# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Sat Jun 27 17:51:33 2020
#   Inital geometry file: a 179 line input string
#   Ligand name: (2~{S})-6-azanyl-2-[[(2~{S})-3-cyclohexyl-1-oxidanylidene-1-[[(1~{R},2~{S},4~{R})-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]amino]propan-2-yl]sulfamoylamino]hexanoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC1(C)[C@@H]2CC[C@@]1(C)[C@H](C2)NC(=O)[C@H](CC3CCCCC3)N[S](=O)(=O)N[C@@H](CCCCN)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
 T4F  T4F  '(2~{S})-6-azanyl-2-[[(2~{S})-3-cyclohexyl-1-oxidanylidene-1-[[(1~{R},2~{S},4~{R})-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]amino]propan-2-yl]sulfamoylamino]hexanoic acid'  ligand  80  35  .  2021-08-23  2021-08-23  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_T4F
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
 T4F  C1   C  CH1    0  -0.259   1.9295  -3.0374  -0.9442
 T4F  C2   C  CH2    0  -0.430   1.9909  -3.0756   0.5831
 T4F  C3   C  CH2    0  -0.429   3.3653  -3.5053   1.0865
 T4F  C7   C  CH2    0  -0.399   0.5482  -2.6497  -1.4700
 T4F  C8   C  CH1    0  -0.241   0.0509  -1.2847  -0.9998
 T4F  C9   C  C      0   0.563   1.0342  -0.1877  -1.4186
 T4F  C10  C  CT     0  -0.030   4.3420   2.7893   0.3294
 T4F  C11  C  CH2    0  -0.454   3.4116   1.0026   1.6194
 T4F  C12  C  CT     0  -0.034   3.7532   1.3579   0.1649
 T4F  C13  C  CH3    0  -0.668   4.6641   3.4999  -0.9859
 T4F  C14  C  CH1    0  -0.231  -2.7141   0.8692   0.6163
 T4F  C15  C  C      0   0.490  -1.4357   1.4459   1.2778
 T4F  C16  C  CH2    0  -0.449   2.9014   2.3383   2.2113
 T4F  C21  C  CH3    0  -0.663   5.6068   2.8554   1.1856
 T4F  C22  C  CH1    0  -0.048   2.4171   1.6651  -0.5685
 T4F  C24  C  CH1    0  -0.216   3.0826   3.3255   1.0452
 T4F  C23  C  CH2    0  -0.489   1.9736   3.0228   0.0353
 T4F  N1   N  NH1    0  -0.669   1.4303   0.6183  -0.4290
 T4F  O1   O  O      0  -0.505   1.4118  -0.1119  -2.5819
 T4F  C4   C  CH2    0  -0.428   3.7887  -4.8458   0.4967
 T4F  C5   C  CH2    0  -0.433   3.7293  -4.8191  -1.0263
 T4F  C6   C  CH2    0  -0.407   2.3527  -4.3890  -1.5211
 T4F  N2   N  NC1    0  -0.743  -1.2560  -0.9193  -1.5462
 T4F  S1   S  S      0   1.506  -2.6264  -1.4343  -0.7639
 T4F  O2   O  OS     0  -0.667  -3.7118  -1.0200  -1.6338
 T4F  O3   O  OS     0  -0.669  -2.5379  -2.8313  -0.3645
 T4F  N3   N  NC1    0  -0.728  -2.6909  -0.5912   0.6264
 T4F  C17  C  CH2    0  -0.398  -3.9692   1.3901   1.3184
 T4F  C18  C  CH2    0  -0.414  -5.2780   0.8794   0.7345
 T4F  N4   N  NH2    0  -0.801  -8.9416   1.5131   1.6037
 T4F  H1   H  HCH1   0   0.223   2.6573  -2.2934  -1.2938
 T4F  H2   H  HCH2   0   0.224   1.7460  -2.0968   1.0049
