# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Sun Jun 28 17:34:22 2020
#   Inital geometry file: a 258 line input string
#   Ligand name: N-{(1S,2S,3R)-1-[(alpha-D-galactopyranosyloxy)methyl]-2,3-dihydroxyheptadecyl}-10-phenyldecanamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCCCCCCCCCCCCC[C@@H](O)[C@@H](O)[C@H](CO[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)NC(=O)CCCCCCCCCc2ccccc2
#
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
 C1Q  C1Q  N-{(1S,2S,3R)-1-[(alpha-D-galactopyranosyloxy)methyl]-2,3-dihydroxyheptadecyl}-10-phenyldecanamide  ligand  121  50  .  2021-08-07  2021-08-07  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_C1Q
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
 C1Q  O25   O  O     0  -0.508    1.1875  -0.0361   2.4707
 C1Q  C25   C  C     0   0.573    1.2469   0.3313   1.3046
 C1Q  C26   C  CH2   0  -0.578    2.1025  -0.3919   0.2881
 C1Q  C27   C  CH2   0  -0.429    3.5183  -0.6273   0.8052
 C1Q  C28   C  CH2   0  -0.415    4.3965  -1.3622  -0.1984
 C1Q  C29   C  CH2   0  -0.412    5.7958  -1.6303   0.3407
 C1Q  C30   C  CH2   0  -0.412    6.6912  -2.3846  -0.6340
 C1Q  C31   C  CH2   0  -0.413    8.0753  -2.6729  -0.0660
 C1Q  C32   C  CH2   0  -0.417    8.9733  -3.4526  -1.0177
 C1Q  C33   C  CH2   0  -0.410   10.3446  -3.7506  -0.4250
 C1Q  C34   C  CH2   0  -0.506   11.2424  -4.5510  -1.3696
 C1Q  CI    C  CR6   0   0.139   12.5862  -4.8404  -0.7622
 C1Q  CJ2   C  CR16  0  -0.312   12.7696  -5.9475   0.0648
 C1Q  CK2   C  CR16  0  -0.240   13.9953  -6.1936   0.6690
 C1Q  CL    C  CR16  0  -0.276   15.0633  -5.3311   0.4565
 C1Q  CK1   C  CR16  0  -0.240   14.8944  -4.2249  -0.3661
 C1Q  CJ1   C  CR16  0  -0.316   13.6658  -3.9838  -0.9678
 C1Q  N     N  NH1   0  -0.627    0.5816   1.3981   0.8334
 C1Q  C17   C  CH1   0  -0.190   -0.2631   2.2587   1.6297
 C1Q  C18   C  CH2   0  -0.128    0.4379   3.5988   1.8071
 C1Q  O18   O  O2    0  -0.497    0.5979   4.1758   0.5274
 C1Q  C19   C  CH1   0   0.259    1.4932   5.2347   0.4561
 C1Q  C20   C  CH1   0  -0.019    1.3821   5.8585  -0.9375
 C1Q  O20   O  OH1   0  -0.667    0.0639   6.2179  -1.2670
 C1Q  C21   C  CH1   0   0.004    1.8781   4.8684  -1.9843
 C1Q  O21   O  OH1   0  -0.677    1.8907   5.4321  -3.2744
 C1Q  C22   C  CH1   0  -0.005    3.3045   4.4362  -1.6495
 C1Q  O22   O  OH1   0  -0.673    4.2100   5.5070  -1.7641
 C1Q  C23   C  CH1   0  -0.008    3.3406   3.9013  -0.2236
 C1Q  C24   C  CH2   0  -0.157    4.7409   3.5407   0.2236
 C1Q  O24   O  OH1   0  -0.658    4.6585   2.8835   1.4661
 C1Q  O19   O  O2    0  -0.501    2.8169   4.8431   0.6991
 C1Q  C16   C  CH1   0   0.041   -1.6712   2.3861   1.0070
 C1Q  O16   O  OH1   0  -0.658   -2.3503   3.5031   1.5317
 C1Q  C15   C  CH1   0   0.014   -2.5326   1.1200   1.1907
 C1Q  O15   O  OH1   0  -0.653   -1.8733  -0.0526   0.7710
 C1Q  C14   C  CH2   0  -0.449   -3.8979   1.2666   0.5211
 C1Q  C13   C  CH2   0  -0.410   -4.8015   0.0560   0.7220
 C1Q  C12   C  CH2   0  -0.413   -6.2077   0.2723   0.1758
 C1Q  C11   C  CH2   0  -0.411   -7.1142  -0.9358   0.3750
 C1Q  C10   C  CH2   0  -0.412   -8.5406  -0.7141  -0.1123
