# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Tue Aug  4 20:36:57 2020
#   Inital geometry file: a 316 line input string
#   Ligand name: (2S,5R,8S,11R,12S,15S,18S,19S,21Z)-18-[(3R,5S,6S)-6-methoxy-3,5-dimethyl-7-phenylheptyl]-1,2,5,12,15,19-hexamethyl-8-(2-methylpropyl)-3,6,9,13,16,20,25-heptaoxo-1,4,7,10,14,17,21-heptaazacyclopentacos-21-ene-11,22-dicarboxylic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CO[C@@H](Cc1ccccc1)[C@@H](C)C[C@H](C)CC[C@@H]2NC(=O)[C@H](C)NC(=O)[C@@H](C)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](C)NC(=O)[C@H](C)N(C)C(=O)CCC(=NC(=O)[C@H]2C)C(O)=O)C(O)=O
#
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
 DLQ  DLQ  '(2S,5R,8S,11R,12S,15S,18S,19S,21Z)-18-[(3R,5S,6S)-6-methoxy-3,5-dimethyl-7-phenylheptyl]-1,2,5,12,15,19-hexamethyl-8-(2-methylpropyl)-3,6,9,13,16,20,25-heptaoxo-1,4,7,10,14,17,21-heptaazacyclopentacos-21-ene-11,22-dicarboxylic acid'  ligand  134  65  .  2021-08-08  2021-08-08  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_DLQ
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
 DLQ  N1    N  NH1    0  -0.651  -11.5445  59.4415  25.8681
 DLQ  C1    C  CH1    0  -0.173  -10.7572  59.0178  27.0002
 DLQ  C2    C  C      0   0.548  -11.4731  58.0647  27.9599
 DLQ  O1    O  O      0  -0.501  -10.9023  57.7092  28.9823
 DLQ  C3    C  CH3    0  -0.700   -9.4648  58.3721  26.5098
 DLQ  N2    N  NH1    0  -0.686  -12.6987  57.6412  27.6209
 DLQ  C4    C  CH1    0  -0.189  -13.4645  56.7574  28.4691
 DLQ  C5    C  CH2    0  -0.451  -14.9618  56.9733  28.2381
 DLQ  C6    C  CH1    0  -0.237  -15.4504  58.3888  28.5533
 DLQ  C7    C  CH3    0  -0.652  -16.9018  58.5411  28.1114
 DLQ  C8    C  CH3    0  -0.659  -15.3000  58.7323  30.0319
 DLQ  C9    C  C      0   0.549  -13.1243  55.2775  28.2761
 DLQ  O2    O  O      0  -0.523  -13.4839  54.4618  29.1197
 DLQ  N3    N  NH1    0  -0.605  -12.4508  54.9771  27.1702
 DLQ  C10   C  C      0   0.594  -10.5739  54.3242  24.8979
 DLQ  O3    O  O      0  -0.496  -10.8760  55.5104  24.7931
 DLQ  C11   C  C      0   0.482  -13.1246  53.0460  25.7561
 DLQ  O4    O  OC    -1  -0.604  -12.6829  52.1177  25.0357
 DLQ  O5    O  O      0  -0.551  -14.2746  53.4918  25.7923
 DLQ  C12   C  CH1    0  -0.231  -12.0927  53.6464  26.7584
 DLQ  C13   C  CH1    0  -0.377  -10.6464  53.6045  26.2302
 DLQ  C14   C  CH3    0  -0.652   -9.6464  54.1972  27.2196
 DLQ  N4    N  NH1    0  -0.633  -10.1702  53.5844  23.8533
 DLQ  C15   C  CH1    0  -0.212  -10.1913  54.0344  22.4828
 DLQ  C16   C  C      0   0.551  -11.0664  53.1397  21.5977
 DLQ  O6    O  O      0  -0.512  -10.9256  53.1763  20.3804
 DLQ  C17   C  CH3    0  -0.648   -8.7845  54.1821  21.9180
 DLQ  C18   C  CH3    0  -0.682  -15.3690  51.3058  20.9190
 DLQ  C19   C  CH3    0  -0.669  -12.3451  47.0936  22.0312
 DLQ  C20   C  CH3    0  -0.659   -9.1512  47.0788  24.7409
 DLQ  C22   C  C      0   0.490  -14.3470  53.5685  21.2026
 DLQ  C23   C  CH1    0  -0.326  -14.3512  52.1318  21.7001
 DLQ  C24   C  CH1    0  -0.072  -12.9284  51.5401  21.5556
 DLQ  C25   C  CH2    0  -0.435  -12.8484  50.1151  22.1056
 DLQ  C26   C  CH2    0  -0.400  -11.4829  49.4684  21.9096
 DLQ  C27   C  CH1    0  -0.225  -11.3370  48.1006  22.5788
 DLQ  C28   C  CH2    0  -0.426   -9.9066  47.5819  22.4045
 DLQ  C29   C  CH1    0  -0.259   -9.4955  46.4733  23.3828
 DLQ  C30   C  CH1    0   0.103   -8.3287  45.6589  22.7997
 DLQ  C31   C  CH2    0  -0.541   -8.7932  44.7126  21.6867
 DLQ  C32   C  CR6    0   0.149   -7.6370  44.0330  21.0115
 DLQ  C33   C  CR16   0  -0.309   -6.9708  44.6578  19.9585
 DLQ  C34   C  CR16   0  -0.241   -5.8727  44.0624  19.3528