 T4F  H3   H  HCH2   0   0.211   1.2274  -3.7702   0.9543
 T4F  H4   H  HCH2   0   0.209   4.1027  -2.7398   0.8177
 T4F  H5   H  HCH2   0   0.227   3.3623  -3.5561   2.1780
 T4F  H7   H  HCH2   0   0.227   0.5655  -2.6589  -2.5638
 T4F  H8   H  HCH2   0   0.239  -0.1776  -3.4054  -1.1610
 T4F  H9   H  HCH1   0   0.260  -0.0448  -1.2769   0.0868
 T4F  H10  H  HCH2   0   0.231   2.6837   0.1928   1.6909
 T4F  H11  H  HCH2   0   0.235   4.3025   0.6449   2.1390
 T4F  H12  H  HCH3   0   0.233   3.8642   3.4728  -1.7237
 T4F  H13  H  HCH3   0   0.227   4.8927   4.5512  -0.7981
 T4F  H14  H  HCH3   0   0.226   5.5476   3.0607  -1.4549
 T4F  H15  H  HCH1   0   0.254  -2.7278   1.2168  -0.4214
 T4F  H16  H  HCH2   0   0.232   1.8552   2.2773   2.5193
 T4F  H17  H  HCH2   0   0.230   3.4755   2.6354   3.0909
 T4F  H20  H  HCH2   0   0.185  -7.8350   1.0886  -0.1862
 T4F  H21  H  HCH2   0   0.210  -7.8346  -0.1538   1.0503
 T4F  H22  H  HCH3   0   0.225   6.4242   2.3032   0.7166
 T4F  H23  H  HCH3   0   0.226   5.9345   3.8926   1.2858
 T4F  H24  H  HCH3   0   0.232   5.4824   2.4615   2.1929
 T4F  H25  H  HCH1   0   0.250   2.6107   1.7660  -1.6364
 T4F  H26  H  HCH1   0   0.215   3.1305   4.3729   1.3514
 T4F  H30  H  HCH2   0   0.238   1.9001   3.7883  -0.7394
 T4F  H31  H  HCH2   0   0.266   0.9936   2.9642   0.5111
 T4F  H32  H  HNH1   0   0.429   0.9117   0.5695   0.4467
 T4F  H33  H  HCH2   0   0.225   4.7958  -5.1052   0.8324
 T4F  H34  H  HCH2   0   0.207   3.1248  -5.6326   0.8721
 T4F  H35  H  HCH2   0   0.208   4.4836  -4.1213  -1.4067
 T4F  H36  H  HCH2   0   0.226   3.9843  -5.8004  -1.4341
 T4F  H37  H  HCH2   0   0.206   1.6089  -5.1451  -1.2405
 T4F  H38  H  HCH2   0   0.224   2.3451  -4.3400  -2.6138
 T4F  H39  H  HNC1   0   0.407  -1.3363  -1.0398  -2.5514
 T4F  H40  H  HNC1   0   0.403  -2.0521  -0.9526   1.3309
 T4F  H41  H  HCH2   0   0.214  -3.9198   1.1261   2.3808
 T4F  H42  H  HCH2   0   0.226  -3.9489   2.4807   1.2719
 T4F  H43  H  HCH2   0   0.213  -5.3113  -0.2113   0.8030
 T4F  H44  H  HCH2   0   0.209  -5.3258   1.1171  -0.3331
 T4F  H45  H  HNH2   0   0.336  -8.9914   2.5021   1.3909
 T4F  H46  H  HNH2   0   0.344  -9.8006   1.1157   1.2454
 T4F  O5   O  OC    -1  -0.580  -1.3698   2.6815   1.3228
 T4F  C19  C  CH2    0  -0.426  -6.4914   1.4685   1.4424
 T4F  O4   O  O      0  -0.602  -0.5942   0.6244   1.7133
 T4F  C25  C  CH3    0  -0.692   4.6024   0.3291  -0.5456
 T4F  C20  C  CH2    0  -0.271  -7.8064   0.9296   0.9022
 T4F  H18  H  HCH2   0   0.209  -6.4782   2.5599   1.3405
 T4F  H19  H  HCH2   0   0.210  -6.4336   1.2605   2.5157
 T4F  H27  H  HCH3   0   0.225   5.5280   0.1269  -0.0029
 T4F  H28  H  HCH3   0   0.235   4.0707  -0.6206  -0.6362
 T4F  H29  H  HCH3   0   0.225   4.8649   0.6519  -1.5550

