# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat May  2 15:08:37 2020
#   Inital geometry file: a 200 line input string
#   Ligand name: [(2~{S})-3-[[[(2~{R},3~{S},4~{R},5~{R})-5-(6-azanyl-2-oxidanylidene-1,4-dihydropyrimidin-3-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl]oxy-oxidanyl-phosphoryl]oxy-2-hexanoyloxy-propyl] hexanoate
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCCCCC(=O)OC[C@@H](CO[P](O)(=O)O[P](O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)N2CC=C(N)NC2=O)OC(=O)CCCCC
#
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
 FQT  FQT  '[(2~{S})-3-[[[(2~{R},3~{S},4~{R},5~{R})-5-(6-azanyl-2-oxidanylidene-1,4-dihydropyrimidin-3-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl]oxy-oxidanyl-phosphoryl]oxy-2-hexanoyloxy-propyl] hexanoate'  ligand  85  44  .  2021-08-09  2021-08-09  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_FQT
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
 FQT  N01   N  NH2    0  -0.846  -6.6834   5.4827   1.4492
 FQT  C02   C  CR6    0   0.525  -6.3815   4.1479   1.6276
 FQT  C03   C  CR16   0  -0.457  -6.3436   3.4703   2.7784
 FQT  C04   C  C      0  -0.278  -5.8187   2.0726   2.7559
 FQT  N05   N  NR6    0  -0.547  -6.1333   1.4163   1.4809
 FQT  C06   C  CH1    0   0.249  -6.0504  -0.0186   1.4735
 FQT  O13   O  O      0  -0.801  -2.8512  -0.4164  -3.5949
 FQT  O14   O  O2     0  -0.733  -0.9247  -0.3199  -1.8760
 FQT  C08   C  CH1    0  -0.025  -4.8729  -1.6687   0.3172
 FQT  C09   C  CH2    0  -0.145  -4.4226  -1.4434  -1.1117
 FQT  C19   C  CH2    0  -0.136   2.5386   1.0917  -2.0618
 FQT  C20   C  CH1    0  -0.078   3.5196   0.8620  -0.9285
 FQT  C21   C  CH2    0  -0.169   4.8615   1.4870  -1.2345
 FQT  C23   C  C      0   0.610   6.9533   1.6860  -0.1565
 FQT  C28   C  CH2    0  -0.591   3.5044  -2.6632   0.1758
 FQT  C29   C  CH2    0  -0.417   3.1416  -3.4479   1.4256
 FQT  C30   C  CH2    0  -0.410   3.4173  -4.9365   1.2572
 FQT  C31   C  CH2    0  -0.420   3.0675  -5.7514   2.4958
 FQT  C32   C  CH3    0  -0.662   3.3493  -7.2369   2.3200
 FQT  C33   C  CH1    0  -0.030  -6.3284  -2.1129   0.4090
 FQT  C35   C  CH1    0  -0.066  -7.0550  -0.7773   0.6044
 FQT  C37   C  CR6    0   0.714  -6.0230   2.1213   0.3151
 FQT  N39   N  NR16   0  -0.740  -6.0299   3.4864   0.4551
 FQT  O07   O  O2     0  -0.497  -4.7738  -0.4671   1.0770
 FQT  O10   O  O2     0  -0.620  -3.0940  -0.9655  -1.0919
 FQT  O12   O  OP    -1  -0.792  -1.8438  -2.6006  -2.6172
 FQT  O16   O  OP    -1  -0.794  -0.3601   1.9764  -2.8917
 FQT  O17   O  O      0  -0.801   0.4472  -0.2016  -4.0574
 FQT  O18   O  O2     0  -0.609   1.3356   0.4449  -1.7310
 FQT  O22   O  O2     0  -0.461   5.6870   1.2817  -0.0913
 FQT  O24   O  O      0  -0.450   7.4242   2.2174  -1.1304
 FQT  O25   O  O2     0  -0.468   3.7179  -0.5452  -0.7845
 FQT  O27   O  O      0  -0.447   2.7342  -0.6405   1.2285
 FQT  O34   O  OH1    0  -0.675  -6.4871  -2.9383   1.5368
 FQT  O36   O  OH1    0  -0.663  -8.2727  -0.8917   1.2935
