.4918   2.5250  -0.2864
 MOQ  O2    O  O      0  -0.443   1.3499   1.9447  -0.9213
 MOQ  O3    O  OC    -1  -0.584   3.9248   1.7048   3.6947
 MOQ  N2    N  NT     0  -0.530  -0.7546   2.7787  -0.8044
 MOQ  C6    C  CH3    0  -0.565  -1.7558   3.5338  -0.0683
 MOQ  C7    C  C      0   0.154  -1.2154   2.0342  -1.9113
 MOQ  C8    C  C      0   0.565  -2.2831   1.0324  -1.5779
 MOQ  O4    O  O      0  -0.456  -2.3092   0.4798  -0.4896
 MOQ  C9    C  C1     0  -0.224  -0.6830   2.1125  -3.1315
 MOQ  C10   C  CH3    0  -0.703   0.3866   3.0459  -3.5737
 MOQ  H12   H  HCH1   0   0.268  -4.6654  -0.2237  -3.4390
 MOQ  HN3   H  HNH1   0   0.390  -3.1384   1.3326  -3.3807
 MOQ  H13   H  HCH1   0   0.256  -5.8335  -1.1675  -1.7943
 MOQ  H151  H  HCH3   0   0.220  -6.1080   1.2674  -2.2192
 MOQ  H152  H  HCH3   0   0.226  -6.6930   0.7900  -0.6313
 MOQ  H153  H  HCH3   0   0.230  -5.1516   1.6280  -0.7847
 MOQ  HN4   H  HNH1   0   0.439  -4.1156  -2.7319  -0.9351
 MOQ  H16   H  HCH1   0   0.266  -4.9309  -2.6732   1.8916
 MOQ  H18   H  HCH1   0   0.232  -4.5456  -5.1083   1.8095
 MOQ  H191  H  HCH3   0   0.217  -6.4442  -3.9623  -0.2914
 MOQ  H192  H  HCH3   0   0.229  -6.5628  -5.5630   0.4316
 MOQ  H193  H  HCH3   0   0.226  -6.7757  -4.1294   1.4328
 MOQ  H201  H  HCH3   0   0.237  -2.8678  -5.1809  -0.1070
 MOQ  H202  H  HCH3   0   0.229  -4.2113  -6.3081  -0.2436
 MOQ  H203  H  HCH3   0   0.222  -4.1986  -4.8511  -1.2158
 MOQ  H331  H  HCH3   0   0.213   3.8897  -0.3938   1.5203
 MOQ  H332  H  HCH3   0   0.209   5.5609   0.1081   1.8176
 MOQ  H333  H  HCH3   0   0.208   4.5062   1.0831   0.7813
 MOQ  H32   H  HCH1   0   0.251   3.5466  -0.0729  -0.9880
 MOQ  H341  H  HCH2   0   0.245   5.9541  -1.0566  -2.5788
 MOQ  H342  H  HCH2   0   0.241   4.4250  -0.4990  -3.2354
 MOQ  H36   H  HCR6   0   0.242   7.6830   0.5314  -2.3821
 MOQ  H37   H  HCR6   0   0.248   8.4692   2.8612  -2.2693
 MOQ  H38   H  HCR6   0   0.248   6.8351   4.7209  -2.1411
 MOQ  H39   H  HCR6   0   0.246   4.4089   4.2121  -2.1189
 MOQ  H40   H  HCR6   0   0.266   3.6278   1.8938  -2.2248
 MOQ  H30   H  HCH1   0   0.229   3.2205  -2.2352  -2.1481
 MOQ  H311  H  HCH3   0   0.221   5.3835  -3.2993  -0.2673
 MOQ  H312  H  HCH3   0   0.228   4.3330  -4.2792  -1.2849
 MOQ  H313  H  HCH3   0   0.228   5.5081  -3.2013  -2.0238
 MOQ  H281  H  HCH3   0   0.255  -0.2240  -1.5510  -1.3291
 MOQ  H282  H  HCH3   0   0.288   0.9579  -0.2651  -1.3163
 MOQ  H283  H  HCH3   0   0.218   1.2765  -1.7303  -2.2247
 MOQ  H24   H  HCH1   0   0.254  -0.7447  -2.3032   3.2481