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
 T4F  C13  C10  single  1.529  0.020  1.529
 T4F  C21  C10  single  1.529  0.020  1.529
 T4F  C10  C12  single  1.556  0.020  1.556
 T4F  C10  C24  single  1.545  0.020  1.545
 T4F  C25  C12  single  1.511  0.020  1.511
 T4F  C12  C22  single  1.555  0.020  1.555
 T4F  C12  C11  single  1.536  0.020  1.536
 T4F  C24  C23  single  1.530  0.020  1.530
 T4F  C24  C16  single  1.539  0.020  1.539
 T4F  C22  C23  single  1.551  0.020  1.551
 T4F  C22  N1   single  1.445  0.020  1.445
 T4F  O1   C9   double  1.225  0.020  1.225
 T4F  C11  C16  single  1.548  0.020  1.548
 T4F  C9   N1   single  1.336  0.020  1.336
 T4F  C9   C8   single  1.532  0.020  1.532
 T4F  O3   S1   double  1.456  0.020  1.456
 T4F  O4   C15  deloc   1.254  0.020  1.254
 T4F  N2   C8   single  1.463  0.020  1.463
 T4F  N2   S1   single  1.660  0.020  1.660
 T4F  C8   C7   single  1.527  0.020  1.527
 T4F  S1   O2   double  1.451  0.020  1.451
 T4F  S1   N3   single  1.627  0.020  1.627
 T4F  O5   C15  deloc   1.238  0.020  1.238
 T4F  C7   C1   single  1.528  0.020  1.528
 T4F  C1   C6   single  1.529  0.020  1.529
 T4F  C1   C2   single  1.529  0.020  1.529
 T4F  C6   C5   single  1.525  0.020  1.525
 T4F  C15  C14  single  1.551  0.020  1.551
 T4F  C5   C4   single  1.524  0.020  1.524
 T4F  N3   C14  single  1.461  0.020  1.461
 T4F  C14  C17  single  1.530  0.020  1.530
 T4F  C2   C3   single  1.525  0.020  1.525
 T4F  C4   C3   single  1.524  0.020  1.524
 T4F  C17  C18  single  1.521  0.020  1.521
 T4F  C18  C19  single  1.523  0.020  1.523
 T4F  N4   C20  single  1.456  0.020  1.456
 T4F  C19  C20  single  1.520  0.020  1.520
 T4F  C1   H1   single  0.970  0.020  1.090
 T4F  C2   H2   single  0.970  0.020  1.090
 T4F  C2   H3   single  0.970  0.020  1.090
 T4F  C3   H4   single  0.970  0.020  1.090
 T4F  C3   H5   single  0.970  0.020  1.090
 T4F  C7   H7   single  0.970  0.020  1.090
 T4F  C7   H8   single  0.970  0.020  1.090
 T4F  C8   H9   single  0.970  0.020  1.090
 T4F  C11  H10  single  0.970  0.020  1.090
 T4F  C11  H11  single  0.970  0.020  1.090
 T4F  C13  H12  single  0.970  0.020  1.090
 T4F  C13  H13  single  0.970  0.020  1.090
 T4F  C13  H14  single  0.970  0.020  1.090
 T4F  C14  H15  single  0.970  0.020  1.090
 T4F  C16  H16  single  0.970  0.020  1.090
 T4F  C16  H17  single  0.970  0.020  1.090
 T4F  C19  H18  single  0.970  0.020  1.090
 T4F  C19  H19  single  0.970  0.020  1.090
 T4F  C20  H20  single  0.970  0.020  1.090
 T4F  C20  H21  single  0.970  0.020  1.090
 T4F  C21  H22  single  0.970  0.020  1.090
 T4F  C21  H23  single  0.970  0.020  1.090
 T4F  C21  H24  single  0.970  0.020  1.090