 DLQ  C35   C  CR16   0  -0.274   -5.4206  42.8252  19.7941
 DLQ  C36   C  CR16   0  -0.244   -6.0763  42.1923  20.8421
 DLQ  C37   C  CR16   0  -0.303   -7.1732  42.7937  21.4456
 DLQ  O7    O  O      0  -0.468  -14.3899  53.8424  20.0170
 DLQ  O8    O  O2     0  -0.498   -7.7017  44.8684  23.7902
 DLQ  N5    N  NH1    0  -0.663  -11.9591  52.3759  22.2307
 DLQ  N6    N  N      0  -0.363  -14.0367  54.5193  22.1454
 DLQ  C38   C  C      0   0.107  -14.8421  55.1489  22.8842
 DLQ  C39   C  C      0   0.395  -16.3644  54.9398  22.7759
 DLQ  O9    O  OC    -1  -0.562  -16.7236  54.0139  22.0283
 DLQ  C40   C  CH2    0  -0.502  -14.3322  56.1776  23.8438
 DLQ  C41   C  CH2    0  -0.586  -14.3287  57.5502  23.1713
 DLQ  C42   C  C      0   0.597  -14.0016  58.6567  24.1454
 DLQ  O10   O  O      0  -0.490  -14.3633  58.5945  25.3165
 DLQ  O11   O  O      0  -0.565  -17.0739  55.7163  23.4331
 DLQ  N7    N  NT     0  -0.481  -13.2997  59.7207  23.6974
 DLQ  C43   C  CH1    0  -0.227  -13.0952  60.8430  24.6089
 DLQ  C44   C  C      0   0.569  -12.4650  60.4235  25.9388
 DLQ  O12   O  O      0  -0.476  -12.7166  61.0120  26.9759
 DLQ  C45   C  CH3    0  -0.650  -14.3499  61.6818  24.8011
 DLQ  C46   C  CH3    0  -0.546  -13.0121  59.9233  22.2835
 DLQ  HN1   H  HNH1   0   0.399  -11.3515  59.0175  24.9742
 DLQ  H1    H  HCH1   0   0.275  -10.5009  59.8981  27.5958
 DLQ  H31   H  HCH3   0   0.251   -8.9053  59.0761  25.8945
 DLQ  H32   H  HCH3   0   0.251   -8.8392  58.0872  27.3523
 DLQ  H33A  H  HCH3   0   0.249   -9.6705  57.4781  25.9198
 DLQ  HN2   H  HNH1   0   0.443  -13.1554  58.0072  26.7924
 DLQ  H4    H  HCH1   0   0.262  -13.2257  56.9814  29.5111
 DLQ  H51   H  HCH2   0   0.237  -15.5079  56.2561  28.8567
 DLQ  H52   H  HCH2   0   0.252  -15.1944  56.7302  27.1967
 DLQ  H6    H  HCH1   0   0.236  -14.8546  59.1004  27.9744
 DLQ  H71   H  HCH3   0   0.222  -17.2670  59.5525  28.2999
 DLQ  H72   H  HCH3   0   0.226  -17.0099  58.3430  27.0438
 DLQ  H73   H  HCH3   0   0.209  -17.5552  57.8493  28.6491
 DLQ  H81   H  HCH3   0   0.225  -14.2632  58.6838  30.3695
 DLQ  H82   H  HCH3   0   0.227  -15.6548  59.7446  30.2317
 DLQ  H83   H  HCH3   0   0.212  -15.8826  58.0495  30.6557
 DLQ  HN3   H  HNH1   0   0.398  -12.2323  55.7179  26.5205
 DLQ  H12   H  HCH1   0   0.263  -12.1184  53.0114  27.6496
 DLQ  H13   H  HCH1   0   0.259  -10.3981  52.5523  26.0850
 DLQ  H141  H  HCH3   0   0.234   -9.6850  53.6496  28.1623
 DLQ  H142  H  HCH3   0   0.235   -8.6274  54.1193  26.8376
 DLQ  H143  H  HCH3   0   0.236   -9.8488  55.2459  27.4337
 DLQ  HN4   H  HNH1   0   0.395   -9.9189  52.6244  24.0284
 DLQ  H15   H  HCH1   0   0.286  -10.6783  55.0127  22.4850
 DLQ  H171  H  HCH3   0   0.237   -8.8072  54.5688  20.9018
 DLQ  H172  H  HCH3   0   0.238   -8.2141  54.8779  22.5323
 DLQ  H173  H  HCH3   0   0.227   -8.2559  53.2277  21.9076
 DLQ  H181  H  HCH3   0   0.218  -15.0130  51.0825  19.9121
 DLQ  H182  H  HCH3   0   0.229  -15.5704  50.3583  21.4167
 DLQ  H183  H  HCH3   0   0.251  -16.3149  51.8354  20.8358
 DLQ  H193  H  HCH3   0   0.212  -12.2764  47.0391  20.9414
 DLQ  H201  H  HCH3   0   0.213   -8.2728  47.7257  24.6741
 DLQ  H202  H  HCH3   0   0.230   -9.9770  47.6885  25.1108
 DLQ  H203  H  HCH3   0   0.230   -8.9525  46.3155  25.4920
 DLQ  H211  H  HCH3   0   0.207   -5.7251  45.1664  23.2104
 DLQ  H212  H  HCH3   0   0.204   -6.2983  46.2385  24.5022
 DLQ  H213  H  HCH3   0   0.226   -6.0041  44.5265  24.8368
 DLQ  H23   H  HCH1   0   0.250  -14.6007  52.1350  22.7651
 DLQ  H24   H  HCH1   0   0.237  -12.6723  51.5243  20.4935
 DLQ  H251  H  HCH2   0   0.235  -13.6120  49.5095  21.6154