 C1Q  C9    C  CH2   0  -0.411   -9.4407  -1.9229   0.1110
 C1Q  C8    C  CH2   0  -0.412  -10.8822  -1.6997  -0.3285
 C1Q  C7    C  CH2   0  -0.411  -11.7756  -2.9083  -0.0784
 C1Q  C6    C  CH2   0  -0.412  -13.2275  -2.6861  -0.4819
 C1Q  C5    C  CH2   0  -0.411  -14.1152  -3.8941  -0.2098
 C1Q  C4    C  CH2   0  -0.411  -15.5733  -3.6740  -0.5915
 C1Q  C3    C  CH2   0  -0.406  -16.4570  -4.8818  -0.3065
 C1Q  C2    C  CH2   0  -0.419  -17.9183  -4.6644  -0.6784
 C1Q  C1    C  CH3   0  -0.661  -18.7897  -5.8786  -0.3883
 C1Q  H26   H  HCH2  0   0.261    1.6235  -1.3519   0.0699
 C1Q  H26A  H  HCH2  0   0.236    2.1366   0.1548  -0.6581
 C1Q  H27   H  HCH2  0   0.233    3.9760   0.3346   1.0560
 C1Q  H27A  H  HCH2  0   0.220    3.4713  -1.2020   1.7335
 C1Q  H28   H  HCH2  0   0.210    3.9228  -2.3114  -0.4727
 C1Q  H28A  H  HCH2  0   0.209    4.4664  -0.7795  -1.1234
 C1Q  H29   H  HCH2  0   0.207    6.2704  -0.6799   0.6093
 C1Q  H29A  H  HCH2  0   0.207    5.7182  -2.2014   1.2726
 C1Q  H30   H  HCH2  0   0.207    6.2092  -3.3283  -0.9127
 C1Q  H30A  H  HCH2  0   0.207    6.7886  -1.8098  -1.5616
 C1Q  H31   H  HCH2  0   0.208    8.5627  -1.7290   0.2022
 C1Q  H31A  H  HCH2  0   0.207    7.9704  -3.2330   0.8699
 C1Q  H32   H  HCH2  0   0.210    8.4835  -4.3937  -1.2911
 C1Q  H32A  H  HCH2  0   0.211    9.0929  -2.8920  -1.9513
 C1Q  H33   H  HCH2  0   0.219   10.8436  -2.8123  -0.1611
 C1Q  H33A  H  HCH2  0   0.218   10.2231  -4.3039   0.5121
 C1Q  H34   H  HCH2  0   0.236   10.7429  -5.4882  -1.6310
 C1Q  H34A  H  HCH2  0   0.235   11.3680  -3.9950  -2.3030
 C1Q  HJ2   H  HCR6  0   0.244   11.9428  -6.6278   0.2365
 C1Q  HK2   H  HCR6  0   0.251   14.1173  -7.0615   1.3048
 C1Q  HL    H  HCR6  0   0.252   16.0202  -5.5210   0.9258
 C1Q  HK1   H  HCR6  0   0.251   15.7219  -3.5493  -0.5431
 C1Q  HJ1   H  HCR6  0   0.244   13.5456  -3.1197  -1.6113
 C1Q  HN    H  HNH1  0   0.389    0.7059   1.6465  -0.1345
 C1Q  H17   H  HCH1  0   0.264   -0.3519   1.8083   2.6218
 C1Q  H18   H  HCH2  0   0.219   -0.1280   4.2651   2.4669
 C1Q  H18A  H  HCH2  0   0.229    1.4074   3.4083   2.2796
 C1Q  H19   H  HCH1  0   0.228    1.2748   5.9850   1.2293
 C1Q  H20   H  HCH1  0   0.231    2.0427   6.7345  -0.9473
 C1Q  HO20  H  HOH1  0   0.459   -0.1362   7.0699  -0.8686
 C1Q  H21   H  HCH1  0   0.217    1.2382   3.9745  -1.9583
 C1Q  HO21  H  HOH1  0   0.453    1.0553   5.8932  -3.4084
 C1Q  H22   H  HCH1  0   0.232    3.5853   3.6106  -2.3215
 C1Q  HO22  H  HOH1  0   0.451    4.0796   5.9116  -2.6287
 C1Q  H23   H  HCH1  0   0.217    2.7423   2.9801  -0.2112
 C1Q  H24   H  HCH2  0   0.200    5.1845   2.8966  -0.5469
 C1Q  H24A  H  HCH2  0   0.209    5.3583   4.4441   0.2848
 C1Q  HO24  H  HOH1  0   0.455    5.5509   2.6547   1.7405
 C1Q  H16   H  HCH1  0   0.228   -1.5613   2.5875  -0.0656
 C1Q  HO16  H  HOH1  0   0.445   -2.5586   3.3320   2.4572
 C1Q  H15   H  HCH1  0   0.218   -2.6889   0.9847   2.2701
 C1Q  HO15  H  HOH1  0   0.439   -1.7300   0.0010  -0.1800
 C1Q  H14   H  HCH2  0   0.225   -4.3973   2.1534   0.9176
 C1Q  H14A  H  HCH2  0   0.215   -3.7578   1.4518  -0.5516