 FQT  O38   O  O      0  -0.503  -5.9434   1.6173  -0.7939
 FQT  P11   P  P      0   1.341  -2.2089  -1.1570  -2.4649
 FQT  P15   P  P      0   1.347   0.0954   0.5536  -2.8149
 FQT  H1    H  HNH2   0   0.383  -7.3426   5.6671   0.7052
 FQT  H011  H  HNH2   0   0.384  -6.9793   5.9383   2.2991
 FQT  H031  H  HCR6   0   0.256  -6.6626   3.9152   3.7092
 FQT  H041  H  H      0   0.235  -4.7358   2.0310   2.9387
 FQT  H2    H  H      0   0.252  -6.2900   1.4936   3.5497
 FQT  H061  H  HCH1   0   0.231  -6.2350  -0.3168   2.5134
 FQT  H081  H  HCH1   0   0.241  -4.2204  -2.4245   0.7694
 FQT  H092  H  HCH2   0   0.206  -4.5005  -2.4016  -1.6401
 FQT  H091  H  HCH2   0   0.222  -5.0792  -0.7303  -1.6171
 FQT  H192  H  HCH2   0   0.221   2.3996   2.1719  -2.1857
 FQT  H191  H  HCH2   0   0.214   2.9568   0.7055  -2.9997
 FQT  H201  H  HCH1   0   0.264   3.1161   1.2868  -0.0065
 FQT  H211  H  HCH2   0   0.247   5.3104   1.0325  -2.1213
 FQT  H212  H  HCH2   0   0.251   4.7324   2.5545  -1.4281
 FQT  H282  H  HCH2   0   0.275   2.9322  -3.0294  -0.6836
 FQT  H281  H  HCH2   0   0.270   4.5547  -2.8216  -0.0877
 FQT  H292  H  HCH2   0   0.223   3.7085  -3.0682   2.2804
 FQT  H291  H  HCH2   0   0.225   2.0856  -3.2996   1.6655
 FQT  H301  H  HCH2   0   0.212   2.8515  -5.3191   0.4003
 FQT  H302  H  HCH2   0   0.211   4.4744  -5.0858   1.0109
 FQT  H311  H  HCH2   0   0.212   3.6310  -5.3679   3.3522
 FQT  H312  H  HCH2   0   0.213   2.0106  -5.6045   2.7390
 FQT  H321  H  HCH3   0   0.217   2.7716  -7.6502   1.4910
 FQT  H323  H  HCH3   0   0.216   4.4045  -7.4138   2.1043
 FQT  H322  H  HCH3   0   0.226   3.0939  -7.8041   3.2158
 FQT  H331  H  HCH1   0   0.238  -6.6582  -2.6225  -0.5066
 FQT  H351  H  HCH1   0   0.265  -7.1880  -0.2961  -0.3645
 FQT  H391  H  HNR6   0   0.406  -5.9605   4.0140  -0.4017
 FQT  H341  H  HOH1   0   0.445  -7.3999  -2.8418   1.8354
 FQT  H361  H  HOH1   0   0.466  -8.9721  -1.0643   0.6557
 FQT  C1    C  CH2    0  -0.584   7.6886   1.3987   1.1232
 FQT  C2    C  CH2    0  -0.418   9.1719   1.7254   1.0623
 FQT  C3    C  CH2    0  -0.411   9.8766   1.4164   2.3769
 FQT  C4    C  CH2    0  -0.419  11.3683   1.7234   2.3347
 FQT  C5    C  CH3    0  -0.662  12.0720   1.4126   3.6481
 FQT  H5    H  HCH2   0   0.277   7.2045   1.9679   1.9242
 FQT  H6    H  HCH2   0   0.272   7.5361   0.3468   1.3823
 FQT  H7    H  HCH2   0   0.224   9.6435   1.1561   0.2566
 FQT  H8    H  HCH2   0   0.225   9.3095   2.7816   0.8158
 FQT  H9    H  HCH2   0   0.212   9.4102   1.9884   3.1866
 FQT  H10   H  HCH2   0   0.212   9.7324   0.3606   2.6315
 FQT  H11   H  HCH2   0   0.212  11.8307   1.1508   1.5248
 FQT  H12   H  HCH2   0   0.212  11.5126   2.7778   2.0802
 FQT  H13   H  HCH3   0   0.216  11.6448   1.9900   4.4702
 FQT  H14   H  HCH3   0   0.216  11.9772   0.3558   3.9057
 FQT  H15   H  HCH3   0   0.227  13.1361   1.6456   3.5983
 FQT  C26   C  C      0   0.610   3.2614  -1.1832   0.2920