 MOQ  HN5   H  HNH1   0   0.431  -3.1198  -1.0855   1.9736
 MOQ  H22   H  HCH1   0   0.274  -1.4694  -0.6208   4.6202
 MOQ  H231  H  HCH3   0   0.253  -3.2476   0.3918   3.3219
 MOQ  H232  H  HCH3   0   0.248  -2.2399   1.6553   3.9265
 MOQ  H233  H  HCH3   0   0.262  -2.1178   1.1696   2.2236
 MOQ  HN1   H  HNH1   0   0.396  -0.4404   2.1838   3.6064
 MOQ  H1    H  HCH1   0   0.240   1.4740   3.3481   3.6469
 MOQ  H31   H  HCH2   0   0.226   2.8195   2.6481   1.6008
 MOQ  H32A  H  HCH2   0   0.262   1.8639   1.1894   1.5398
 MOQ  H41   H  HCH2   0   0.230  -0.1990   2.9232   1.6869
 MOQ  H42   H  HCH2   0   0.272   0.9652   4.0706   1.1081
 MOQ  H61   H  HCH3   0   0.261  -1.3280   4.4512   0.3318
 MOQ  H62   H  HCH3   0   0.263  -2.5499   3.8247  -0.7533
 MOQ  H63   H  HCH3   0   0.245  -2.2027   2.9673   0.7500
 MOQ  H101  H  HCH3   0   0.237   0.5290   3.8705  -2.8785
 MOQ  H102  H  HCH3   0   0.251   1.3391   2.5223  -3.6695
 MOQ  H103  H  HCH3   0   0.237   0.1439   3.4539  -4.5561
 MOQ  H291  H  H      0   0.216   3.1712  -2.7705   0.8542
 MOQ  H261  H  H      0   0.208   1.1344  -2.6532   1.9297
 MOQ  H251  H  H      0   0.302  -0.7961  -0.6327   0.6788
 MOQ  H91   H  H      0   0.246  -1.0437   1.4088  -3.8744
 MOQ  C25   C  C1     0  -0.241  -0.3737  -1.3082   1.4139

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
 MOQ  C11  O5    deloc     1.234  0.020  1.234
 MOQ  C11  O6    deloc     1.257  0.020  1.257
 MOQ  C11  C12   single    1.553  0.020  1.553
 MOQ  C12  N3    single    1.444  0.020  1.444
 MOQ  C12  C13   single    1.550  0.020  1.550
 MOQ  C12  H12   single    0.970  0.020  1.090
 MOQ  N3   HN3   single    0.890  0.020  1.040
 MOQ  C13  C14   single    1.534  0.020  1.534
 MOQ  C13  C15   single    1.523  0.020  1.523
 MOQ  C13  H13   single    0.970  0.020  1.090
 MOQ  C14  O7    double    1.229  0.020  1.229
 MOQ  C14  N4    single    1.344  0.020  1.344
 MOQ  C15  H151  single    0.970  0.020  1.090
 MOQ  C15  H152  single    0.970  0.020  1.090
 MOQ  C15  H153  single    0.970  0.020  1.090
 MOQ  N4   HN4   single    0.860  0.020  1.020
 MOQ  C16  C17   single    1.540  0.020  1.540
 MOQ  C16  C18   single    1.533  0.020  1.533
 MOQ  C16  N4    single    1.451  0.020  1.451
 MOQ  C16  H16   single    0.970  0.020  1.090
 MOQ  C17  O8    double    1.221  0.020  1.221
 MOQ  C17  N5    single    1.347  0.020  1.347
 MOQ  C18  C19   single    1.526  0.020  1.526
 MOQ  C18  C20   single    1.528  0.020  1.528
 MOQ  C18  H18   single    0.970  0.020  1.090
 MOQ  C19  H191  single    0.970  0.020  1.090