 C1Q  H13   H  HCH2  0   0.212   -4.3608  -0.8247   0.2474
 C1Q  H13A  H  HCH2  0   0.207   -4.8656  -0.1743   1.7916
 C1Q  H12   H  HCH2  0   0.206   -6.6559   1.1455   0.6630
 C1Q  H12A  H  HCH2  0   0.207   -6.1539   0.5166  -0.8908
 C1Q  H11   H  HCH2  0   0.207   -6.6839  -1.8022  -0.1395
 C1Q  H11A  H  HCH2  0   0.205   -7.1350  -1.1979   1.4388
 C1Q  H10   H  HCH2  0   0.206   -8.9671   0.1547   0.4017
 C1Q  H10A  H  HCH2  0   0.206   -8.5288  -0.4587  -1.1776
 C1Q  H9    H  HCH2  0   0.206   -9.0277  -2.7873  -0.4211
 C1Q  H9A   H  HCH2  0   0.205   -9.4261  -2.1897   1.1737
 C1Q  H8    H  HCH2  0   0.206  -11.2913  -0.8312   0.2001
 C1Q  H8A   H  HCH2  0   0.206  -10.9051  -1.4430  -1.3934
 C1Q  H7    H  HCH2  0   0.206  -11.3762  -3.7737  -0.6192
 C1Q  H7A   H  HCH2  0   0.205  -11.7331  -3.1727   0.9842
 C1Q  H6    H  HCH2  0   0.206  -13.6239  -1.8167   0.0548
 C1Q  H6A   H  HCH2  0   0.206  -13.2762  -2.4310  -1.5464
 C1Q  H5    H  HCH2  0   0.206  -13.7244  -4.7618  -0.7532
 C1Q  H5A   H  HCH2  0   0.205  -14.0549  -4.1533   0.8532
 C1Q  H4    H  HCH2  0   0.206  -15.9626  -2.8039  -0.0506
 C1Q  H4A   H  HCH2  0   0.206  -15.6372  -3.4204  -1.6556
 C1Q  H3    H  HCH2  0   0.205  -16.0705  -5.7515  -0.8499
 C1Q  H3A   H  HCH2  0   0.205  -16.3887  -5.1376   0.7569
 C1Q  H2    H  HCH2  0   0.210  -18.3045  -3.7969  -0.1341
 C1Q  H2A   H  HCH2  0   0.209  -17.9873  -4.4096  -1.7406
 C1Q  H1    H  HCH3  0   0.215  -18.4383  -6.7555  -0.9357
 C1Q  H1A   H  HCH3  0   0.215  -18.7758  -6.1292   0.6742
 C1Q  H1B   H  HCH3  0   0.225  -19.8282  -5.7060  -0.6735

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
 C1Q  O25  C25   double    1.224  0.020  1.224
 C1Q  C25  C26   single    1.513  0.020  1.513
 C1Q  C25  N     single    1.343  0.020  1.343
 C1Q  C26  C27   single    1.525  0.020  1.525
 C1Q  C27  C28   single    1.523  0.020  1.523
 C1Q  C28  C29   single    1.523  0.020  1.523
 C1Q  C29  C30   single    1.523  0.020  1.523
 C1Q  C30  C31   single    1.524  0.020  1.524
 C1Q  C31  C32   single    1.523  0.020  1.523
 C1Q  C32  C33   single    1.523  0.020  1.523
 C1Q  C33  C34   single    1.529  0.020  1.529
 C1Q  C34  CI    single    1.503  0.020  1.503
 C1Q  CI   CJ2   aromatic  1.394  0.020  1.394
 C1Q  CI   CJ1   aromatic  1.393  0.020  1.393
 C1Q  CJ2  CK2   aromatic  1.388  0.020  1.388
 C1Q  CK2  CL    aromatic  1.389  0.020  1.389
 C1Q  CL   CK1   aromatic  1.389  0.020  1.389
 C1Q  CK1  CJ1   aromatic  1.389  0.020  1.389
 C1Q  N    C17   single    1.445  0.020  1.445
 C1Q  C17  C18   single    1.523  0.020  1.523
 C1Q  C17  C16   single    1.545  0.020  1.545
 C1Q  C18  O18   single    1.413  0.020  1.413
 C1Q  O18  C19   single    1.388  0.020  1.388
 C1Q  C19  C20   single    1.531  0.020  1.531
 C1Q  C19  O19   single    1.402  0.020  1.402
 C1Q  C20  O20   single    1.405  0.020  1.405
 C1Q  C20  C21   single    1.524  0.020  1.524
 C1Q  C21  O21   single    1.408  0.020  1.408
 C1Q  C21  C22   single    1.528  0.020  1.528
 C1Q  C22  O22   single    1.407  0.020  1.407
 C1Q  C22  C23   single    1.523  0.020  1.523
