# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Tue Jun 30 22:15:48 2020
#   Inital geometry file: a 183 line input string
#   Ligand name: Nalpha-{4-[4-(4-chlorophenyl)piperazin-1-yl]-2-fluorobenzoyl}-N-pyridin-4-yl-D-tryptophanamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Fc1cc(ccc1C(=O)N[C@H](Cc2c[nH]c3ccccc23)C(=O)Nc4ccncc4)N5CCN(CC5)c6ccc(Cl)cc6
#
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
 TW5  TW5  Nalpha-{4-[4-(4-chlorophenyl)piperazin-1-yl]-2-fluorobenzoyl}-N-pyridin-4-yl-D-tryptophanamide  ligand  73  43  .  2021-08-23  2021-08-23  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_TW5
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
 TW5  O1   O   O     0  -0.443    4.4371  -2.5868  -1.2733
 TW5  C1   C   C     0   0.557    4.9321  -1.7295  -0.5744
 TW5  N1   N   NH1   0  -0.743    6.0561  -1.8944   0.1743
 TW5  C2   C   CR6   0   0.470    6.8816  -3.0040   0.2801
 TW5  C3   C   CR16  0  -0.377    6.7086  -4.2017  -0.4137
 TW5  C4   C   CR16  0  -0.069    7.6279  -5.2176  -0.2027
 TW5  N2   N   N     0  -0.417    8.6690  -5.1408   0.6166
 TW5  C5   C   CR16  0  -0.062    8.8230  -3.9950   1.2736
 TW5  C6   C   CR16  0  -0.419    7.9739  -2.9137   1.1460
 TW5  C7   C   CH1   0  -0.198    4.3697  -0.3096  -0.5180
 TW5  C8   C   CH2   0  -0.579    4.9137   0.4923  -1.7140
 TW5  C9   C   CR5   0   0.017    4.3935   1.8889  -1.7369
 TW5  C10  C   CR56  0   0.035    4.7215   2.9464  -0.8271
 TW5  C11  C   CR16  0  -0.377    5.5997   3.0551   0.2575
 TW5  C12  C   CR16  0  -0.267    5.6808   4.2564   0.9340
 TW5  C13  C   CR16  0  -0.283    4.9001   5.3588   0.5476
 TW5  C14  C   CR16  0  -0.303    4.0265   5.2822  -0.5200
 TW5  C15  C   CR56  0   0.357    3.9471   4.0675  -1.1998
 TW5  N3   N   NR15  0  -0.687    3.1926   3.7013  -2.2755
 TW5  C16  C   CR15  0  -0.087    3.4597   2.4012  -2.5944
 TW5  N4   N   NH1   0  -0.642    2.9377  -0.3338  -0.5648
 TW5  C17  C   C     0   0.554    2.2142  -0.8829   0.4302
 TW5  O2   O   O     0  -0.483    2.7513  -1.4386   1.3786
 TW5  C18  C   CR6   0  -0.301    0.7453  -0.7290   0.3013
 TW5  C19  C   CR6   0   0.584   -0.1476  -1.6893   0.7628
 TW5  F1   F   F     0  -0.301    0.3250  -2.8290   1.2813
 TW5  C20  C   CR16  0  -0.531   -1.5141  -1.5576   0.6883
 TW5  C21  C   CR6   0   0.439   -2.0921  -0.3941   0.1475
 TW5  C22  C   CR16  0  -0.372   -1.2019   0.5870  -0.3343
 TW5  C23  C   CR16  0  -0.246    0.1631   0.4132  -0.2500
 TW5  N5   N   NT    0  -0.528   -3.4523  -0.2187   0.1208
 TW5  C24  C   CH2   0  -0.306   -4.3508  -1.3597   0.1224
 TW5  C25  C   CH2   0  -0.315   -5.7147  -1.0026   0.6827
 TW5  N6   N   NT    0  -0.517   -6.2875   0.1142  -0.0353
 TW5  C26  C   CH2   0  -0.305   -5.3971   1.2619   0.0067
 TW5  C27  C   CH2   0  -0.311   -4.0308   0.9256  -0.5568
 TW5  C28  C   CR6   0   0.376   -7.6527   0.3559   0.1066
 TW5  C29  C   CR16  0  -0.361   -8.4591  -0.3821   0.9802
 TW5  C30  C   CR16  0  -0.199   -9.8253  -0.1526   1.0681
 TW5  C31  C   CR6   0  -0.071  -10.4086   0.8337   0.2954
 TW5  CL1  CL  CL    0  -0.144  -12.1158   1.1306   0.4078
 TW5  C32  C   CR16  0  -0.201   -9.6332   1.5877  -0.5740
 TW5  C33  C   CR16  0  -0.329   -8.2756   1.3460  -0.6680
 TW5  H1   H   HNH1  0   0.422    6.3266  -1.1101   0.7496
 TW5  H2   H   HCR6  0   0.291    5.8943  -4.3589  -1.1002
 TW5  H3   H   HCR6  0   0.266    7.5022  -6.1524  -0.7380