 T4F  C22  H25  single  0.970  0.020  1.090
 T4F  C24  H26  single  0.970  0.020  1.090
 T4F  C25  H27  single  0.970  0.020  1.090
 T4F  C25  H28  single  0.970  0.020  1.090
 T4F  C25  H29  single  0.970  0.020  1.090
 T4F  C23  H30  single  0.970  0.020  1.090
 T4F  C23  H31  single  0.970  0.020  1.090
 T4F  N1   H32  single  0.860  0.020  1.020
 T4F  C4   H33  single  0.970  0.020  1.090
 T4F  C4   H34  single  0.970  0.020  1.090
 T4F  C5   H35  single  0.970  0.020  1.090
 T4F  C5   H36  single  0.970  0.020  1.090
 T4F  C6   H37  single  0.970  0.020  1.090
 T4F  C6   H38  single  0.970  0.020  1.090
 T4F  N2   H39  single  0.890  0.020  1.040
 T4F  N3   H40  single  0.890  0.020  1.040
 T4F  C17  H41  single  0.970  0.020  1.090
 T4F  C17  H42  single  0.970  0.020  1.090
 T4F  C18  H43  single  0.970  0.020  1.090
 T4F  C18  H44  single  0.970  0.020  1.090
 T4F  N4   H45  single  0.890  0.020  1.040
 T4F  N4   H46  single  0.890  0.020  1.040

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
 T4F  H1   C1   C6   107.18  3.000
 T4F  H1   C1   C7   108.53  3.000
 T4F  C6   C1   C7   110.16  3.000
 T4F  H1   C1   C2   107.96  3.000
 T4F  C6   C1   C2   110.09  3.000
 T4F  C7   C1   C2   112.73  3.000
 T4F  H3   C2   H2   106.28  3.000
 T4F  H3   C2   C3   109.70  3.000
 T4F  H2   C2   C3   109.06  3.000
 T4F  H3   C2   C1   109.02  3.000
 T4F  H2   C2   C1   110.73  3.000
 T4F  C3   C2   C1   111.89  3.000
 T4F  H5   C3   H4   106.21  3.000
 T4F  H5   C3   C4   110.27  3.000
 T4F  H4   C3   C4   109.41  3.000
 T4F  H5   C3   C2   109.89  3.000
 T4F  H4   C3   C2   109.17  3.000
 T4F  C4   C3   C2   111.73  3.000
 T4F  H8   C7   H7   106.70  3.000
 T4F  H8   C7   C8   108.36  3.000
 T4F  H7   C7   C8   108.70  3.000
 T4F  H8   C7   C1   109.13  3.000
 T4F  H7   C7   C1   109.12  3.000
 T4F  C8   C7   C1   114.54  3.000
 T4F  H9   C8   N2   106.96  3.000
 T4F  H9   C8   C9   108.88  3.000
 T4F  N2   C8   C9   107.01  3.000
 T4F  H9   C8   C7   109.98  3.000
 T4F  N2   C8   C7   113.53  3.000
 T4F  C9   C8   C7   110.30  3.000
 T4F  O1   C9   N1   125.05  3.000
 T4F  N1   C9   C8   114.83  3.000
 T4F  O1   C9   C8   120.11  3.000
 T4F  C24  C10  C21  113.58  3.000
 T4F  C24  C10  C13  114.14  3.000
 T4F  C21  C10  C13  106.70  3.000
 T4F  C24  C10  C12   93.43  3.000
 T4F  C21  C10  C12  114.33  3.000
 T4F  C13  C10  C12  114.59  3.000
 T4F  H11  C11  H10  105.67  3.000
 T4F  H11  C11  C16  111.70  3.000
 T4F  H10  C11  C16  113.30  3.000
 T4F  H11  C11  C12  110.19  3.000
 T4F  H10  C11  C12  112.47  3.000
 T4F  C16  C11  C12  103.64  3.000
 T4F  C25  C12  C22  113.30  3.000
 T4F  C22  C12  C11  107.53  3.000
 T4F  C25  C12  C11  114.37  3.000
 T4F  C11  C12  C10  101.35  3.000