 DLQ  H252  H  HCH2   0   0.220  -13.0989  50.1379  23.1715
 DLQ  H261  H  HCH2   0   0.218  -10.7096  50.1300  22.3101
 DLQ  H262  H  HCH2   0   0.204  -11.2747  49.3660  20.8374
 DLQ  H27   H  HCH1   0   0.212  -11.5339  48.2382  23.6494
 DLQ  H281  H  HCH2   0   0.221   -9.1993  48.4114  22.5218
 DLQ  H282  H  HCH2   0   0.221   -9.7956  47.2513  21.3657
 DLQ  H29   H  HCH1   0   0.218  -10.3386  45.7840  23.5249
 DLQ  H30   H  HCH1   0   0.208   -7.6027  46.3666  22.3707
 DLQ  H311  H  HCH2   0   0.248   -9.3743  45.2693  20.9493
 DLQ  H312  H  HCH2   0   0.245   -9.4700  43.9738  22.1251
 DLQ  H33   H  HCR6   0   0.243   -7.3165  45.6240  19.6076
 DLQ  H34   H  HCR6   0   0.250   -5.3715  44.5641  18.5347
 DLQ  H35   H  HCR6   0   0.250   -4.5674  42.3555  19.3216
 DLQ  H36   H  HCR6   0   0.250   -5.7342  41.2259  21.1905
 DLQ  H37   H  HCR6   0   0.239   -7.6792  42.2891  22.2597
 DLQ  HN5   H  HNH1   0   0.441  -12.0842  52.4462  23.2426
 DLQ  H401  H  HCH2   0   0.271  -13.3203  55.9148  24.1472
 DLQ  H402  H  HCH2   0   0.264  -14.9626  56.1907  24.7287
 DLQ  H411  H  HCH2   0   0.266  -13.6417  57.5360  22.3253
 DLQ  H412  H  HCH2   0   0.284  -15.3192  57.7732  22.7596
 DLQ  H43   H  HCH1   0   0.295  -12.3384  61.4751  24.1342
 DLQ  H451  H  HCH3   0   0.242  -15.1284  61.1299  25.3236
 DLQ  H452  H  HCH3   0   0.239  -14.1261  62.5832  25.3679
 DLQ  H453  H  HCH3   0   0.238  -14.7340  61.9908  23.8290
 DLQ  H461  H  HCH3   0   0.257  -13.9080  59.8469  21.6682
 DLQ  H462  H  HCH3   0   0.269  -12.6068  60.9218  22.1473
 DLQ  H463  H  HCH3   0   0.258  -12.2714  59.2145  21.9139
 DLQ  H191  H  HCH3   0   0.228  -12.1660  46.0891  22.4186
 DLQ  C21   C  CH3    0  -0.403   -6.3771  45.2266  24.0888
 DLQ  H192  H  HCH3   0   0.230  -13.3715  47.3552  22.2879

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
 DLQ  N1   C1    single    1.443  0.020  1.443
 DLQ  N1   C44   single    1.348  0.020  1.348
 DLQ  N1   HN1   single    0.860  0.020  1.020
 DLQ  C1   C2    single    1.530  0.020  1.530
 DLQ  C1   C3    single    1.526  0.020  1.526
 DLQ  C1   H1    single    0.970  0.020  1.090
 DLQ  C2   O1    double    1.224  0.020  1.224
 DLQ  C2   N2    single    1.340  0.020  1.340
 DLQ  C3   H31   single    0.970  0.020  1.090
 DLQ  C3   H32   single    0.970  0.020  1.090
 DLQ  C3   H33A  single    0.970  0.020  1.090
 DLQ  N2   C4    single    1.445  0.020  1.445
 DLQ  N2   HN2   single    0.860  0.020  1.020
 DLQ  C4   C5    single    1.530  0.020  1.530
 DLQ  C4   C9    single    1.531  0.020  1.531
 DLQ  C4   H4    single    0.970  0.020  1.090
 DLQ  C5   C6    single    1.530  0.020  1.530
 DLQ  C5   H51   single    0.970  0.020  1.090
 DLQ  C5   H52   single    0.970  0.020  1.090
 DLQ  C6   C7    single    1.525  0.020  1.525
 DLQ  C6   C8    single    1.525  0.020  1.525
 DLQ  C6   H6    single    0.970  0.020  1.090
 DLQ  C7   H71   single    0.970  0.020  1.090
 DLQ  C7   H72   single    0.970  0.020  1.090
 DLQ  C7   H73   single    0.970  0.020  1.090
 DLQ  C8   H81   single    0.970  0.020  1.090
 DLQ  C8   H82   single    0.970  0.020  1.090
 DLQ  C8   H83   single    0.970  0.020  1.090
 DLQ  C9   O2    double    1.227  0.020  1.227
 DLQ  C9   N3    single    1.329  0.020  1.329
 DLQ  N3   C12   single    1.438  0.020  1.438
 DLQ  N3   HN3   single    0.860  0.020  1.020
 DLQ  C10  O3    double    1.229  0.020  1.229
 DLQ  C10  C13   single    1.516  0.020  1.516
 DLQ  C10  N4    single    1.342  0.020  1.342
 DLQ  C11  O4    deloc     1.255  0.020  1.255
 DLQ  C11  O5    deloc     1.234  0.020  1.234
 DLQ  C11  C12   single    1.559  0.020  1.559
 DLQ  C12  C13   single    1.540  0.020  1.540