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
 FQT  C32  C31   single  1.522  0.020  1.522
 FQT  O24  C23   double  1.205  0.020  1.205
 FQT  C23  O22   single  1.331  0.020  1.331
 FQT  C31  C30   single  1.523  0.020  1.523
 FQT  O22  C21   single  1.425  0.020  1.425
 FQT  C30  C29   single  1.523  0.020  1.523
 FQT  C21  C20   single  1.512  0.020  1.512
 FQT  C29  C28   single  1.520  0.020  1.520
 FQT  C20  O25   single  1.428  0.020  1.428
 FQT  C20  C19   single  1.516  0.020  1.516
 FQT  O25  C26   single  1.332  0.020  1.332
 FQT  C28  C26   single  1.504  0.020  1.504
 FQT  C26  O27   double  1.204  0.020  1.204
 FQT  C19  O18   single  1.405  0.020  1.405
 FQT  O13  P11   deloc   1.496  0.020  1.496
 FQT  O18  P15   single  1.651  0.020  1.651
 FQT  O14  P11   single  1.642  0.020  1.642
 FQT  O14  P15   single  1.639  0.020  1.639
 FQT  P11  O10   single  1.645  0.020  1.645
 FQT  P11  O12   deloc   1.497  0.020  1.497
 FQT  P15  O17   deloc   1.496  0.020  1.496
 FQT  P15  O16   deloc   1.496  0.020  1.496
 FQT  O10  C09   single  1.412  0.020  1.412
 FQT  C09  C08   single  1.515  0.020  1.515
 FQT  C08  O07   single  1.425  0.020  1.425
 FQT  C08  C33   single  1.525  0.020  1.525
 FQT  O07  C06   single  1.410  0.020  1.410
 FQT  O34  C33   single  1.407  0.020  1.407
 FQT  C33  C35   single  1.533  0.020  1.533
 FQT  O36  C35   single  1.404  0.020  1.404
 FQT  C06  C35   single  1.530  0.020  1.530
 FQT  C06  N05   single  1.437  0.020  1.437
 FQT  C04  N05   single  1.468  0.020  1.468
 FQT  C04  C03   single  1.493  0.020  1.493
 FQT  N05  C37   single  1.367  0.020  1.367
 FQT  C03  C02   double  1.336  0.020  1.336
 FQT  C37  O38   double  1.221  0.020  1.221
 FQT  C37  N39   single  1.372  0.020  1.372
 FQT  C02  N39   single  1.391  0.020  1.391
 FQT  C02  N01   single  1.380  0.020  1.380
 FQT  N01  H1    single  0.890  0.020  1.040
 FQT  N01  H011  single  0.890  0.020  1.040
 FQT  C03  H031  single  0.930  0.020  1.080
 FQT  C04  H041  single  0.970  0.020  1.090
 FQT  C04  H2    single  0.970  0.020  1.090
 FQT  C06  H061  single  0.970  0.020  1.090
 FQT  C08  H081  single  0.970  0.020  1.090
 FQT  C09  H092  single  0.970  0.020  1.090
 FQT  C09  H091  single  0.970  0.020  1.090
 FQT  C19  H192  single  0.970  0.020  1.090
 FQT  C19  H191  single  0.970  0.020  1.090
 FQT  C20  H201  single  0.970  0.020  1.090
 FQT  C21  H211  single  0.970  0.020  1.090
 FQT  C21  H212  single  0.970  0.020  1.090
 FQT  C28  H282  single  0.970  0.020  1.090
 FQT  C28  H281  single  0.970  0.020  1.090
 FQT  C29  H292  single  0.970  0.020  1.090
 FQT  C29  H291  single  0.970  0.020  1.090
 FQT  C30  H301  single  0.970  0.020  1.090
 FQT  C30  H302  single  0.970  0.020  1.090
 FQT  C31  H311  single  0.970  0.020  1.090
 FQT  C31  H312  single  0.970  0.020  1.090
 FQT  C32  H321  single  0.970  0.020  1.090
 FQT  C32  H323  single  0.970  0.020  1.090
 FQT  C32  H322  single  0.970  0.020  1.090