 MOQ  C19  H192  single    0.970  0.020  1.090
 MOQ  C19  H193  single    0.970  0.020  1.090
 MOQ  C20  H201  single    0.970  0.020  1.090
 MOQ  C20  H202  single    0.970  0.020  1.090
 MOQ  C20  H203  single    0.970  0.020  1.090
 MOQ  C33  H331  single    0.970  0.020  1.090
 MOQ  C33  H332  single    0.970  0.020  1.090
 MOQ  C33  H333  single    0.970  0.020  1.090
 MOQ  O10  C33   single    1.409  0.020  1.409
 MOQ  C32  O10   single    1.410  0.020  1.410
 MOQ  C32  C34   single    1.529  0.020  1.529
 MOQ  C32  H32   single    0.970  0.020  1.090
 MOQ  C34  C35   single    1.504  0.020  1.504
 MOQ  C34  H341  single    0.970  0.020  1.090
 MOQ  C34  H342  single    0.970  0.020  1.090
 MOQ  C35  C36   aromatic  1.391  0.020  1.391
 MOQ  C35  C40   aromatic  1.395  0.020  1.395
 MOQ  C36  C37   aromatic  1.390  0.020  1.390
 MOQ  C36  H36   single    0.930  0.020  1.080
 MOQ  C37  C38   aromatic  1.388  0.020  1.388
 MOQ  C37  H37   single    0.930  0.020  1.080
 MOQ  C38  C39   aromatic  1.390  0.020  1.390
 MOQ  C38  H38   single    0.930  0.020  1.080
 MOQ  C39  C40   aromatic  1.387  0.020  1.387
 MOQ  C39  H39   single    0.930  0.020  1.080
 MOQ  C40  H40   single    0.930  0.020  1.080
 MOQ  C30  C31   single    1.526  0.020  1.526
 MOQ  C30  C32   single    1.545  0.020  1.545
 MOQ  C30  H30   single    0.970  0.020  1.090
 MOQ  C31  H311  single    0.970  0.020  1.090
 MOQ  C31  H312  single    0.970  0.020  1.090
 MOQ  C31  H313  single    0.970  0.020  1.090
 MOQ  C29  C30   single    1.500  0.020  1.500
 MOQ  C27  C28   single    1.501  0.020  1.501
 MOQ  C27  C29   double    1.343  0.020  1.343
 MOQ  C28  H281  single    0.970  0.020  1.090
 MOQ  C28  H282  single    0.970  0.020  1.090
 MOQ  C28  H283  single    0.970  0.020  1.090
 MOQ  C26  C27   single    1.462  0.020  1.462
 MOQ  C25  C26   double    1.333  0.020  1.333
 MOQ  C24  N5    single    1.457  0.020  1.457
 MOQ  C24  C25   single    1.503  0.020  1.503
 MOQ  C24  H24   single    0.970  0.020  1.090
 MOQ  N5   HN5   single    0.890  0.020  1.040
 MOQ  C22  C23   single    1.527  0.020  1.527
 MOQ  C22  C24   single    1.557  0.020  1.557
 MOQ  C22  H22   single    0.970  0.020  1.090
 MOQ  C23  H231  single    0.970  0.020  1.090
 MOQ  C23  H232  single    0.970  0.020  1.090
 MOQ  C23  H233  single    0.970  0.020  1.090
 MOQ  C21  O9    double    1.221  0.020  1.221
 MOQ  C21  C22   single    1.531  0.020  1.531
 MOQ  N1   C1    single    1.454  0.020  1.454
 MOQ  N1   C21   single    1.345  0.020  1.345
 MOQ  N1   HN1   single    0.890  0.020  1.040