 DLQ  C12  H12   single    0.970  0.020  1.090
 DLQ  C13  C14   single    1.526  0.020  1.526
 DLQ  C13  H13   single    0.970  0.020  1.090
 DLQ  C14  H141  single    0.970  0.020  1.090
 DLQ  C14  H142  single    0.970  0.020  1.090
 DLQ  C14  H143  single    0.970  0.020  1.090
 DLQ  N4   C15   single    1.443  0.020  1.443
 DLQ  N4   HN4   single    0.860  0.020  1.020
 DLQ  C15  C16   single    1.533  0.020  1.533
 DLQ  C15  C17   single    1.523  0.020  1.523
 DLQ  C15  H15   single    0.970  0.020  1.090
 DLQ  C16  O6    double    1.226  0.020  1.226
 DLQ  C16  N5    single    1.335  0.020  1.335
 DLQ  C17  H171  single    0.970  0.020  1.090
 DLQ  C17  H172  single    0.970  0.020  1.090
 DLQ  C17  H173  single    0.970  0.020  1.090
 DLQ  C18  C23   single    1.526  0.020  1.526
 DLQ  C18  H181  single    0.970  0.020  1.090
 DLQ  C18  H182  single    0.970  0.020  1.090
 DLQ  C18  H183  single    0.970  0.020  1.090
 DLQ  C19  C27   single    1.527  0.020  1.527
 DLQ  C19  H191  single    0.970  0.020  1.090
 DLQ  C19  H192  single    0.970  0.020  1.090
 DLQ  C19  H193  single    0.970  0.020  1.090
 DLQ  C20  C29   single    1.526  0.020  1.526
 DLQ  C20  H201  single    0.970  0.020  1.090
 DLQ  C20  H202  single    0.970  0.020  1.090
 DLQ  C20  H203  single    0.970  0.020  1.090
 DLQ  C21  O8    single    1.404  0.020  1.404
 DLQ  C21  H211  single    0.970  0.020  1.090
 DLQ  C21  H212  single    0.970  0.020  1.090
 DLQ  C21  H213  single    0.970  0.020  1.090
 DLQ  C22  C23   single    1.520  0.020  1.520
 DLQ  C22  O7    double    1.218  0.020  1.218
 DLQ  C22  N6    single    1.374  0.020  1.374
 DLQ  C23  C24   single    1.548  0.020  1.548
 DLQ  C23  H23   single    0.970  0.020  1.090
 DLQ  C24  C25   single    1.530  0.020  1.530
 DLQ  C24  N5    single    1.447  0.020  1.447
 DLQ  C24  H24   single    0.970  0.020  1.090
 DLQ  C25  C26   single    1.523  0.020  1.523
 DLQ  C25  H251  single    0.970  0.020  1.090
 DLQ  C25  H252  single    0.970  0.020  1.090
 DLQ  C26  C27   single    1.530  0.020  1.530
 DLQ  C26  H261  single    0.970  0.020  1.090
 DLQ  C26  H262  single    0.970  0.020  1.090
 DLQ  C27  C28   single    1.531  0.020  1.531
 DLQ  C27  H27   single    0.970  0.020  1.090
 DLQ  C28  C29   single    1.535  0.020  1.535
 DLQ  C28  H281  single    0.970  0.020  1.090
 DLQ  C28  H282  single    0.970  0.020  1.090
 DLQ  C29  C30   single    1.538  0.020  1.538
 DLQ  C29  H29   single    0.970  0.020  1.090
 DLQ  C30  C31   single    1.533  0.020  1.533
 DLQ  C30  O8    single    1.414  0.020  1.414
 DLQ  C30  H30   single    0.970  0.020  1.090
 DLQ  C31  C32   single    1.502  0.020  1.502
 DLQ  C31  H311  single    0.970  0.020  1.090
 DLQ  C31  H312  single    0.970  0.020  1.090
 DLQ  C32  C33   aromatic  1.394  0.020  1.394
 DLQ  C32  C37   aromatic  1.393  0.020  1.393
 DLQ  C33  C34   aromatic  1.388  0.020  1.388
 DLQ  C33  H33   single    0.930  0.020  1.080
 DLQ  C34  C35   aromatic  1.389  0.020  1.389
 DLQ  C34  H34   single    0.930  0.020  1.080
 DLQ  C35  C36   aromatic  1.389  0.020  1.389
 DLQ  C35  H35   single    0.930  0.020  1.080
 DLQ  C36  C37   aromatic  1.389  0.020  1.389
 DLQ  C36  H36   single    0.930  0.020  1.080
 DLQ  C37  H37   single    0.930  0.020  1.080
 DLQ  N5   HN5   single    0.860  0.020  1.020
 DLQ  N6   C38   double    1.261  0.020  1.261
 DLQ  C38  C39   single    1.540  0.020  1.540
 DLQ  C38  C40   single    1.496  0.020  1.496
 DLQ  C39  O9    deloc     1.243  0.020  1.243
 DLQ  C39  O11   deloc     1.240  0.020  1.240
 DLQ  C40  C41   single    1.528  0.020  1.528
 DLQ  C40  H401  single    0.970  0.020  1.090