 C1Q  C23  C24   single    1.514  0.020  1.514
 C1Q  C23  O19   single    1.419  0.020  1.419
 C1Q  C24  O24   single    1.408  0.020  1.408
 C1Q  C16  O16   single    1.409  0.020  1.409
 C1Q  C16  C15   single    1.542  0.020  1.542
 C1Q  C15  O15   single    1.409  0.020  1.409
 C1Q  C15  C14   single    1.528  0.020  1.528
 C1Q  C14  C13   single    1.524  0.020  1.524
 C1Q  C13  C12   single    1.524  0.020  1.524
 C1Q  C12  C11   single    1.523  0.020  1.523
 C1Q  C11  C10   single    1.524  0.020  1.524
 C1Q  C10  C9    single    1.524  0.020  1.524
 C1Q  C9   C8    single    1.523  0.020  1.523
 C1Q  C8   C7    single    1.524  0.020  1.524
 C1Q  C7   C6    single    1.523  0.020  1.523
 C1Q  C6   C5    single    1.524  0.020  1.524
 C1Q  C5   C4    single    1.523  0.020  1.523
 C1Q  C4   C3    single    1.524  0.020  1.524
 C1Q  C3   C2    single    1.523  0.020  1.523
 C1Q  C2   C1    single    1.522  0.020  1.522
 C1Q  C26  H26   single    0.970  0.020  1.090
 C1Q  C26  H26A  single    0.970  0.020  1.090
 C1Q  C27  H27   single    0.970  0.020  1.090
 C1Q  C27  H27A  single    0.970  0.020  1.090
 C1Q  C28  H28   single    0.970  0.020  1.090
 C1Q  C28  H28A  single    0.970  0.020  1.090
 C1Q  C29  H29   single    0.970  0.020  1.090
 C1Q  C29  H29A  single    0.970  0.020  1.090
 C1Q  C30  H30   single    0.970  0.020  1.090
 C1Q  C30  H30A  single    0.970  0.020  1.090
 C1Q  C31  H31   single    0.970  0.020  1.090
 C1Q  C31  H31A  single    0.970  0.020  1.090
 C1Q  C32  H32   single    0.970  0.020  1.090
 C1Q  C32  H32A  single    0.970  0.020  1.090
 C1Q  C33  H33   single    0.970  0.020  1.090
 C1Q  C33  H33A  single    0.970  0.020  1.090
 C1Q  C34  H34   single    0.970  0.020  1.090
 C1Q  C34  H34A  single    0.970  0.020  1.090
 C1Q  CJ2  HJ2   single    0.930  0.020  1.080
 C1Q  CK2  HK2   single    0.930  0.020  1.080
 C1Q  CL   HL    single    0.930  0.020  1.080
 C1Q  CK1  HK1   single    0.930  0.020  1.080
 C1Q  CJ1  HJ1   single    0.930  0.020  1.080
 C1Q  N    HN    single    0.860  0.020  1.020
 C1Q  C17  H17   single    0.970  0.020  1.090
 C1Q  C18  H18   single    0.970  0.020  1.090
 C1Q  C18  H18A  single    0.970  0.020  1.090
 C1Q  C19  H19   single    0.970  0.020  1.090
 C1Q  C20  H20   single    0.970  0.020  1.090
 C1Q  O20  HO20  single    0.850  0.020  0.980
 C1Q  C21  H21   single    0.970  0.020  1.090
 C1Q  O21  HO21  single    0.850  0.020  0.980
 C1Q  C22  H22   single    0.970  0.020  1.090
 C1Q  O22  HO22  single    0.850  0.020  0.980
 C1Q  C23  H23   single    0.970  0.020  1.090
 C1Q  C24  H24   single    0.970  0.020  1.090
 C1Q  C24  H24A  single    0.970  0.020  1.090
 C1Q  O24  HO24  single    0.850  0.020  0.980
 C1Q  C16  H16   single    0.970  0.020  1.090
 C1Q  O16  HO16  single    0.850  0.020  0.980
 C1Q  C15  H15   single    0.970  0.020  1.090
 C1Q  O15  HO15  single    0.850  0.020  0.980
 C1Q  C14  H14   single    0.970  0.020  1.090
 C1Q  C14  H14A  single    0.970  0.020  1.090
 C1Q  C13  H13   single    0.970  0.020  1.090
 C1Q  C13  H13A  single    0.970  0.020  1.090