 MOQ  C1   C2    single    1.550  0.020  1.550
 MOQ  C1   C3    single    1.531  0.020  1.531
 MOQ  C1   H1    single    0.970  0.020  1.090
 MOQ  C2   O1    deloc     1.245  0.020  1.245
 MOQ  C2   O3    deloc     1.244  0.020  1.244
 MOQ  C3   C4    single    1.532  0.020  1.532
 MOQ  C3   H31   single    0.970  0.020  1.090
 MOQ  C3   H32A  single    0.970  0.020  1.090
 MOQ  C4   C5    single    1.513  0.020  1.513
 MOQ  C4   H41   single    0.970  0.020  1.090
 MOQ  C4   H42   single    0.970  0.020  1.090
 MOQ  C5   O2    double    1.215  0.020  1.215
 MOQ  C5   N2    single    1.373  0.020  1.373
 MOQ  N2   C6    single    1.454  0.020  1.454
 MOQ  N2   C7    single    1.411  0.020  1.411
 MOQ  C6   H61   single    0.970  0.020  1.090
 MOQ  C6   H62   single    0.970  0.020  1.090
 MOQ  C6   H63   single    0.970  0.020  1.090
 MOQ  C7   C8    single    1.502  0.020  1.502
 MOQ  C7   C9    double    1.334  0.020  1.334
 MOQ  C8   O4    double    1.221  0.020  1.221
 MOQ  C8   N3    single    1.341  0.020  1.341
 MOQ  C9   C10   single    1.487  0.020  1.487
 MOQ  C10  H101  single    0.970  0.020  1.090
 MOQ  C10  H102  single    0.970  0.020  1.090
 MOQ  C10  H103  single    0.970  0.020  1.090
 MOQ  C29  H291  single    0.930  0.020  1.080
 MOQ  C26  H261  single    0.930  0.020  1.080
 MOQ  C25  H251  single    0.930  0.020  1.080
 MOQ  C9   H91   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
 MOQ  C12   C11  O6    115.36  3.000
 MOQ  C12   C11  O5    117.51  3.000
 MOQ  O6    C11  O5    126.95  3.000
 MOQ  H12   C12  C13   102.75  3.000
 MOQ  H12   C12  N3    103.78  3.000
 MOQ  C13   C12  N3    115.08  3.000
 MOQ  H12   C12  C11   103.48  3.000
 MOQ  C13   C12  C11   117.27  3.000
 MOQ  N3    C12  C11   112.20  3.000
 MOQ  HN3   N3   C8    117.84  3.000
 MOQ  C8    N3   C12   122.86  3.000
 MOQ  HN3   N3   C12   116.37  3.000
 MOQ  H13   C13  C15   107.24  3.000
 MOQ  H13   C13  C14   104.19  3.000
 MOQ  C15   C13  C14   110.25  3.000
 MOQ  H13   C13  C12   103.89  3.000
 MOQ  C15   C13  C12   109.82  3.000
 MOQ  C14   C13  C12   120.38  3.000
 MOQ  N4    C14  O7    121.86  3.000
 MOQ  N4    C14  C13   116.22  3.000
 MOQ  O7    C14  C13   121.47  3.000
 MOQ  H153  C15  H152  107.92  3.000
 MOQ  H153  C15  H151  107.82  3.000
 MOQ  H152  C15  H151  107.50  3.000
 MOQ  H153  C15  C13   111.86  3.000
 MOQ  H152  C15  C13   111.43  3.000
 MOQ  H151  C15  C13   110.13  3.000
 MOQ  HN4   N4   C16   119.51  3.000
 MOQ  C16   N4   C14   123.61  3.000
 MOQ  HN4   N4   C14   116.22  3.000
 MOQ  H16   C16  C18   107.26  3.000