 T4F  C22  C12  C10  101.14  3.000
 T4F  C25  C12  C10  117.59  3.000
 T4F  H14  C13  H13  106.95  3.000
 T4F  H14  C13  H12  107.06  3.000
 T4F  H13  C13  H12  107.12  3.000
 T4F  H14  C13  C10  110.65  3.000
 T4F  H13  C13  C10  110.09  3.000
 T4F  H12  C13  C10  114.62  3.000
 T4F  H15  C14  C17  108.47  3.000
 T4F  H15  C14  N3   108.93  3.000
 T4F  C17  C14  N3   110.51  3.000
 T4F  H15  C14  C15  107.25  3.000
 T4F  C17  C14  C15  110.73  3.000
 T4F  N3   C14  C15  110.84  3.000
 T4F  C14  C15  O5   115.50  3.000
 T4F  C14  C15  O4   117.24  3.000
 T4F  O5   C15  O4   127.26  3.000
 T4F  H17  C16  H16  106.96  3.000
 T4F  H17  C16  C24  111.97  3.000
 T4F  H16  C16  C24  111.25  3.000
 T4F  H17  C16  C11  111.70  3.000
 T4F  H16  C16  C11  112.05  3.000
 T4F  C24  C16  C11  103.01  3.000
 T4F  H24  C21  H23  107.03  3.000
 T4F  H24  C21  H22  107.45  3.000
 T4F  H23  C21  H22  107.15  3.000
 T4F  H24  C21  C10  114.07  3.000
 T4F  H23  C21  C10  109.92  3.000
 T4F  H22  C21  C10  110.90  3.000
 T4F  H25  C22  N1   106.44  3.000
 T4F  H25  C22  C23  110.57  3.000
 T4F  N1   C22  C23  113.66  3.000
 T4F  H25  C22  C12  109.13  3.000
 T4F  N1   C22  C12  113.46  3.000
 T4F  C23  C22  C12  103.60  3.000
 T4F  H26  C24  C23  113.99  3.000
 T4F  H26  C24  C16  114.07  3.000
 T4F  C23  C24  C16  106.73  3.000
 T4F  H26  C24  C10  115.29  3.000
 T4F  C16  C24  C10  102.97  3.000
 T4F  C23  C24  C10  102.50  3.000
 T4F  H31  C23  H30  106.66  3.000
 T4F  H31  C23  C24  111.96  3.000
 T4F  H30  C23  C24  112.23  3.000
 T4F  H31  C23  C22  112.32  3.000
 T4F  H30  C23  C22  110.91  3.000
 T4F  C24  C23  C22  102.88  3.000
 T4F  H32  N1   C22  117.72  3.000
 T4F  H32  N1   C9   117.17  3.000
 T4F  C22  N1   C9   124.59  3.000
 T4F  H34  C4   H33  106.42  3.000
 T4F  H34  C4   C5   109.35  3.000
 T4F  H33  C4   C5   110.30  3.000
 T4F  H34  C4   C3   109.30  3.000
 T4F  H33  C4   C3   110.23  3.000
 T4F  C5   C4   C3   111.12  3.000
 T4F  H36  C5   H35  106.36  3.000
 T4F  H36  C5   C6   110.05  3.000
 T4F  H35  C5   C6   109.22  3.000
 T4F  H36  C5   C4   110.37  3.000
 T4F  H35  C5   C4   109.35  3.000
 T4F  C6   C5   C4   111.37  3.000
 T4F  H38  C6   H37  106.36  3.000
 T4F  H38  C6   C5   110.07  3.000
 T4F  H37  C6   C5   109.56  3.000
 T4F  H38  C6   C1   109.59  3.000
 T4F  H37  C6   C1   108.97  3.000
 T4F  C5   C6   C1   112.13  3.000
 T4F  H39  N2   S1   111.37  3.000
 T4F  H39  N2   C8   114.24  3.000
 T4F  S1   N2   C8   118.95  3.000
 T4F  N3   S1   O3   105.38  3.000
 T4F  N3   S1   O2   109.55  3.000
 T4F  O3   S1   O2   118.94  3.000
 T4F  N3   S1   N2   105.94  3.000
 T4F  O2   S1   N2   104.27  3.000
 T4F  O3   S1   N2   112.14  3.000
 T4F  H40  N3   S1   112.51  3.000