 C1Q  C12  H12   single    0.970  0.020  1.090
 C1Q  C12  H12A  single    0.970  0.020  1.090
 C1Q  C11  H11   single    0.970  0.020  1.090
 C1Q  C11  H11A  single    0.970  0.020  1.090
 C1Q  C10  H10   single    0.970  0.020  1.090
 C1Q  C10  H10A  single    0.970  0.020  1.090
 C1Q  C9   H9    single    0.970  0.020  1.090
 C1Q  C9   H9A   single    0.970  0.020  1.090
 C1Q  C8   H8    single    0.970  0.020  1.090
 C1Q  C8   H8A   single    0.970  0.020  1.090
 C1Q  C7   H7    single    0.970  0.020  1.090
 C1Q  C7   H7A   single    0.970  0.020  1.090
 C1Q  C6   H6    single    0.970  0.020  1.090
 C1Q  C6   H6A   single    0.970  0.020  1.090
 C1Q  C5   H5    single    0.970  0.020  1.090
 C1Q  C5   H5A   single    0.970  0.020  1.090
 C1Q  C4   H4    single    0.970  0.020  1.090
 C1Q  C4   H4A   single    0.970  0.020  1.090
 C1Q  C3   H3    single    0.970  0.020  1.090
 C1Q  C3   H3A   single    0.970  0.020  1.090
 C1Q  C2   H2    single    0.970  0.020  1.090
 C1Q  C2   H2A   single    0.970  0.020  1.090
 C1Q  C1   H1    single    0.970  0.020  1.090
 C1Q  C1   H1A   single    0.970  0.020  1.090
 C1Q  C1   H1B   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
 C1Q  N     C25  C26  115.11  3.000
 C1Q  N     C25  O25  123.28  3.000
 C1Q  C26   C25  O25  121.61  3.000
 C1Q  H26A  C26  H26  106.23  3.000
 C1Q  H26A  C26  C27  109.97  3.000
 C1Q  H26   C26  C27  109.78  3.000
 C1Q  H26A  C26  C25  111.11  3.000
 C1Q  H26   C26  C25  107.80  3.000
 C1Q  C27   C26  C25  111.77  3.000
 C1Q  H27A  C27  H27  106.59  3.000
 C1Q  H27A  C27  C28  109.32  3.000
 C1Q  H27   C27  C28  109.52  3.000
 C1Q  H27A  C27  C26  109.22  3.000
 C1Q  H27   C27  C26  109.28  3.000
 C1Q  C28   C27  C26  112.73  3.000
 C1Q  H28A  C28  H28  106.08  3.000
 C1Q  H28A  C28  C29  109.50  3.000
 C1Q  H28   C28  C29  109.47  3.000
 C1Q  H28A  C28  C27  109.67  3.000
 C1Q  H28   C28  C27  109.50  3.000
 C1Q  C29   C28  C27  112.43  3.000
 C1Q  H29A  C29  H29  105.91  3.000
 C1Q  H29A  C29  C30  109.13  3.000
 C1Q  H29   C29  C30  109.38  3.000
 C1Q  H29A  C29  C28  109.12  3.000
 C1Q  H29   C29  C28  109.39  3.000
 C1Q  C30   C29  C28  113.62  3.000
 C1Q  H30A  C30  H30  106.00  3.000
 C1Q  H30A  C30  C31  109.52  3.000
 C1Q  H30   C30  C31  109.36  3.000
 C1Q  H30A  C30  C29  109.52  3.000
 C1Q  H30   C30  C29  109.31  3.000
 C1Q  C31   C30  C29  112.90  3.000
 C1Q  H31A  C31  H31  105.89  3.000
 C1Q  H31A  C31  C32  109.17  3.000
 C1Q  H31   C31  C32  109.37  3.000
 C1Q  H31A  C31  C30  109.15  3.000
 C1Q  H31   C31  C30  109.41  3.000
 C1Q  C32   C31  C30  113.55  3.000
 C1Q  H32A  C32  H32  106.01  3.000
 C1Q  H32A  C32  C33  109.47  3.000
 C1Q  H32   C32  C33  109.36  3.000
 C1Q  H32A  C32  C31  109.57  3.000
 C1Q  H32   C32  C31  109.40  3.000
 C1Q  C33   C32  C31  112.81  3.000
 C1Q  H33A  C33  H33  106.10  3.000
 C1Q  H33A  C33  C34  109.22  3.000
 C1Q  H33   C33  C34  109.26  3.000
 C1Q  H33A  C33  C32  109.39  3.000
 C1Q  H33   C33  C32  109.66  3.000
 C1Q  C34   C33  C32  112.99  3.000
 C1Q  H34A  C34  H34  106.51  3.000
 C1Q  H34A  C34  CI   109.88  3.000
 C1Q  H34   C34  CI   109.88  3.000
