# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon Aug  2 03:04:34 2021
#   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  81  35  .  2021-08-23  2022-11-17
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

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  -0.261  66.9602  40.1879  44.9733
 T4F  C2   C  CH2   0  -0.421  66.1446  40.8596  46.0800
 T4F  C3   C  CH2   0  -0.434  66.5375  42.3188  46.2879
 T4F  C7   C  CH2   0  -0.424  66.6285  38.7030  44.8224
 T4F  C8   C  CH1   0  -0.231  65.1892  38.4068  44.3995
 T4F  C9   C  C     0   0.564  64.9222  38.9912  43.0103
 T4F  C10  C  CT    0  -0.041  63.4781  42.8101  40.5730
 T4F  C11  C  CH2   0  -0.461  64.3856  42.9551  42.7882
 T4F  C12  C  CT    0  -0.033  64.4791  42.0880  41.5213
 T4F  C13  C  CH3   0  -0.664  63.2098  42.0892  39.2507
 T4F  C14  C  CH1   0  -0.159  61.4090  37.0085  45.8059
 T4F  C15  C  C     0   0.557  60.9782  38.3410  45.2215
 T4F  C16  C  CH2   0  -0.445  62.8992  43.3843  42.8384
 T4F  C20  C  CH2   0  -0.293  57.7652  37.2294  49.3820
 T4F  C21  C  CH3   0  -0.660  63.8790  44.2409  40.2176
 T4F  C22  C  CH1   0  -0.038  63.7131  40.7723  41.8029
 T4F  C24  C  CH1   0  -0.215  62.3111  42.7226  41.5831
 T4F  C23  C  CH2   0  -0.460  62.2316  41.2197  41.8675
 T4F  N1   N  NH1   0  -0.633  64.1312  40.0697  42.9935
 T4F  O1   O  O     0  -0.488  65.4411  38.4945  42.0222
 T4F  C4   C  CH2   0  -0.428  68.0303  42.4646  46.5548
 T4F  C5   C  CH2   0  -0.432  68.8461  41.8161  45.4421
 T4F  C6   C  CH2   0  -0.412  68.4552  40.3556  45.2458
 T4F  N2   N  NC1   0  -0.730  64.9931  36.9623  44.3987
 T4F  S1   S  S     0   1.513  63.4574  36.3988  44.2256
 T4F  O2   O  OS    0  -0.647  63.5827  34.9666  44.0240
 T4F  O3   O  OS    0  -0.649  62.6599  37.1599  43.2743
 T4F  N3   N  NC1   0  -0.760  62.8488  36.8151  45.6959
 T4F  C17  C  CH2   0  -0.469  61.0349  36.9490  47.2924
 T4F  C18  C  CH2   0  -0.449  59.5538  37.1782  47.5686
 T4F  N4   N  NH2   0  -0.804  56.8065  36.4307  48.6307
 T4F  H1   H  HCH1  0   0.227  66.7405  40.6997  44.0266
 T4F  H2   H  HCH2  0   0.208  65.0732  40.8046  45.8658
 T4F  H3   H  HCH2  0   0.219  66.2936  40.3032  47.0128
 T4F  H4   H  HCH2  0   0.213  66.2723  42.8950  45.3948
 T4F  H5   H  HCH2  0   0.230  65.9570  42.7426  47.1108
 T4F  H6   H  HOH1  0   0.480  61.3916  40.1780  45.2687
 T4F  H7   H  HCH2  0   0.248  66.8141  38.1945  45.7729
 T4F  H8   H  HCH2  0   0.242  67.3049  38.2543  44.0880
 T4F  H9   H  HCH1  0   0.276  64.5023  38.8212  45.1412
 T4F  H10  H  HCH2  0   0.231  64.7127  42.4145  43.6794
 T4F  H11  H  HCH2  0   0.240  65.0498  43.8181  42.7085