 FQT  C33  H331  single  0.970  0.020  1.090
 FQT  C35  H351  single  0.970  0.020  1.090
 FQT  N39  H391  single  0.860  0.020  1.020
 FQT  O34  H341  single  0.850  0.020  0.980
 FQT  O36  H361  single  0.850  0.020  0.980
 FQT  C23  C1    single  1.504  0.020  1.504
 FQT  C1   C2    single  1.520  0.020  1.520
 FQT  C2   C3    single  1.523  0.020  1.523
 FQT  C3   C4    single  1.524  0.020  1.524
 FQT  C4   C5    single  1.522  0.020  1.522
 FQT  C1   H5    single  0.970  0.020  1.090
 FQT  C1   H6    single  0.970  0.020  1.090
 FQT  C2   H7    single  0.970  0.020  1.090
 FQT  C2   H8    single  0.970  0.020  1.090
 FQT  C3   H9    single  0.970  0.020  1.090
 FQT  C3   H10   single  0.970  0.020  1.090
 FQT  C4   H11   single  0.970  0.020  1.090
 FQT  C4   H12   single  0.970  0.020  1.090
 FQT  C5   H13   single  0.970  0.020  1.090
 FQT  C5   H14   single  0.970  0.020  1.090
 FQT  C5   H15   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
 FQT  H011  N01  H1    110.26  3.000
 FQT  H011  N01  C02   113.09  3.000
 FQT  H1    N01  C02   114.47  3.000
 FQT  N39   C02  C03   118.53  3.000
 FQT  N39   C02  N01   113.97  3.000
 FQT  C03   C02  N01   127.45  3.000
 FQT  H031  C03  C04   120.17  3.000
 FQT  H031  C03  C02   121.68  3.000
 FQT  C04   C03  C02   118.14  3.000
 FQT  H2    C04  H041  106.55  3.000
 FQT  H2    C04  N05   107.60  3.000
 FQT  H041  C04  N05   109.79  3.000
 FQT  H2    C04  C03   109.54  3.000
 FQT  H041  C04  C03   112.29  3.000
 FQT  N05   C04  C03   110.87  3.000
 FQT  C37   N05  C06   120.39  3.000
 FQT  C37   N05  C04   119.53  3.000
 FQT  C06   N05  C04   116.01  3.000
 FQT  H061  C06  O07   109.41  3.000
 FQT  H061  C06  C35   107.04  3.000
 FQT  O07   C06  C35   106.08  3.000
 FQT  H061  C06  N05   104.88  3.000
 FQT  C35   C06  N05   117.40  3.000
 FQT  O07   C06  N05   111.79  3.000
 FQT  P15   O14  P11   123.58  3.000
 FQT  H081  C08  O07   108.66  3.000
 FQT  H081  C08  C33   110.03  3.000
 FQT  O07   C08  C33   106.26  3.000
 FQT  H081  C08  C09   108.34  3.000
 FQT  C33   C08  C09   112.57  3.000
 FQT  O07   C08  C09   110.90  3.000
 FQT  H091  C09  H092  107.73  3.000
 FQT  H091  C09  O10   110.54  3.000
 FQT  H092  C09  O10   111.67  3.000
 FQT  H091  C09  C08   110.76  3.000
 FQT  H092  C09  C08   107.66  3.000
 FQT  O10   C09  C08   108.47  3.000
 FQT  H191  C19  H192  107.37  3.000
 FQT  H191  C19  O18   111.44  3.000
 FQT  H192  C19  O18   111.81  3.000
 FQT  H191  C19  C20   109.81  3.000
 FQT  H192  C19  C20   108.41  3.000
 FQT  O18   C19  C20   107.95  3.000
 FQT  H201  C20  O25   110.44  3.000
 FQT  H201  C20  C21   109.75  3.000
 FQT  O25   C20  C21   107.73  3.000
 FQT  H201  C20  C19   109.45  3.000
 FQT  O25   C20  C19   108.33  3.000
 FQT  C21   C20  C19   111.13  3.000
 FQT  H212  C21  H211  108.12  3.000
 FQT  H212  C21  O22   110.57  3.000
 FQT  H211  C21  O22   110.68  3.000
 FQT  H212  C21  C20   109.57  3.000
 FQT  H211  C21  C20   110.91  3.000
 FQT  O22   C21  C20   107.00  3.000