 C1Q  H34A  C34  C33  109.18  3.000
 C1Q  H34   C34  C33  109.15  3.000
 C1Q  CI    C34  C33  112.09  3.000
 C1Q  CJ1   CI   CJ2  118.29  3.000
 C1Q  CJ1   CI   C34  120.98  3.000
 C1Q  CJ2   CI   C34  120.68  3.000
 C1Q  HJ2   CJ2  CK2  119.54  3.000
 C1Q  HJ2   CJ2  CI   119.46  3.000
 C1Q  CK2   CJ2  CI   121.00  3.000
 C1Q  HK2   CK2  CL   120.06  3.000
 C1Q  HK2   CK2  CJ2  119.80  3.000
 C1Q  CL    CK2  CJ2  120.14  3.000
 C1Q  HL    CL   CK1  120.27  3.000
 C1Q  HL    CL   CK2  120.29  3.000
 C1Q  CK1   CL   CK2  119.45  3.000
 C1Q  HK1   CK1  CJ1  119.79  3.000
 C1Q  HK1   CK1  CL   120.06  3.000
 C1Q  CJ1   CK1  CL   120.15  3.000
 C1Q  HJ1   CJ1  CK1  119.57  3.000
 C1Q  HJ1   CJ1  CI   119.46  3.000
 C1Q  CK1   CJ1  CI   120.98  3.000
 C1Q  HN    N    C17  117.06  3.000
 C1Q  HN    N    C25  118.17  3.000
 C1Q  C17   N    C25  124.71  3.000
 C1Q  H17   C17  C16  109.01  3.000
 C1Q  H17   C17  C18  107.11  3.000
 C1Q  C16   C17  C18  113.21  3.000
 C1Q  H17   C17  N    107.59  3.000
 C1Q  C16   C17  N    111.08  3.000
 C1Q  C18   C17  N    108.62  3.000
 C1Q  H18A  C18  H18  107.66  3.000
 C1Q  H18A  C18  O18  111.20  3.000
 C1Q  H18   C18  O18  110.83  3.000
 C1Q  H18A  C18  C17  107.75  3.000
 C1Q  H18   C18  C17  111.57  3.000
 C1Q  O18   C18  C17  107.82  3.000
 C1Q  C19   O18  C18  115.53  3.000
 C1Q  H19   C19  O19  104.85  3.000
 C1Q  H19   C19  C20  110.35  3.000
 C1Q  O19   C19  C20  109.89  3.000
 C1Q  H19   C19  O18  110.87  3.000
 C1Q  O19   C19  O18  112.77  3.000
 C1Q  C20   C19  O18  108.10  3.000
 C1Q  H20   C20  C21  108.45  3.000
 C1Q  H20   C20  O20  111.01  3.000
 C1Q  C21   C20  O20  108.08  3.000
 C1Q  H20   C20  C19  106.84  3.000
 C1Q  C21   C20  C19  109.69  3.000
 C1Q  O20   C20  C19  112.69  3.000
 C1Q  HO20  O20  C20  108.94  3.000
 C1Q  H21   C21  C22  107.95  3.000
 C1Q  H21   C21  O21  110.63  3.000
 C1Q  C22   C21  O21  107.81  3.000
 C1Q  H21   C21  C20  108.81  3.000
 C1Q  C22   C21  C20  109.71  3.000
 C1Q  O21   C21  C20  111.85  3.000
 C1Q  HO21  O21  C21  108.14  3.000
 C1Q  H22   C22  C23  107.58  3.000
 C1Q  H22   C22  O22  110.91  3.000
 C1Q  C23   C22  O22  109.16  3.000
 C1Q  H22   C22  C21  108.45  3.000
 C1Q  C23   C22  C21  109.07  3.000
 C1Q  O22   C22  C21  111.58  3.000
 C1Q  HO22  O22  C22  107.79  3.000
 C1Q  H23   C23  O19  110.38  3.000
 C1Q  H23   C23  C24  107.50  3.000
 C1Q  O19   C23  C24  107.91  3.000
 C1Q  H23   C23  C22  106.99  3.000
 C1Q  O19   C23  C22  111.53  3.000
 C1Q  C24   C23  C22  112.47  3.000
 C1Q  H24A  C24  H24  107.17  3.000
 C1Q  H24A  C24  O24  111.62  3.000
 C1Q  H24   C24  O24  111.66  3.000
 C1Q  H24A  C24  C23  109.96  3.000
 C1Q  H24   C24  C23  107.83  3.000
 C1Q  O24   C24  C23  108.53  3.000
 C1Q  HO24  O24  C24  107.98  3.000
 C1Q  C23   O19  C19  114.92  3.000
 C1Q  H16   C16  C15  108.86  3.000
 C1Q  H16   C16  O16  105.48  3.000
 C1Q  C15   C16  O16  109.71  3.000
 C1Q  H16   C16  C17  108.54  3.000
 C1Q  C15   C16  C17  113.16  3.000
 C1Q  O16   C16  C17  110.77  3.000
 C1Q  HO16  O16  C16  108.73  3.000
 C1Q  H15   C15  C14  108.37  3.000
 C1Q  H15   C15  O15  104.87  3.000