 T4F  H12  H  HCH3  0   0.234  62.9077  41.0482  39.3524
 T4F  H13  H  HCH3  0   0.229  62.4130  42.5985  38.7040
 T4F  H14  H  HCH3  0   0.229  64.0982  42.1095  38.6166
 T4F  H15  H  HCH1  0   0.289  60.8421  36.2319  45.2840
 T4F  H16  H  HCH2  0   0.239  62.7956  44.4698  42.8102
 T4F  H17  H  HCH2  0   0.227  62.3911  43.0490  43.7458
 T4F  H18  H  HCH2  0   0.218  59.3749  35.8130  49.2264
 T4F  H19  H  HCH2  0   0.220  59.8696  37.4349  49.6799
 T4F  H20  H  HCH2  0   0.189  57.6302  38.3137  49.2524
 T4F  H21  H  HCH2  0   0.225  57.6127  37.0286  50.4449
 T4F  H22  H  HCH3  0   0.233  64.1145  44.8664  41.0772
 T4F  H23  H  HCH3  0   0.226  64.7553  44.2434  39.5659
 T4F  H24  H  HCH3  0   0.228  63.0695  44.7310  39.6728
 T4F  H25  H  HCH1  0   0.261  63.8695  40.0812  40.9747
 T4F  H26  H  HCH1  0   0.224  61.3683  43.1584  41.2465
 T4F  H30  H  HCH2  0   0.218  61.7846  41.0133  42.8438
 T4F  H31  H  HCH2  0   0.256  61.6276  40.6824  41.1359
 T4F  H32  H  HNH1  0   0.370  63.7103  40.3442  43.8649
 T4F  H33  H  HCH2  0   0.209  68.2771  41.9879  47.5096
 T4F  H34  H  HCH2  0   0.227  68.2955  43.5197  46.6568
 T4F  H35  H  HCH2  0   0.228  69.9141  41.8895  45.6618
 T4F  H36  H  HCH2  0   0.208  68.6847  42.3661  44.5084
 T4F  H37  H  HCH2  0   0.209  68.7193  39.7869  46.1458
 T4F  H38  H  HCH2  0   0.229  69.0301  39.9194  44.4241
 T4F  H39  H  HNC1  0   0.415  65.6315  36.4611  43.7872
 T4F  H40  H  HNC1  0   0.425  63.2694  36.2939  46.4580
 T4F  H41  H  HCH2  0   0.261  61.3158  35.9554  47.6537
 T4F  H42  H  HCH2  0   0.253  61.6387  37.6715  47.8476
 T4F  H43  H  HCH2  0   0.229  59.2808  38.2146  47.3485
 T4F  H44  H  HCH2  0   0.230  58.9609  36.5480  46.8995
 T4F  H45  H  HNH2  0   0.347  55.8693  36.6500  48.9430
 T4F  H46  H  HNH2  0   0.343  56.8312  36.6972  47.6545
 T4F  O4   O  O     0  -0.431  59.9609  38.4903  44.5967
 T4F  O5   O  OH1   0  -0.588  61.7871  39.3408  45.5539
 T4F  C19  C  CH2   0  -0.419  59.2006  36.8736  49.0210
 T4F  C25  C  CH3   0  -0.682  65.8928  41.8710  41.0288
 T4F  H27  H  HCH3  0   0.231  66.5080  41.4096  41.8049
 T4F  H28  H  HCH3  0   0.226  65.9246  41.2152  40.1570
 T4F  H29  H  HCH3  0   0.228  66.3677  42.8158  40.7568

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  1.530  0.020  1.530
 T4F  C21  C10  single  1.528  0.020  1.528
 T4F  C10  C12  single  1.557  0.020  1.557
 T4F  C10  C24  single  1.546  0.020  1.546
 T4F  C25  C12  single  1.513  0.020  1.513
 T4F  C12  C22  single  1.548  0.020  1.548
 T4F  C12  C11  single  1.538  0.020  1.538
 T4F  C24  C23  single  1.532  0.020  1.532