 T4F  H40  N3   C14  111.71  3.000
 T4F  S1   N3   C14  120.84  3.000
 T4F  H42  C17  H41  106.32  3.000
 T4F  H42  C17  C18  109.57  3.000
 T4F  H41  C17  C18  109.27  3.000
 T4F  H42  C17  C14  107.79  3.000
 T4F  H41  C17  C14  109.03  3.000
 T4F  C18  C17  C14  114.54  3.000
 T4F  H44  C18  H43  106.04  3.000
 T4F  H44  C18  C17  109.81  3.000
 T4F  H43  C18  C17  109.70  3.000
 T4F  H44  C18  C19  109.54  3.000
 T4F  H43  C18  C19  109.41  3.000
 T4F  C17  C18  C19  112.15  3.000
 T4F  H46  N4   H45  105.51  3.000
 T4F  H46  N4   C20  109.49  3.000
 T4F  H45  N4   C20  109.17  3.000
 T4F  H19  C19  H18  106.23  3.000
 T4F  H19  C19  C18  109.88  3.000
 T4F  H18  C19  C18  109.40  3.000
 T4F  H19  C19  C20  109.07  3.000
 T4F  H18  C19  C20  109.29  3.000
 T4F  C18  C19  C20  112.76  3.000
 T4F  H29  C25  H28  107.30  3.000
 T4F  H29  C25  H27  108.09  3.000
 T4F  H28  C25  H27  107.04  3.000
 T4F  H29  C25  C12  111.62  3.000
 T4F  H28  C25  C12  110.94  3.000
 T4F  H27  C25  C12  111.64  3.000
 T4F  H21  C20  H20  106.04  3.000
 T4F  H21  C20  N4   108.15  3.000
 T4F  H20  C20  N4   113.47  3.000
 T4F  H21  C20  C19  108.98  3.000
 T4F  H20  C20  C19  108.83  3.000
 T4F  N4   C20  C19  111.16  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
 T4F  CONST_01  C22  N1   C9   C8    180.00   0.0  0
 T4F  CONST_02  O1   C9   N1   C22     0.00   0.0  0
 T4F  CONST_03  H32  N1   C9   C8      0.00   0.0  0
 T4F  Var_01    C4   C5   C6   C1     55.56  30.0  1
 T4F  Var_02    C4   C3   C2   C1    -55.24  30.0  1
 T4F  Var_03    C5   C4   C3   C2     54.51  30.0  1
 T4F  Var_04    C6   C5   C4   C3    -54.50  30.0  1
 T4F  Var_05    C24  C16  C11  C12    -2.97  30.0  1
 T4F  Var_06    H12  C13  C10  C12    48.67  30.0  3
 T4F  Var_07    H22  C21  C10  C12    63.92  30.0  3
 T4F  Var_08    O3   S1   N2   C8    -44.41  30.0  3
 T4F  Var_09    C19  C18  C17  C14  -178.03  30.0  3
 T4F  Var_10    C17  C18  C19  C20  -177.97  30.0  1
 T4F  Var_11    N4   C20  C19  C18   179.91  30.0  3
 T4F  Var_12    H45  N4   C20  C19    66.77  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
 T4F  chir_01  C1   C7   C6   C2   positiv
 T4F  chir_02  C8   N2   C9   C7   positiv
 T4F  chir_03  C12  C25  C22  C11  negativ
 T4F  chir_04  C14  N3   C15  C17  positiv
 T4F  chir_05  C22  C12  C23  N1   positiv
 T4F  chir_06  C24  C16  C23  C10  positiv

loop_
_chem_comp_plane_atom.comp_id
_chem_comp_plane_atom.plane_id
_chem_comp_plane_atom.atom_id
_chem_comp_plane_atom.dist_esd
 T4F  plan-1  C8   0.020
 T4F  plan-1  C9   0.020
 T4F  plan-1  C22  0.020
 T4F  plan-1  N1   0.020
 T4F  plan-1  O1   0.020
 T4F  plan-1  H32  0.020
 T4F  plan-2  C14  0.020
 T4F  plan-2  C15  0.020
 T4F  plan-2  O5   0.020
 T4F  plan-2  O4   0.020