 MOQ  H16   C16  C17   105.36  3.000
 MOQ  C18   C16  C17   113.08  3.000
 MOQ  H16   C16  N4    107.07  3.000
 MOQ  C18   C16  N4    111.07  3.000
 MOQ  C17   C16  N4    112.52  3.000
 MOQ  N5    C17  O8    123.43  3.000
 MOQ  N5    C17  C16   113.17  3.000
 MOQ  O8    C17  C16   123.33  3.000
 MOQ  H18   C18  C20   107.72  3.000
 MOQ  H18   C18  C19   107.60  3.000
 MOQ  C20   C18  C19   110.42  3.000
 MOQ  H18   C18  C16   106.22  3.000
 MOQ  C20   C18  C16   114.43  3.000
 MOQ  C19   C18  C16   110.13  3.000
 MOQ  H193  C19  H192  107.59  3.000
 MOQ  H193  C19  H191  107.73  3.000
 MOQ  H192  C19  H191  107.47  3.000
 MOQ  H193  C19  C18   111.60  3.000
 MOQ  H192  C19  C18   110.69  3.000
 MOQ  H191  C19  C18   111.56  3.000
 MOQ  H203  C20  H202  106.81  3.000
 MOQ  H203  C20  H201  108.05  3.000
 MOQ  H202  C20  H201  107.64  3.000
 MOQ  H203  C20  C18   112.14  3.000
 MOQ  H202  C20  C18   109.65  3.000
 MOQ  H201  C20  C18   112.29  3.000
 MOQ  H333  C33  H332  108.42  3.000
 MOQ  H333  C33  H331  107.37  3.000
 MOQ  H332  C33  H331  108.36  3.000
 MOQ  H333  C33  O10   111.86  3.000
 MOQ  H332  C33  O10   107.79  3.000
 MOQ  H331  C33  O10   112.91  3.000
 MOQ  C32   O10  C33   114.62  3.000
 MOQ  H32   C32  C30   107.05  3.000
 MOQ  C30   C32  C34   112.91  3.000
 MOQ  H32   C32  C34   107.10  3.000
 MOQ  C30   C32  O10   111.16  3.000
 MOQ  H32   C32  O10   109.85  3.000
 MOQ  C34   C32  O10   108.66  3.000
 MOQ  H342  C34  H341  106.74  3.000
 MOQ  H342  C34  C35   109.76  3.000
 MOQ  H341  C34  C35   109.98  3.000
 MOQ  H342  C34  C32   108.10  3.000
 MOQ  H341  C34  C32   110.54  3.000
 MOQ  C35   C34  C32   111.58  3.000
 MOQ  C40   C35  C36   118.30  3.000
 MOQ  C40   C35  C34   120.39  3.000
 MOQ  C36   C35  C34   121.31  3.000
 MOQ  H36   C36  C37   119.54  3.000
 MOQ  H36   C36  C35   119.39  3.000
 MOQ  C37   C36  C35   121.07  3.000
 MOQ  H37   C37  C38   120.16  3.000
 MOQ  H37   C37  C36   119.73  3.000
 MOQ  C38   C37  C36   120.11  3.000
 MOQ  H38   C38  C39   120.30  3.000
 MOQ  H38   C38  C37   120.35  3.000
 MOQ  C39   C38  C37   119.35  3.000
 MOQ  H39   C39  C40   119.61  3.000
 MOQ  H39   C39  C38   120.07  3.000
 MOQ  C40   C39  C38   120.31  3.000
 MOQ  H40   C40  C39   119.05  3.000
 MOQ  H40   C40  C35   120.09  3.000
 MOQ  C39   C40  C35   120.85  3.000
 MOQ  H30   C30  C29   108.86  3.000
 MOQ  C29   C30  C31   111.61  3.000
 MOQ  H30   C30  C31   108.17  3.000
 MOQ  C29   C30  C32   109.11  3.000
 MOQ  H30   C30  C32   105.98  3.000
 MOQ  C31   C30  C32   112.89  3.000
 MOQ  H313  C31  H312  107.37  3.000