 T4F  C24  C16  single  1.536  0.020  1.536
 T4F  C22  C23  single  1.549  0.020  1.549
 T4F  C22  N1   single  1.444  0.020  1.444
 T4F  O1   C9   double  1.222  0.020  1.222
 T4F  C11  C16  single  1.548  0.020  1.548
 T4F  C9   N1   single  1.338  0.020  1.338
 T4F  C9   C8   single  1.531  0.020  1.531
 T4F  O3   S1   double  1.456  0.020  1.456
 T4F  O4   C15  double  1.203  0.020  1.203
 T4F  N2   C8   single  1.458  0.020  1.458
 T4F  N2   S1   single  1.645  0.020  1.645
 T4F  C8   C7   single  1.529  0.020  1.529
 T4F  S1   O2   double  1.452  0.020  1.452
 T4F  S1   N3   single  1.645  0.020  1.645
 T4F  O5   C15  single  1.328  0.020  1.328
 T4F  C7   C1   single  1.529  0.020  1.529
 T4F  C1   C6   single  1.529  0.020  1.529
 T4F  C1   C2   single  1.530  0.020  1.530
 T4F  C6   C5   single  1.525  0.020  1.525
 T4F  C15  C14  single  1.518  0.020  1.518
 T4F  C5   C4   single  1.524  0.020  1.524
 T4F  N3   C14  single  1.457  0.020  1.457
 T4F  C14  C17  single  1.534  0.020  1.534
 T4F  C2   C3   single  1.525  0.020  1.525
 T4F  C4   C3   single  1.523  0.020  1.523
 T4F  C17  C18  single  1.524  0.020  1.524
 T4F  C18  C19  single  1.525  0.020  1.525
 T4F  N4   C20  single  1.457  0.020  1.457
 T4F  C19  C20  single  1.522  0.020  1.522
 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  O5   H6   single  0.850  0.020  0.980
 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   107.34  3.000
 T4F  H1   C1   C7   108.91  3.000
 T4F  C6   C1   C7   109.65  3.000
 T4F  H1   C1   C2   108.19  3.000
 T4F  C6   C1   C2   110.13  3.000
 T4F  C7   C1   C2   112.47  3.000
 T4F  H3   C2   H2   105.91  3.000
 T4F  H3   C2   C3   109.54  3.000
 T4F  H2   C2   C3   109.09  3.000
 T4F  H3   C2   C1   108.67  3.000
 T4F  H2   C2   C1   111.00  3.000
 T4F  C3   C2   C1   112.41  3.000
 T4F  H5   C3   H4   106.34  3.000
 T4F  H5   C3   C4   110.59  3.000
 T4F  H4   C3   C4   109.25  3.000
 T4F  H5   C3   C2   109.69  3.000
 T4F  H4   C3   C2   109.25  3.000
 T4F  C4   C3   C2   111.58  3.000
 T4F  H8   C7   H7   106.71  3.000
 T4F  H8   C7   C8   108.46  3.000
 T4F  H7   C7   C8   108.06  3.000
 T4F  H8   C7   C1   109.29  3.000
 T4F  H7   C7   C1   109.20  3.000
 T4F  C8   C7   C1   114.81  3.000
 T4F  H9   C8   N2   106.96  3.000
 T4F  H9   C8   C9   111.20  3.000
 T4F  N2   C8   C9   110.75  3.000
 T4F  H9   C8   C7   109.30  3.000
 T4F  N2   C8   C7   108.59  3.000
 T4F  C9   C8   C7   109.95  3.000
 T4F  O1   C9   N1   124.68  3.000
 T4F  N1   C9   C8   114.98  3.000
 T4F  O1   C9   C8   120.32  3.000
 T4F  C24  C10  C21  113.77  3.000
 T4F  C24  C10  C13  113.94  3.000
 T4F  C21  C10  C13  106.64  3.000