 FQT  C1    C23  O24   125.51  3.000
 FQT  C1    C23  O22   111.44  3.000
 FQT  O24   C23  O22   123.04  3.000
 FQT  H281  C28  H282  105.31  3.000
 FQT  H281  C28  C29   110.63  3.000
 FQT  H282  C28  C29   110.35  3.000
 FQT  H281  C28  C26   108.42  3.000
 FQT  H282  C28  C26   107.77  3.000
 FQT  C29   C28  C26   113.95  3.000
 FQT  H291  C29  H292  106.39  3.000
 FQT  H291  C29  C30   109.37  3.000
 FQT  H292  C29  C30   109.38  3.000
 FQT  H291  C29  C28   109.94  3.000
 FQT  H292  C29  C28   109.86  3.000
 FQT  C30   C29  C28   111.75  3.000
 FQT  H302  C30  H301  105.95  3.000
 FQT  H302  C30  C31   109.35  3.000
 FQT  H301  C30  C31   109.30  3.000
 FQT  H302  C30  C29   109.43  3.000
 FQT  H301  C30  C29   109.53  3.000
 FQT  C31   C30  C29   113.04  3.000
 FQT  H312  C31  H311  106.04  3.000
 FQT  H312  C31  C32   109.60  3.000
 FQT  H311  C31  C32   109.70  3.000
 FQT  H312  C31  C30   109.30  3.000
 FQT  H311  C31  C30   109.30  3.000
 FQT  C32   C31  C30   112.68  3.000
 FQT  H322  C32  H323  107.72  3.000
 FQT  H322  C32  H321  107.64  3.000
 FQT  H323  C32  H321  107.46  3.000
 FQT  H322  C32  C31   111.67  3.000
 FQT  H323  C32  C31   111.10  3.000
 FQT  H321  C32  C31   111.06  3.000
 FQT  H331  C33  O34   111.24  3.000
 FQT  H331  C33  C35   111.60  3.000
 FQT  O34   C33  C35   110.83  3.000
 FQT  H331  C33  C08   111.82  3.000
 FQT  C35   C33  C08   101.91  3.000
 FQT  O34   C33  C08   109.09  3.000
 FQT  H351  C35  O36   111.50  3.000
 FQT  H351  C35  C33   109.22  3.000
 FQT  O36   C35  C33   113.75  3.000
 FQT  H351  C35  C06   111.48  3.000
 FQT  O36   C35  C06   109.34  3.000
 FQT  C33   C35  C06   101.14  3.000
 FQT  O38   C37  N39   120.24  3.000
 FQT  N39   C37  N05   115.20  3.000
 FQT  O38   C37  N05   124.55  3.000
 FQT  H391  N39  C37   115.68  3.000
 FQT  H391  N39  C02   118.99  3.000
 FQT  C37   N39  C02   124.07  3.000
 FQT  C08   O07  C06   110.80  3.000
 FQT  P11   O10  C09   117.08  3.000
 FQT  P15   O18  C19   117.28  3.000
 FQT  C23   O22  C21   117.92  3.000
 FQT  C26   O25  C20   120.39  3.000
 FQT  H341  O34  C33   107.22  3.000
 FQT  H361  O36  C35   108.66  3.000
 FQT  O12   P11  O10   109.18  3.000
 FQT  O12   P11  O14   109.71  3.000
 FQT  O10   P11  O14    93.56  3.000
 FQT  O12   P11  O13   120.36  3.000
 FQT  O10   P11  O13   109.99  3.000
 FQT  O14   P11  O13   110.75  3.000
 FQT  O18   P15  O17   109.60  3.000
 FQT  O17   P15  O16   120.61  3.000
 FQT  O18   P15  O16   108.97  3.000
 FQT  O16   P15  O14   110.29  3.000
 FQT  O17   P15  O14   110.68  3.000
 FQT  O18   P15  O14    93.23  3.000
 FQT  H6    C1   H5    105.35  3.000
 FQT  H6    C1   C2    110.62  3.000
 FQT  H5    C1   C2    110.42  3.000
 FQT  H6    C1   C23   108.49  3.000
 FQT  H5    C1   C23   107.88  3.000
 FQT  C2    C1   C23   113.71  3.000
 FQT  H8    C2   H7    106.42  3.000
 FQT  H8    C2   C3    109.41  3.000
 FQT  H7    C2   C3    109.31  3.000
 FQT  H8    C2   C1    109.85  3.000
 FQT  H7    C2   C1    109.78  3.000