 MOQ  H313  C31  H311  107.95  3.000
 MOQ  H312  C31  H311  107.64  3.000
 MOQ  H313  C31  C30   111.95  3.000
 MOQ  H312  C31  C30   110.52  3.000
 MOQ  H311  C31  C30   111.22  3.000
 MOQ  H291  C29  C27   118.03  3.000
 MOQ  H291  C29  C30   116.17  3.000
 MOQ  C27   C29  C30   125.50  3.000
 MOQ  C26   C27  C28   118.21  3.000
 MOQ  C26   C27  C29   118.62  3.000
 MOQ  C28   C27  C29   123.09  3.000
 MOQ  H283  C28  H282  107.03  3.000
 MOQ  H283  C28  H281  107.49  3.000
 MOQ  H282  C28  H281  106.60  3.000
 MOQ  H283  C28  C27   111.97  3.000
 MOQ  H282  C28  C27   111.28  3.000
 MOQ  H281  C28  C27   112.17  3.000
 MOQ  H261  C26  C25   118.70  3.000
 MOQ  H261  C26  C27   115.84  3.000
 MOQ  C25   C26  C27   125.40  3.000
 MOQ  H24   C24  C22   107.10  3.000
 MOQ  C22   C24  N5    109.54  3.000
 MOQ  H24   C24  N5    107.77  3.000
 MOQ  C22   C24  C25   115.92  3.000
 MOQ  H24   C24  C25   108.64  3.000
 MOQ  N5    C24  C25   107.62  3.000
 MOQ  HN5   N5   C24   116.67  3.000
 MOQ  HN5   N5   C17   115.19  3.000
 MOQ  C24   N5   C17   122.57  3.000
 MOQ  H22   C22  C21   106.25  3.000
 MOQ  C21   C22  C23   115.09  3.000
 MOQ  H22   C22  C23   107.17  3.000
 MOQ  C21   C22  C24   107.80  3.000
 MOQ  H22   C22  C24   106.23  3.000
 MOQ  C23   C22  C24   113.66  3.000
 MOQ  H233  C23  H232  108.84  3.000
 MOQ  H233  C23  H231  107.41  3.000
 MOQ  H232  C23  H231  104.68  3.000
 MOQ  H233  C23  C22   112.73  3.000
 MOQ  H232  C23  C22   111.92  3.000
 MOQ  H231  C23  C22   110.85  3.000
 MOQ  N1    C21  O9    122.91  3.000
 MOQ  N1    C21  C22   116.66  3.000
 MOQ  O9    C21  C22   120.43  3.000
 MOQ  HN1   N1   C1    115.21  3.000
 MOQ  HN1   N1   C21   117.31  3.000
 MOQ  C1    N1   C21   124.17  3.000
 MOQ  H1    C1   C3    107.96  3.000
 MOQ  H1    C1   C2    104.54  3.000
 MOQ  C3    C1   C2    116.37  3.000
 MOQ  H1    C1   N1    104.93  3.000
 MOQ  C3    C1   N1    109.51  3.000
 MOQ  C2    C1   N1    112.67  3.000
 MOQ  O3    C2   O1    126.97  3.000
 MOQ  O3    C2   C1    117.15  3.000
 MOQ  O1    C2   C1    115.68  3.000
 MOQ  H32A  C3   H31   106.31  3.000
 MOQ  H32A  C3   C4    110.65  3.000
 MOQ  H31   C3   C4    110.30  3.000
 MOQ  H32A  C3   C1    109.21  3.000
 MOQ  H31   C3   C1    109.92  3.000
 MOQ  C4    C3   C1    110.36  3.000
 MOQ  H42   C4   H41   104.94  3.000
 MOQ  H42   C4   C5    108.78  3.000
 MOQ  H41   C4   C5    108.59  3.000
 MOQ  H42   C4   C3    110.21  3.000
 MOQ  H41   C4   C3    110.09  3.000
 MOQ  C5    C4   C3    113.83  3.000
 MOQ  N2    C5   O2    122.15  3.000
 MOQ  N2    C5   C4    116.17  3.000