 DLQ  C40  H402  single    0.970  0.020  1.090
 DLQ  C41  C42   single    1.510  0.020  1.510
 DLQ  C41  H411  single    0.970  0.020  1.090
 DLQ  C41  H412  single    0.970  0.020  1.090
 DLQ  C42  O10   double    1.227  0.020  1.227
 DLQ  C42  N7    single    1.351  0.020  1.351
 DLQ  N7   C43   single    1.460  0.020  1.460
 DLQ  N7   C46   single    1.457  0.020  1.457
 DLQ  C43  C44   single    1.530  0.020  1.530
 DLQ  C43  C45   single    1.521  0.020  1.521
 DLQ  C43  H43   single    0.970  0.020  1.090
 DLQ  C44  O12   double    1.219  0.020  1.219
 DLQ  C45  H451  single    0.970  0.020  1.090
 DLQ  C45  H452  single    0.970  0.020  1.090
 DLQ  C45  H453  single    0.970  0.020  1.090
 DLQ  C46  H461  single    0.970  0.020  1.090
 DLQ  C46  H462  single    0.970  0.020  1.090
 DLQ  C46  H463  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
 DLQ  HN1   N1   C44   118.93  3.000
 DLQ  HN1   N1   C1    117.89  3.000
 DLQ  C44   N1   C1    123.06  3.000
 DLQ  H1    C1   C3    108.50  3.000
 DLQ  H1    C1   C2    105.63  3.000
 DLQ  C3    C1   C2    109.53  3.000
 DLQ  H1    C1   N1    108.60  3.000
 DLQ  C3    C1   N1    109.53  3.000
 DLQ  C2    C1   N1    114.82  3.000
 DLQ  N2    C2   O1    123.10  3.000
 DLQ  N2    C2   C1    117.77  3.000
 DLQ  O1    C2   C1    119.12  3.000
 DLQ  H33A  C3   H32   108.23  3.000
 DLQ  H33A  C3   H31   108.72  3.000
 DLQ  H32   C3   H31   108.14  3.000
 DLQ  H33A  C3   C1    111.17  3.000
 DLQ  H32   C3   C1    110.44  3.000
 DLQ  H31   C3   C1    110.06  3.000
 DLQ  HN2   N2   C4    117.49  3.000
 DLQ  HN2   N2   C2    120.28  3.000
 DLQ  C4    N2   C2    121.98  3.000
 DLQ  H4    C4   C9    105.67  3.000
 DLQ  H4    C4   C5    109.21  3.000
 DLQ  C9    C4   C5    109.56  3.000
 DLQ  H4    C4   N2    108.59  3.000
 DLQ  C9    C4   N2    113.56  3.000
 DLQ  C5    C4   N2    110.10  3.000
 DLQ  H52   C5   H51   106.66  3.000
 DLQ  H52   C5   C6    109.49  3.000
 DLQ  H51   C5   C6    109.31  3.000
 DLQ  H52   C5   C4    108.68  3.000
 DLQ  H51   C5   C4    108.11  3.000
 DLQ  C6    C5   C4    114.32  3.000
 DLQ  H6    C6   C8    108.23  3.000
 DLQ  H6    C6   C7    107.46  3.000
 DLQ  C8    C6   C7    110.63  3.000
 DLQ  H6    C6   C5    108.59  3.000
 DLQ  C8    C6   C5    112.12  3.000
 DLQ  C7    C6   C5    109.67  3.000
 DLQ  H73   C7   H72   107.89  3.000
 DLQ  H73   C7   H71   107.54  3.000
 DLQ  H72   C7   H71   107.70  3.000
 DLQ  H73   C7   C6    111.30  3.000
 DLQ  H72   C7   C6    111.08  3.000
 DLQ  H71   C7   C6    111.16  3.000
 DLQ  H83   C8   H82   107.56  3.000
 DLQ  H83   C8   H81   107.58  3.000
 DLQ  H82   C8   H81   107.07  3.000
 DLQ  H83   C8   C6    111.10  3.000
 DLQ  H82   C8   C6    110.75  3.000
 DLQ  H81   C8   C6    112.55  3.000
 DLQ  N3    C9   O2    124.76  3.000
 DLQ  N3    C9   C4    115.85  3.000
 DLQ  O2    C9   C4    119.39  3.000
 DLQ  HN3   N3   C12   116.16  3.000
 DLQ  HN3   N3   C9    118.64  3.000
 DLQ  C12   N3   C9    124.99  3.000
 DLQ  N4    C10  C13   115.89  3.000
 DLQ  N4    C10  O3    122.67  3.000
 DLQ  C13   C10  O3    121.44  3.000
 DLQ  C12   C11  O5    117.32  3.000
 DLQ  C12   C11  O4    114.88  3.000
 DLQ  O5    C11  O4    127.74  3.000
 DLQ  H12   C12  C13   106.59  3.000
 DLQ  H12   C12  C11   106.53  3.000
 DLQ  C13   C12  C11   113.00  3.000
 DLQ  H12   C12  N3    107.32  3.000
 DLQ  C13   C12  N3    110.93  3.000
 DLQ  C11   C12  N3    112.06  3.000
 DLQ  H13   C13  C14   108.16  3.000
 DLQ  H13   C13  C12   106.59  3.000
 DLQ  C14   C13  C12   112.48  3.000
 DLQ  H13   C13  C10   109.28  3.000
 DLQ  C14   C13  C10   110.73  3.000
 DLQ  C12   C13  C10   109.47  3.000
 DLQ  H143  C14  H142  108.13  3.000