 C1Q  C14   C15  O15  111.55  3.000
 C1Q  H15   C15  C16  107.31  3.000
 C1Q  C14   C15  C16  111.60  3.000
 C1Q  O15   C15  C16  112.72  3.000
 C1Q  HO15  O15  C15  108.50  3.000
 C1Q  H14A  C14  H14  106.03  3.000
 C1Q  H14A  C14  C13  109.79  3.000
 C1Q  H14   C14  C13  109.03  3.000
 C1Q  H14A  C14  C15  109.30  3.000
 C1Q  H14   C14  C15  109.11  3.000
 C1Q  C13   C14  C15  113.32  3.000
 C1Q  H13A  C13  H13  106.14  3.000
 C1Q  H13A  C13  C12  109.01  3.000
 C1Q  H13   C13  C12  109.31  3.000
 C1Q  H13A  C13  C14  109.28  3.000
 C1Q  H13   C13  C14  110.10  3.000
 C1Q  C12   C13  C14  112.77  3.000
 C1Q  H12A  C12  H12  105.97  3.000
 C1Q  H12A  C12  C11  109.47  3.000
 C1Q  H12   C12  C11  109.30  3.000
 C1Q  H12A  C12  C13  109.59  3.000
 C1Q  H12   C12  C13  109.34  3.000
 C1Q  C11   C12  C13  112.93  3.000
 C1Q  H11A  C11  H11  105.91  3.000
 C1Q  H11A  C11  C10  109.12  3.000
 C1Q  H11   C11  C10  109.43  3.000
 C1Q  H11A  C11  C12  109.14  3.000
 C1Q  H11   C11  C12  109.39  3.000
 C1Q  C10   C11  C12  113.57  3.000
 C1Q  H10A  C10  H10  105.99  3.000
 C1Q  H10A  C10  C9   109.50  3.000
 C1Q  H10   C10  C9   109.29  3.000
 C1Q  H10A  C10  C11  109.56  3.000
 C1Q  H10   C10  C11  109.25  3.000
 C1Q  C9    C10  C11  113.00  3.000
 C1Q  H9A   C9   H9   105.89  3.000
 C1Q  H9A   C9   C8   109.15  3.000
 C1Q  H9    C9   C8   109.40  3.000
 C1Q  H9A   C9   C10  109.11  3.000
 C1Q  H9    C9   C10  109.39  3.000
 C1Q  C8    C9   C10  113.61  3.000
 C1Q  H8A   C8   H8   105.98  3.000
 C1Q  H8A   C8   C7   109.45  3.000
 C1Q  H8    C8   C7   109.30  3.000
 C1Q  H8A   C8   C9   109.54  3.000
 C1Q  H8    C8   C9   109.28  3.000
 C1Q  C7    C8   C9   113.03  3.000
 C1Q  H7A   C7   H7   105.89  3.000
 C1Q  H7A   C7   C6   109.21  3.000
 C1Q  H7    C7   C6   109.38  3.000
 C1Q  H7A   C7   C8   109.13  3.000
 C1Q  H7    C7   C8   109.38  3.000
 C1Q  C6    C7   C8   113.56  3.000
 C1Q  H6A   C6   H6   105.97  3.000
 C1Q  H6A   C6   C5   109.40  3.000
 C1Q  H6    C6   C5   109.31  3.000
 C1Q  H6A   C6   C7   109.49  3.000
 C1Q  H6    C6   C7   109.31  3.000
 C1Q  C5    C6   C7   113.10  3.000
 C1Q  H5A   C5   H5   105.91  3.000
 C1Q  H5A   C5   C4   109.26  3.000
 C1Q  H5    C5   C4   109.37  3.000
 C1Q  H5A   C5   C6   109.19  3.000
 C1Q  H5    C5   C6   109.36  3.000
 C1Q  C4    C5   C6   113.48  3.000
 C1Q  H4A   C4   H4   105.95  3.000
 C1Q  H4A   C4   C3   109.35  3.000
 C1Q  H4    C4   C3   109.33  3.000
 C1Q  H4A   C4   C5   109.43  3.000
 C1Q  H4    C4   C5   109.34  3.000
 C1Q  C3    C4   C5   113.19  3.000
 C1Q  H3A   C3   H3   105.90  3.000
 C1Q  H3A   C3   C2   109.27  3.000
 C1Q  H3    C3   C2   109.30  3.000
 C1Q  H3A   C3   C4   109.29  3.000
 C1Q  H3    C3   C4   109.38  3.000
 C1Q  C2    C3   C4   113.43  3.000
 C1Q  H2A   C2   H2   106.01  3.000
 C1Q  H2A   C2   C1   109.54  3.000
 C1Q  H2    C2   C1   109.59  3.000
 C1Q  H2A   C2   C3   109.31  3.000
 C1Q  H2    C2   C3   109.28  3.000
 C1Q  C1    C2   C3   112.88  3.000
 C1Q  H1B   C1   H1A  107.63  3.000
 C1Q  H1B   C1   H1   107.60  3.000
 C1Q  H1A   C1   H1   107.42  3.000
 C1Q  H1B   C1   C2   111.66  3.000