 T4F  C24  C10  C12   93.51  3.000
 T4F  C21  C10  C12  114.04  3.000
 T4F  C13  C10  C12  114.88  3.000
 T4F  H11  C11  H10  105.57  3.000
 T4F  H11  C11  C16  111.55  3.000
 T4F  H10  C11  C16  113.47  3.000
 T4F  H11  C11  C12  110.39  3.000
 T4F  H10  C11  C12  112.01  3.000
 T4F  C16  C11  C12  103.97  3.000
 T4F  C25  C12  C22  113.56  3.000
 T4F  C22  C12  C11  107.41  3.000
 T4F  C25  C12  C11  113.94  3.000
 T4F  C11  C12  C10  101.61  3.000
 T4F  C22  C12  C10  100.77  3.000
 T4F  C25  C12  C10  117.99  3.000
 T4F  H14  C13  H13  107.11  3.000
 T4F  H14  C13  H12  107.34  3.000
 T4F  H13  C13  H12  106.87  3.000
 T4F  H14  C13  C10  110.52  3.000
 T4F  H13  C13  C10  109.92  3.000
 T4F  H12  C13  C10  114.74  3.000
 T4F  H15  C14  C17  107.96  3.000
 T4F  H15  C14  N3   112.45  3.000
 T4F  C17  C14  N3   108.00  3.000
 T4F  H15  C14  C15  107.00  3.000
 T4F  C17  C14  C15  109.75  3.000
 T4F  N3   C14  C15  111.60  3.000
 T4F  C14  C15  O5   113.05  3.000
 T4F  C14  C15  O4   123.30  3.000
 T4F  O5   C15  O4   123.47  3.000
 T4F  H17  C16  H16  106.42  3.000
 T4F  H17  C16  C24  111.61  3.000
 T4F  H16  C16  C24  111.79  3.000
 T4F  H17  C16  C11  112.85  3.000
 T4F  H16  C16  C11  111.49  3.000
 T4F  C24  C16  C11  102.81  3.000
 T4F  H21  C20  H20  106.18  3.000
 T4F  H21  C20  N4   108.01  3.000
 T4F  H20  C20  N4   113.51  3.000
 T4F  H21  C20  C19  108.62  3.000
 T4F  H20  C20  C19  108.55  3.000
 T4F  N4   C20  C19  111.72  3.000
 T4F  H24  C21  H23  107.22  3.000
 T4F  H24  C21  H22  107.24  3.000
 T4F  H23  C21  H22  107.23  3.000
 T4F  H24  C21  C10  109.99  3.000
 T4F  H23  C21  C10  110.58  3.000
 T4F  H22  C21  C10  114.27  3.000
 T4F  H25  C22  N1   106.05  3.000
 T4F  H25  C22  C23  110.61  3.000
 T4F  N1   C22  C23  112.52  3.000
 T4F  H25  C22  C12  109.24  3.000
 T4F  N1   C22  C12  114.84  3.000
 T4F  C23  C22  C12  103.61  3.000
 T4F  H26  C24  C23  113.84  3.000
 T4F  H26  C24  C16  114.24  3.000
 T4F  C23  C24  C16  106.91  3.000
 T4F  H26  C24  C10  115.33  3.000
 T4F  C16  C24  C10  102.74  3.000
 T4F  C23  C24  C10  102.48  3.000
 T4F  H31  C23  H30  106.23  3.000
 T4F  H31  C23  C24  112.81  3.000
 T4F  H30  C23  C24  111.86  3.000
 T4F  H31  C23  C22  111.07  3.000
 T4F  H30  C23  C22  111.95  3.000
 T4F  C24  C23  C22  103.07  3.000
 T4F  H32  N1   C22  117.40  3.000
 T4F  H32  N1   C9   117.17  3.000
 T4F  C22  N1   C9   125.01  3.000
 T4F  H34  C4   H33  106.51  3.000
 T4F  H34  C4   C5   110.43  3.000
 T4F  H33  C4   C5   109.30  3.000
 T4F  H34  C4   C3   110.28  3.000
 T4F  H33  C4   C3   109.38  3.000
 T4F  C5   C4   C3   110.84  3.000