 DLQ  H143  C14  H141  107.87  3.000
 DLQ  H142  C14  H141  107.44  3.000
 DLQ  H143  C14  C13   112.30  3.000
 DLQ  H142  C14  C13   110.93  3.000
 DLQ  H141  C14  C13   110.00  3.000
 DLQ  HN4   N4   C15   117.77  3.000
 DLQ  HN4   N4   C10   117.70  3.000
 DLQ  C15   N4   C10   124.27  3.000
 DLQ  H15   C15  C17   109.00  3.000
 DLQ  H15   C15  C16   105.62  3.000
 DLQ  C17   C15  C16   111.70  3.000
 DLQ  H15   C15  N4    106.48  3.000
 DLQ  C17   C15  N4    111.65  3.000
 DLQ  C16   C15  N4    112.01  3.000
 DLQ  N5    C16  O6    124.40  3.000
 DLQ  N5    C16  C15   116.24  3.000
 DLQ  O6    C16  C15   119.36  3.000
 DLQ  H173  C17  H172  108.09  3.000
 DLQ  H173  C17  H171  108.20  3.000
 DLQ  H172  C17  H171  108.10  3.000
 DLQ  H173  C17  C15   111.48  3.000
 DLQ  H172  C17  C15   109.66  3.000
 DLQ  H171  C17  C15   111.20  3.000
 DLQ  H183  C18  H182  107.33  3.000
 DLQ  H183  C18  H181  108.24  3.000
 DLQ  H182  C18  H181  107.70  3.000
 DLQ  H183  C18  C23   110.84  3.000
 DLQ  H182  C18  C23   111.12  3.000
 DLQ  H181  C18  C23   111.44  3.000
 DLQ  H193  C19  H192  107.81  3.000
 DLQ  H193  C19  H191  107.32  3.000
 DLQ  H192  C19  H191  106.97  3.000
 DLQ  H193  C19  C27   110.42  3.000
 DLQ  H192  C19  C27   112.28  3.000
 DLQ  H191  C19  C27   111.81  3.000
 DLQ  H203  C20  H202  107.21  3.000
 DLQ  H203  C20  H201  108.08  3.000
 DLQ  H202  C20  H201  107.35  3.000
 DLQ  H203  C20  C29   112.14  3.000
 DLQ  H202  C20  C29   110.65  3.000
 DLQ  H201  C20  C29   111.21  3.000
 DLQ  N6    C22  O7    121.35  3.000
 DLQ  N6    C22  C23   115.46  3.000
 DLQ  O7    C22  C23   122.07  3.000
 DLQ  H23   C23  C24   107.56  3.000
 DLQ  H23   C23  C22   108.45  3.000
 DLQ  C24   C23  C22   109.16  3.000
 DLQ  H23   C23  C18   110.36  3.000
 DLQ  C24   C23  C18   111.01  3.000
 DLQ  C22   C23  C18   110.24  3.000
 DLQ  H24   C24  N5    107.75  3.000
 DLQ  H24   C24  C25   108.89  3.000
 DLQ  N5    C24  C25   109.60  3.000
 DLQ  H24   C24  C23   108.16  3.000
 DLQ  N5    C24  C23   110.58  3.000
 DLQ  C25   C24  C23   111.76  3.000
 DLQ  H252  C25  H251  106.78  3.000
 DLQ  H252  C25  C26   109.82  3.000
 DLQ  H251  C25  C26   109.51  3.000
 DLQ  H252  C25  C24   108.58  3.000
 DLQ  H251  C25  C24   108.60  3.000
 DLQ  C26   C25  C24   113.33  3.000
 DLQ  H262  C26  H261  106.28  3.000
 DLQ  H262  C26  C27   109.03  3.000
 DLQ  H261  C26  C27   108.25  3.000
 DLQ  H262  C26  C25   109.60  3.000
 DLQ  H261  C26  C25   109.26  3.000
 DLQ  C27   C26  C25   114.13  3.000
 DLQ  H27   C27  C28   108.74  3.000
 DLQ  H27   C27  C26   107.31  3.000
 DLQ  C28   C27  C26   110.01  3.000
 DLQ  H27   C27  C19   108.31  3.000
 DLQ  C28   C27  C19   110.64  3.000
 DLQ  C26   C27  C19   111.71  3.000
 DLQ  H282  C28  H281  105.33  3.000
 DLQ  H282  C28  C29   111.05  3.000
 DLQ  H281  C28  C29   107.79  3.000
 DLQ  H282  C28  C27   107.74  3.000
 DLQ  H281  C28  C27   109.52  3.000
 DLQ  C29   C28  C27   114.98  3.000
 DLQ  H29   C29  C30   107.40  3.000
 DLQ  H29   C29  C28   109.29  3.000
 DLQ  C30   C29  C28   110.13  3.000
 DLQ  H29   C29  C20   107.89  3.000
 DLQ  C30   C29  C20   112.11  3.000
 DLQ  C28   C29  C20   109.94  3.000
 DLQ  H30   C30  O8    109.87  3.000
 DLQ  H30   C30  C31   108.29  3.000
 DLQ  O8    C30  C31   107.33  3.000
 DLQ  H30   C30  C29   107.92  3.000
 DLQ  O8    C30  C29   111.53  3.000
 DLQ  C31   C30  C29   111.86  3.000
 DLQ  H312  C31  H311  106.61  3.000
 DLQ  H312  C31  C32   110.55  3.000
 DLQ  H311  C31  C32   109.69  3.000
 DLQ  H312  C31  C30   108.27  3.000
 DLQ  H311  C31  C30   109.69  3.000
 DLQ  C32   C31  C30   111.87  3.000
 DLQ  C37   C32  C33   118.37  3.000