 MOQ  O2    C5   C4    121.68  3.000
 MOQ  C7    N2   C6    116.50  3.000
 MOQ  C7    N2   C5    119.65  3.000
 MOQ  C6    N2   C5    121.99  3.000
 MOQ  H63   C6   H62   108.18  3.000
 MOQ  H63   C6   H61   108.85  3.000
 MOQ  H62   C6   H61   107.03  3.000
 MOQ  H63   C6   N2    113.08  3.000
 MOQ  H62   C6   N2    108.81  3.000
 MOQ  H61   C6   N2    110.68  3.000
 MOQ  C9    C7   C8    121.75  3.000
 MOQ  C9    C7   N2    123.80  3.000
 MOQ  C8    C7   N2    114.20  3.000
 MOQ  O4    C8   C7    121.01  3.000
 MOQ  O4    C8   N3    122.59  3.000
 MOQ  C7    C8   N3    116.37  3.000
 MOQ  H91   C9   C10   116.28  3.000
 MOQ  H91   C9   C7    117.11  3.000
 MOQ  C10   C9   C7    126.59  3.000
 MOQ  H103  C10  H102  107.13  3.000
 MOQ  H103  C10  H101  108.73  3.000
 MOQ  H102  C10  H101  107.80  3.000
 MOQ  H103  C10  C9    110.03  3.000
 MOQ  H102  C10  C9    110.66  3.000
 MOQ  H101  C10  C9    112.33  3.000
 MOQ  H251  C25  C24   115.78  3.000
 MOQ  H251  C25  C26   121.17  3.000
 MOQ  C24   C25  C26   122.89  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
 MOQ  CONST_01  C38   C37  C36  C35     0.00   0.0  0
 MOQ  CONST_02  C38   C39  C40  C35     0.00   0.0  0
 MOQ  CONST_03  C39   C40  C35  C36     0.00   0.0  0
 MOQ  CONST_04  C39   C38  C37  C36     0.00   0.0  0
 MOQ  CONST_05  C40   C35  C36  C37     0.00   0.0  0
 MOQ  CONST_06  C40   C39  C38  C37     0.00   0.0  0
 MOQ  CONST_13  C37   C36  C35  C34   180.00   0.0  0
 MOQ  CONST_14  C39   C40  C35  C34   180.00   0.0  0
 MOQ  CONST_16  C16   N4   C14  O7      0.00   0.0  0
 MOQ  CONST_19  C6    N2   C5   C4      0.00   0.0  0
 MOQ  CONST_21  H37   C37  C36  C35   180.00   0.0  0
 MOQ  CONST_22  H39   C39  C40  C35   180.00   0.0  0
 MOQ  CONST_23  H40   C40  C35  C36   180.00   0.0  0
 MOQ  CONST_24  H38   C38  C37  C36   180.00   0.0  0
 MOQ  CONST_25  H36   C36  C37  C38   180.00   0.0  0
 MOQ  CONST_26  HN4   N4   C14  C13     0.00   0.0  0
 MOQ  CONST_27  HN5   N5   C17  C16     0.00   0.0  0
 MOQ  CONST_28  HN1   N1   C21  C22     0.00   0.0  0
 MOQ  CONST_29  HN3   N3   C8   C7      0.00   0.0  0
 MOQ  CONST_30  C6    N2   C5   O2    180.00   0.0  0
 MOQ  Var_01    C5    C4   C3   C1   -154.82  30.0  1
 MOQ  Var_02    N2    C5   C4   C3    156.14  30.0  1
 MOQ  Var_03    C8    C7   N2   C5    107.28  30.0  1
 MOQ  Var_04    C10   C9   C7   N2     -5.23   0.0  2
 MOQ  Var_05    C36   C35  C34  C32   115.05  30.0  2
 MOQ  Var_06    H61   C6   N2   C5     48.40  30.0  3
 MOQ  Var_07    C24   C25  C26  C27   176.52   0.0  2