 T4F  H36  C5   H35  106.35  3.000
 T4F  H36  C5   C6   109.47  3.000
 T4F  H35  C5   C6   109.93  3.000
 T4F  H36  C5   C4   109.25  3.000
 T4F  H35  C5   C4   110.34  3.000
 T4F  C6   C5   C4   111.36  3.000
 T4F  H38  C6   H37  106.45  3.000
 T4F  H38  C6   C5   110.12  3.000
 T4F  H37  C6   C5   109.22  3.000
 T4F  H38  C6   C1   109.66  3.000
 T4F  H37  C6   C1   108.96  3.000
 T4F  C5   C6   C1   112.25  3.000
 T4F  H39  N2   S1   110.74  3.000
 T4F  H39  N2   C8   113.86  3.000
 T4F  S1   N2   C8   117.72  3.000
 T4F  N3   S1   O3   104.42  3.000
 T4F  N3   S1   O2   113.94  3.000
 T4F  O3   S1   O2   118.18  3.000
 T4F  N3   S1   N2    99.48  3.000
 T4F  O2   S1   N2   105.78  3.000
 T4F  O3   S1   N2   113.64  3.000
 T4F  H40  N3   S1   112.84  3.000
 T4F  H40  N3   C14  114.91  3.000
 T4F  S1   N3   C14  117.82  3.000
 T4F  H42  C17  H41  106.90  3.000
 T4F  H42  C17  C18  110.21  3.000
 T4F  H41  C17  C18  109.05  3.000
 T4F  H42  C17  C14  109.38  3.000
 T4F  H41  C17  C14  107.01  3.000
 T4F  C18  C17  C14  114.01  3.000
 T4F  H44  C18  H43  106.71  3.000
 T4F  H44  C18  C17  109.22  3.000
 T4F  H43  C18  C17  110.39  3.000
 T4F  H44  C18  C19  109.99  3.000
 T4F  H43  C18  C19  108.84  3.000
 T4F  C17  C18  C19  111.56  3.000
 T4F  H46  N4   H45  105.25  3.000
 T4F  H46  N4   C20  109.69  3.000
 T4F  H45  N4   C20  109.37  3.000
 T4F  H6   O5   C15  109.16  3.000
 T4F  H19  C19  H18  106.67  3.000
 T4F  H19  C19  C18  109.23  3.000
 T4F  H18  C19  C18  109.60  3.000
 T4F  H19  C19  C20  108.29  3.000
 T4F  H18  C19  C20  109.41  3.000
 T4F  C18  C19  C20  113.41  3.000
 T4F  H29  C25  H28  107.95  3.000
 T4F  H29  C25  H27  107.31  3.000
 T4F  H28  C25  H27  107.30  3.000
 T4F  H29  C25  C12  111.31  3.000
 T4F  H28  C25  C12  111.93  3.000
 T4F  H27  C25  C12  110.83  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  CONST_04  H6   O5   C15  O4     0.00   0.0  0
 T4F  Var_01    C4   C5   C6   C1    55.80  30.0  1
 T4F  Var_02    C4   C3   C2   C1   -54.94  30.0  1
 T4F  Var_03    C5   C4   C3   C2    54.92  30.0  1
 T4F  Var_04    C6   C5   C4   C3   -55.33  30.0  1
 T4F  Var_05    C24  C16  C11  C12   -0.50  30.0  1
 T4F  Var_06    H12  C13  C10  C12   52.80  30.0  3
 T4F  Var_07    H22  C21  C10  C12  -51.25  30.0  3
 T4F  Var_08    O3   S1   N2   C8    38.98  30.0  3
 T4F  Var_09    C19  C18  C17  C14  170.25  30.0  3
 T4F  Var_10    C17  C18  C19  C20  173.83  30.0  1
 T4F  Var_11    N4   C20  C19  C18   63.81  30.0  3
 T4F  Var_12    H45  N4   C20  C19  176.14  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  H6   0.020
 T4F  plan-2  O4   0.020
 T4F  plan-2  O5   0.020