 FQT  C3    C2   C1    111.92  3.000
 FQT  H10   C3   H9    105.98  3.000
 FQT  H10   C3   C4    109.24  3.000
 FQT  H9    C3   C4    109.40  3.000
 FQT  H10   C3   C2    109.58  3.000
 FQT  H9    C3   C2    109.57  3.000
 FQT  C4    C3   C2    112.84  3.000
 FQT  H12   C4   H11   106.04  3.000
 FQT  H12   C4   C5    109.66  3.000
 FQT  H11   C4   C5    109.66  3.000
 FQT  H12   C4   C3    109.25  3.000
 FQT  H11   C4   C3    109.20  3.000
 FQT  C5    C4   C3    112.81  3.000
 FQT  H15   C5   H14   107.60  3.000
 FQT  H15   C5   H13   107.65  3.000
 FQT  H14   C5   H13   107.47  3.000
 FQT  H15   C5   C4    111.60  3.000
 FQT  H14   C5   C4    111.17  3.000
 FQT  H13   C5   C4    111.15  3.000
 FQT  O27   C26  O25   124.25  3.000
 FQT  O27   C26  C28   125.05  3.000
 FQT  O25   C26  C28   110.70  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
 FQT  CONST_01  N05   C37  N39  C02     0.00   0.0  0
 FQT  CONST_04  N39   C37  N05  C06   180.00   0.0  0
 FQT  CONST_06  O38   C37  N39  C02   180.00   0.0  0
 FQT  CONST_08  O38   C37  N05  C06     0.00   0.0  0
 FQT  CONST_09  H391  N39  C02  C03   180.00   0.0  0
 FQT  CONST_11  H011  N01  C02  C03     0.00   0.0  0
 FQT  Var_01    H041  C04  C03  C02    90.81  30.0  1
 FQT  Var_02    O12   P11  O10  C09   -72.86  30.0  2
 FQT  Var_03    O17   P15  O18  C19    67.66  30.0  3
 FQT  Var_04    C28   C26  O25  C20   176.11  30.0  3
 FQT  Var_05    O24   C23  O22  C21     0.29  30.0  1
 FQT  Var_06    C3    C2   C1   C23  -179.87  30.0  3
 FQT  Var_07    C30   C29  C28  C26  -179.55  30.0  1
 FQT  Var_08    C31   C30  C29  C28   179.83  30.0  2
 FQT  Var_09    C32   C31  C30  C29  -179.86  30.0  1
 FQT  Var_10    O25   C26  C28  C29   174.06  30.0  3
 FQT  Var_11    C2    C1   C23  O22   174.80  30.0  3
 FQT  Var_12    C4    C3   C2   C1    179.43  30.0  3
 FQT  Var_13    C5    C4   C3   C2   -179.92  30.0  3
 FQT  Var_14    H211  C21  O22  C23    55.39  30.0  3
 FQT  Var_15    H321  C32  C31  C30   -59.89  30.0  3
 FQT  Var_16    H092  C09  O10  P11    40.03  30.0  3
 FQT  Var_17    H192  C19  O18  P15    60.63  30.0  1
 FQT  Var_18    H13   C5   C4   C3    -59.43  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
 FQT  chir_01  C06  O07  C35  N05  positiv
 FQT  chir_02  C08  O07  C09  C33  positiv
 FQT  chir_03  C20  C21  O25  C19  positiv
 FQT  chir_04  C33  C08  O34  C35  negativ
 FQT  chir_05  C35  O36  C33  C06  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
 FQT  plan-1  N01   0.020
 FQT  plan-1  C02   0.020
 FQT  plan-1  C03   0.020
 FQT  plan-1  C04   0.020
 FQT  plan-1  N05   0.020
 FQT  plan-1  C06   0.020
 FQT  plan-1  C37   0.020
 FQT  plan-1  N39   0.020
 FQT  plan-1  O38   0.020
 FQT  plan-1  H1    0.020
 FQT  plan-1  H011  0.020
 FQT  plan-1  H391  0.020
 FQT  plan-2  C23   0.020
 FQT  plan-2  O22   0.020
 FQT  plan-2  O24   0.020
 FQT  plan-2  C1    0.020
 FQT  plan-3  C28   0.020
 FQT  plan-3  O25   0.020
 FQT  plan-3  O27   0.020
 FQT  plan-3  C26   0.020