 DLQ  C37   C32  C31   121.27  3.000
 DLQ  C33   C32  C31   120.32  3.000
 DLQ  H33   C33  C34   119.54  3.000
 DLQ  H33   C33  C32   119.43  3.000
 DLQ  C34   C33  C32   121.03  3.000
 DLQ  H34   C34  C35   120.14  3.000
 DLQ  H34   C34  C33   119.81  3.000
 DLQ  C35   C34  C33   120.05  3.000
 DLQ  H35   C35  C36   120.25  3.000
 DLQ  H35   C35  C34   120.28  3.000
 DLQ  C36   C35  C34   119.47  3.000
 DLQ  H36   C36  C37   119.75  3.000
 DLQ  H36   C36  C35   120.03  3.000
 DLQ  C37   C36  C35   120.23  3.000
 DLQ  H37   C37  C36   119.58  3.000
 DLQ  H37   C37  C32   119.56  3.000
 DLQ  C36   C37  C32   120.86  3.000
 DLQ  C30   O8   C21   115.13  3.000
 DLQ  HN5   N5   C24   114.82  3.000
 DLQ  HN5   N5   C16   120.80  3.000
 DLQ  C24   N5   C16   123.88  3.000
 DLQ  C38   N6   C22   127.08  3.000
 DLQ  C40   C38  C39   118.37  3.000
 DLQ  C40   C38  N6    120.08  3.000
 DLQ  C39   C38  N6    121.47  3.000
 DLQ  O11   C39  O9    128.30  3.000
 DLQ  O11   C39  C38   116.30  3.000
 DLQ  O9    C39  C38   115.40  3.000
 DLQ  H402  C40  H401  108.38  3.000
 DLQ  H402  C40  C41   110.42  3.000
 DLQ  H401  C40  C41   109.71  3.000
 DLQ  H402  C40  C38   109.44  3.000
 DLQ  H401  C40  C38   109.24  3.000
 DLQ  C41   C40  C38   109.63  3.000
 DLQ  H412  C41  H411  106.30  3.000
 DLQ  H412  C41  C42   106.80  3.000
 DLQ  H411  C41  C42   111.95  3.000
 DLQ  H412  C41  C40   110.25  3.000
 DLQ  H411  C41  C40   109.35  3.000
 DLQ  C42   C41  C40   112.01  3.000
 DLQ  N7    C42  O10   120.62  3.000
 DLQ  N7    C42  C41   118.40  3.000
 DLQ  O10   C42  C41   120.97  3.000
 DLQ  C46   N7   C43   118.11  3.000
 DLQ  C46   N7   C42   122.27  3.000
 DLQ  C43   N7   C42   118.10  3.000
 DLQ  H43   C43  C45   107.86  3.000
 DLQ  H43   C43  C44   104.51  3.000
 DLQ  C45   C43  C44   112.39  3.000
 DLQ  H43   C43  N7    105.67  3.000
 DLQ  C45   C43  N7    112.77  3.000
 DLQ  C44   C43  N7    112.92  3.000
 DLQ  O12   C44  C43   121.48  3.000
 DLQ  O12   C44  N1    122.51  3.000
 DLQ  C43   C44  N1    115.81  3.000
 DLQ  H453  C45  H452  107.59  3.000
 DLQ  H453  C45  H451  108.66  3.000
 DLQ  H452  C45  H451  108.50  3.000
 DLQ  H453  C45  C43   109.52  3.000
 DLQ  H452  C45  C43   110.67  3.000
 DLQ  H451  C45  C43   111.79  3.000
 DLQ  H463  C46  H462  107.57  3.000
 DLQ  H463  C46  H461  108.76  3.000
 DLQ  H462  C46  H461  107.48  3.000
 DLQ  H463  C46  N7    111.90  3.000
 DLQ  H462  C46  N7    108.86  3.000
 DLQ  H461  C46  N7    112.08  3.000
 DLQ  H213  C21  H212  108.03  3.000
 DLQ  H213  C21  H211  108.13  3.000
 DLQ  H212  C21  H211  108.08  3.000
 DLQ  H213  C21  O8    107.74  3.000
 DLQ  H212  C21  O8    112.56  3.000
 DLQ  H211  C21  O8    112.13  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
 DLQ  CONST_01  C35   C34  C33  C32     0.00   0.0  0
 DLQ  CONST_02  C35   C36  C37  C32     0.00   0.0  0
 DLQ  CONST_03  C36   C37  C32  C33     0.00   0.0  0
 DLQ  CONST_04  C36   C35  C34  C33     0.00   0.0  0
 DLQ  CONST_05  C37   C32  C33  C34     0.00   0.0  0
 DLQ  CONST_06  C37   C36  C35  C34     0.00   0.0  0
 DLQ  CONST_07  C43   C44  N1   C1    180.00   0.0  0
 DLQ  CONST_08  C4    N2   C2   C1    180.00   0.0  0
 DLQ  CONST_09  C12   N3   C9   C4    180.00   0.0  0
 DLQ  CONST_10  C15   N4   C10  C13   180.00   0.0  0
 DLQ  CONST_11  C24   N5   C16  C15   180.00   0.0  0
 DLQ  CONST_13  C43   N7   C42  C41   180.00   0.0  0
 DLQ  CONST_14  C34   C33  C32  C31   180.00   0.0  0
 DLQ  CONST_15  C36   C37  C32  C31   180.00   0.0  0
 DLQ  CONST_16  O12   C44  N1   C1      0.00   0.0  0
 DLQ  CONST_17  C4    N2   C2   O1      0.00   0.0  0
 DLQ  CONST_18  C12   N3   C9   O2      0.00   0.0  0