 C1Q  H1A   C1   C2   111.18  3.000
 C1Q  H1    C1   C2   111.15  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
 C1Q  CONST_01  CL   CK2  CJ2  CI      0.00   0.0  0
 C1Q  CONST_02  CL   CK1  CJ1  CI      0.00   0.0  0
 C1Q  CONST_03  CK1  CJ1  CI   CJ2     0.00   0.0  0
 C1Q  CONST_04  CK1  CL   CK2  CJ2     0.00   0.0  0
 C1Q  CONST_05  CJ1  CI   CJ2  CK2     0.00   0.0  0
 C1Q  CONST_06  CJ1  CK1  CL   CK2     0.00   0.0  0
 C1Q  CONST_07  CK2  CJ2  CI   C34   180.00   0.0  0
 C1Q  CONST_08  CK1  CJ1  CI   C34   180.00   0.0  0
 C1Q  CONST_09  HK2  CK2  CJ2  CI    180.00   0.0  0
 C1Q  CONST_10  HK1  CK1  CJ1  CI    180.00   0.0  0
 C1Q  CONST_11  HJ1  CJ1  CI   CJ2   180.00   0.0  0
 C1Q  CONST_12  HL   CL   CK2  CJ2   180.00   0.0  0
 C1Q  CONST_13  HJ2  CJ2  CK2  CL    180.00   0.0  0
 C1Q  CONST_14  C17  N    C25  O25     0.00   0.0  0
 C1Q  CONST_15  C17  N    C25  C26   180.00   0.0  0
 C1Q  CONST_16  HN   N    C25  O25   180.00   0.0  0
 C1Q  Var_01    CJ2  CI   C34  C33    85.29  30.0  2
 C1Q  Var_02    CI   C34  C33  C32  -179.67  30.0  3
 C1Q  Var_03    H18  C18  O18  C19    72.53  30.0  3
 C1Q  Var_04    C27  C26  C25  O25   -49.03  30.0  3
 C1Q  Var_05    C28  C27  C26  C25   179.64  30.0  3
 C1Q  Var_06    C29  C28  C27  C26  -178.29  30.0  3
 C1Q  Var_07    C30  C29  C28  C27   179.08  30.0  3
 C1Q  Var_08    C31  C30  C29  C28  -178.64  30.0  3
 C1Q  Var_09    C32  C31  C30  C29   178.78  30.0  3
 C1Q  Var_10    C33  C32  C31  C30  -179.09  30.0  3
 C1Q  Var_11    C34  C33  C32  C31   179.16  30.0  3
 C1Q  Var_12    C12  C13  C14  C15   174.01  30.0  3
 C1Q  Var_13    C11  C12  C13  C14  -179.99  30.0  3
 C1Q  Var_14    C10  C11  C12  C13   177.54  30.0  3
 C1Q  Var_15    C9   C10  C11  C12  -179.19  30.0  3
 C1Q  Var_16    C8   C9   C10  C11   178.05  30.0  3
 C1Q  Var_17    C7   C8   C9   C10  -179.06  30.0  3
 C1Q  Var_18    C6   C7   C8   C9    178.58  30.0  3
 C1Q  Var_19    C5   C6   C7   C8   -179.21  30.0  3
 C1Q  Var_20    C4   C5   C6   C7    179.16  30.0  3
 C1Q  Var_21    C3   C4   C5   C6   -179.55  30.0  3
 C1Q  Var_22    C2   C3   C4   C5    179.65  30.0  3
 C1Q  Var_23    C1   C2   C3   C4   -179.99  30.0  3
 C1Q  Var_24    H1   C1   C2   C3    -59.11  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
 C1Q  chir_01  C17  N    C18  C16  negativ
 C1Q  chir_02  C19  O18  O19  C20  negativ
 C1Q  chir_03  C20  O20  C19  C21  negativ
 C1Q  chir_04  C21  O21  C20  C22  positiv
 C1Q  chir_05  C22  O22  C23  C21  negativ
 C1Q  chir_06  C23  O19  C22  C24  negativ
 C1Q  chir_07  C16  O16  C17  C15  negativ
 C1Q  chir_08  C15  O15  C16  C14  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
 C1Q  plan-1  C34  0.020
 C1Q  plan-1  CI   0.020
 C1Q  plan-1  CJ2  0.020
 C1Q  plan-1  CK2  0.020
 C1Q  plan-1  CL   0.020
 C1Q  plan-1  CK1  0.020
 C1Q  plan-1  CJ1  0.020
 C1Q  plan-1  HJ2  0.020
 C1Q  plan-1  HK2  0.020
 C1Q  plan-1  HL   0.020
 C1Q  plan-1  HK1  0.020
 C1Q  plan-1  HJ1  0.020
 C1Q  plan-2  O25  0.020
 C1Q  plan-2  C25  0.020
 C1Q  plan-2  C26  0.020
 C1Q  plan-2  N    0.020
 C1Q  plan-2  C17  0.020
 C1Q  plan-2  HN   0.020