 MOQ  Var_08    H191  C19  C18  C16    62.49  30.0  3
 MOQ  Var_09    H201  C20  C18  C16    49.55  30.0  3
 MOQ  Var_10    H101  C10  C9   C7    -15.85  30.0  3
 MOQ  Var_11    C28   C27  C29  C30     5.72   0.0  2
 MOQ  Var_12    C25   C26  C27  C29   159.67  30.0  1
 MOQ  Var_13    H331  C33  O10  C32    62.71  30.0  3
 MOQ  Var_14    H281  C28  C27  C29   149.71  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
 MOQ  chir_01  C12  C11  N3   C13  positiv
 MOQ  chir_02  C13  C12  C14  C15  negativ
 MOQ  chir_03  C16  N4   C17  C18  positiv
 MOQ  chir_04  C32  O10  C34  C30  negativ
 MOQ  chir_05  C30  C29  C32  C31  negativ
 MOQ  chir_06  C24  N5   C25  C22  negativ
 MOQ  chir_07  C22  C23  C24  C21  negativ
 MOQ  chir_08  C1   N1   C3   C2   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
 MOQ  plan-1   C34   0.020
 MOQ  plan-1   C35   0.020
 MOQ  plan-1   C36   0.020
 MOQ  plan-1   C37   0.020
 MOQ  plan-1   C38   0.020
 MOQ  plan-1   C39   0.020
 MOQ  plan-1   C40   0.020
 MOQ  plan-1   H36   0.020
 MOQ  plan-1   H37   0.020
 MOQ  plan-1   H38   0.020
 MOQ  plan-1   H39   0.020
 MOQ  plan-1   H40   0.020
 MOQ  plan-2   C11   0.020
 MOQ  plan-2   O5    0.020
 MOQ  plan-2   O6    0.020
 MOQ  plan-2   C12   0.020
 MOQ  plan-3   C1    0.020
 MOQ  plan-3   C2    0.020
 MOQ  plan-3   O1    0.020
 MOQ  plan-3   O3    0.020
 MOQ  plan-4   C30   0.020
 MOQ  plan-4   C29   0.020
 MOQ  plan-4   C27   0.020
 MOQ  plan-4   C28   0.020
 MOQ  plan-4   C26   0.020
 MOQ  plan-4   H291  0.020
 MOQ  plan-5   C27   0.020
 MOQ  plan-5   C26   0.020
 MOQ  plan-5   C24   0.020
 MOQ  plan-5   H261  0.020
 MOQ  plan-5   H251  0.020
 MOQ  plan-5   C25   0.020
 MOQ  plan-6   C13   0.020
 MOQ  plan-6   C14   0.020
 MOQ  plan-6   O7    0.020
 MOQ  plan-6   N4    0.020
 MOQ  plan-6   C16   0.020
 MOQ  plan-6   HN4   0.020
 MOQ  plan-7   C16   0.020
 MOQ  plan-7   C17   0.020
 MOQ  plan-7   O8    0.020
 MOQ  plan-7   C24   0.020
 MOQ  plan-7   N5    0.020
 MOQ  plan-7   HN5   0.020
 MOQ  plan-8   C22   0.020
 MOQ  plan-8   C21   0.020
 MOQ  plan-8   O9    0.020
 MOQ  plan-8   N1    0.020
 MOQ  plan-8   C1    0.020
 MOQ  plan-8   HN1   0.020
 MOQ  plan-9   C4    0.020
 MOQ  plan-9   C5    0.020
 MOQ  plan-9   O2    0.020
 MOQ  plan-9   N2    0.020
 MOQ  plan-9   C6    0.020
 MOQ  plan-9   C7    0.020
 MOQ  plan-10  C12   0.020
 MOQ  plan-10  N3    0.020
 MOQ  plan-10  N2    0.020
 MOQ  plan-10  C7    0.020
 MOQ  plan-10  C8    0.020
 MOQ  plan-10  O4    0.020
 MOQ  plan-10  C9    0.020
 MOQ  plan-10  C10   0.020
 MOQ  plan-10  HN3   0.020
 MOQ  plan-10  H91   0.020