 DLQ  CONST_19  C15   N4   C10  O3      0.00   0.0  0
 DLQ  CONST_20  C24   N5   C16  O6      0.00   0.0  0
 DLQ  CONST_22  C46   N7   C42  C41     0.00   0.0  0
 DLQ  CONST_23  C43   N7   C42  O10     0.00   0.0  0
 DLQ  CONST_24  H34   C34  C33  C32   180.00   0.0  0
 DLQ  CONST_25  H36   C36  C37  C32   180.00   0.0  0
 DLQ  CONST_26  H37   C37  C32  C33   180.00   0.0  0
 DLQ  CONST_27  H35   C35  C34  C33   180.00   0.0  0
 DLQ  CONST_28  H33   C33  C34  C35   180.00   0.0  0
 DLQ  CONST_29  HN2   N2   C2   C1      0.00   0.0  0
 DLQ  CONST_30  HN3   N3   C9   C4      0.00   0.0  0
 DLQ  CONST_31  HN4   N4   C10  C13     0.00   0.0  0
 DLQ  CONST_32  HN5   N5   C16  C15     0.00   0.0  0
 DLQ  CONST_33  HN1   N1   C44  C43     0.00   0.0  0
 DLQ  CONST_34  C46   N7   C42  O10   180.00   0.0  0
 DLQ  Var_01    C40   C38  N6   C22  -178.75   0.0  0
 DLQ  Var_02    C41   C40  C38  N6     91.45  30.0  1
 DLQ  Var_03    C42   C41  C40  C38   172.30  30.0  1
 DLQ  Var_04    N7    C42  C41  C40   145.99  30.0  1
 DLQ  Var_05    C33   C32  C31  C30   -85.62  30.0  2
 DLQ  Var_06    O9    C39  C38  N6      7.69  30.0  2
 DLQ  Var_07    H461  C46  N7   C42    50.74  30.0  3
 DLQ  Var_08    C7    C6   C5   C4    172.39  30.0  3
 DLQ  Var_09    C27   C26  C25  C24   174.01  30.0  3
 DLQ  Var_10    H71   C7   C6   C5   -178.41  30.0  3
 DLQ  Var_11    H81   C8   C6   C5     60.22  30.0  3
 DLQ  Var_12    H211  C21  O8   C30   -59.39  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
 DLQ  chir_01  C1   N1   C2   C3   negativ
 DLQ  chir_02  C4   N2   C5   C9   negativ
 DLQ  chir_03  C12  N3   C11  C13  negativ
 DLQ  chir_04  C13  C10  C12  C14  positiv
 DLQ  chir_05  C15  N4   C16  C17  positiv
 DLQ  chir_06  C23  C18  C22  C24  positiv
 DLQ  chir_07  C24  N5   C25  C23  negativ
 DLQ  chir_08  C27  C19  C26  C28  positiv
 DLQ  chir_09  C29  C30  C28  C20  positiv
 DLQ  chir_10  C30  O8   C31  C29  negativ
 DLQ  chir_11  C43  N7   C44  C45  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
 DLQ  plan-1   C31  0.020
 DLQ  plan-1   C32  0.020
 DLQ  plan-1   C33  0.020
 DLQ  plan-1   C34  0.020
 DLQ  plan-1   C35  0.020
 DLQ  plan-1   C36  0.020
 DLQ  plan-1   C37  0.020
 DLQ  plan-1   H33  0.020
 DLQ  plan-1   H34  0.020
 DLQ  plan-1   H35  0.020
 DLQ  plan-1   H36  0.020
 DLQ  plan-1   H37  0.020
 DLQ  plan-2   C11  0.020
 DLQ  plan-2   O4   0.020
 DLQ  plan-2   O5   0.020
 DLQ  plan-2   C12  0.020
 DLQ  plan-3   C38  0.020
 DLQ  plan-3   C39  0.020
 DLQ  plan-3   O9   0.020
 DLQ  plan-3   O11  0.020
 DLQ  plan-4   C1   0.020
 DLQ  plan-4   C2   0.020
 DLQ  plan-4   O1   0.020
 DLQ  plan-4   N2   0.020
 DLQ  plan-4   C4   0.020
 DLQ  plan-4   HN2  0.020
 DLQ  plan-5   C4   0.020
 DLQ  plan-5   C9   0.020
 DLQ  plan-5   O2   0.020
 DLQ  plan-5   N3   0.020
 DLQ  plan-5   C12  0.020
 DLQ  plan-5   HN3  0.020
 DLQ  plan-6   C10  0.020
 DLQ  plan-6   O3   0.020
 DLQ  plan-6   C13  0.020
 DLQ  plan-6   N4   0.020
 DLQ  plan-6   C15  0.020
 DLQ  plan-6   HN4  0.020
 DLQ  plan-7   C15  0.020
 DLQ  plan-7   C16  0.020
 DLQ  plan-7   O6   0.020
 DLQ  plan-7   C24  0.020
 DLQ  plan-7   N5   0.020
 DLQ  plan-7   HN5  0.020
 DLQ  plan-8   C22  0.020
 DLQ  plan-8   C23  0.020
 DLQ  plan-8   O7   0.020
 DLQ  plan-8   N6   0.020
 DLQ  plan-8   C38  0.020
 DLQ  plan-8   C39  0.020
 DLQ  plan-8   C40  0.020
 DLQ  plan-9   C41  0.020
 DLQ  plan-9   C42  0.020
 DLQ  plan-9   O10  0.020
 DLQ  plan-9   N7   0.020
 DLQ  plan-9   C43  0.020
 DLQ  plan-9   C46  0.020
 DLQ  plan-10  N1   0.020
 DLQ  plan-10  C1   0.020
 DLQ  plan-10  C43  0.020
 DLQ  plan-10  C44  0.020
 DLQ  plan-10  O12  0.020
 DLQ  plan-10  HN1  0.020