 TW5  H4   H   HCR6  0   0.268    9.6727  -3.9272   1.9434
 TW5  H5   H   HCR6  0   0.284    8.1623  -2.0105   1.7133
 TW5  H6   H   HCH1  0   0.284    4.6919   0.1738   0.4105
 TW5  H7   H   HCH2  0   0.275    6.0052   0.4836  -1.6634
 TW5  H8   H   HCH2  0   0.275    4.6400  -0.0224  -2.6384
 TW5  H9   H   HCR6  0   0.239    6.2115   2.2141   0.5624
 TW5  H10  H   HCR6  0   0.248    6.3548   4.3535   1.7752
 TW5  H11  H   HCR6  0   0.250    4.9860   6.2875   1.0970
 TW5  H12  H   HCR6  0   0.260    3.4270   6.1338  -0.8160
 TW5  H13  H   HNR5  0   0.410    2.5437   4.2923  -2.7670
 TW5  H14  H   HCR5  0   0.289    2.9636   1.9272  -3.4275
 TW5  H15  H   HNH1  0   0.404    2.4791  -0.0070  -1.3998
 TW5  H16  H   HCR6  0   0.286   -2.1104  -2.3710   1.0747
 TW5  H17  H   HCR6  0   0.275   -1.5597   1.5009  -0.7816
 TW5  H18  H   HCR6  0   0.262    0.7933   1.2154  -0.6146
 TW5  H19  H   HCH2  0   0.238   -4.4663  -1.7498  -0.8973
 TW5  H20  H   HCH2  0   0.272   -3.9579  -2.1654   0.7359
 TW5  H21  H   HCH2  0   0.264   -6.3466  -1.8831   0.5660
 TW5  H22  H   HCH2  0   0.225   -5.6263  -0.7957   1.7599
 TW5  H23  H   HCH2  0   0.266   -5.7990   2.0830  -0.5826
 TW5  H24  H   HCH2  0   0.228   -5.2835   1.6251   1.0385
 TW5  H25  H   HCH2  0   0.267   -3.4102   1.8063  -0.4117
 TW5  H26  H   HCH2  0   0.236   -4.1065   0.7433  -1.6369
 TW5  H27  H   HCR6  0   0.278   -8.0359  -1.1462   1.6165
 TW5  H28  H   HCR6  0   0.276  -10.4216  -0.7397   1.7538
 TW5  H29  H   HCR6  0   0.277  -10.0846   2.3553  -1.1883
 TW5  H30  H   HCR6  0   0.272   -7.7022   1.9276  -1.3775

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
 TW5  CL1  C31  single    1.736  0.020  1.736
 TW5  C30  C29  aromatic  1.388  0.020  1.388
 TW5  C30  C31  aromatic  1.382  0.020  1.382
 TW5  C29  C28  aromatic  1.399  0.020  1.399
 TW5  C31  C32  aromatic  1.388  0.020  1.388
 TW5  C25  C24  single    1.517  0.020  1.517
 TW5  C25  N6   single    1.446  0.020  1.446
 TW5  O2   C17  double    1.223  0.020  1.223
 TW5  C28  N6   single    1.394  0.020  1.394
 TW5  C28  C33  aromatic  1.403  0.020  1.403
 TW5  C23  C22  aromatic  1.379  0.020  1.379
 TW5  C23  C18  aromatic  1.396  0.020  1.396
 TW5  C32  C33  aromatic  1.382  0.020  1.382
 TW5  C22  C21  aromatic  1.410  0.020  1.410
 TW5  C24  N5   single    1.452  0.020  1.452
 TW5  N6   C26  single    1.453  0.020  1.453
 TW5  O1   C1   double    1.212  0.020  1.212
 TW5  C4   C3   aromatic  1.386  0.020  1.386
 TW5  C4   N2   aromatic  1.327  0.020  1.327
 TW5  C3   C2   aromatic  1.395  0.020  1.395
 TW5  C17  C18  single    1.483  0.020  1.483
 TW5  C17  N4   single    1.347  0.020  1.347
 TW5  C18  C19  aromatic  1.390  0.020  1.390
 TW5  C21  N5   single    1.372  0.020  1.372
 TW5  C21  C20  aromatic  1.407  0.020  1.407
 TW5  N5   C27  single    1.450  0.020  1.450
 TW5  C1   N1   single    1.361  0.020  1.361
 TW5  C1   C7   single    1.528  0.020  1.528
 TW5  C26  C27  single    1.516  0.020  1.516
 TW5  N2   C5   aromatic  1.330  0.020  1.330
 TW5  C2   N1   single    1.387  0.020  1.387
 TW5  C2   C6   aromatic  1.397  0.020  1.397
 TW5  C19  C20  aromatic  1.375  0.020  1.375
 TW5  C19  F1   single    1.338  0.020  1.338
 TW5  N4   C7   single    1.433  0.020  1.433
 TW5  C7   C8   single    1.539  0.020  1.539
 TW5  C5   C6   aromatic  1.381  0.020  1.381
 TW5  C8   C9   single    1.490  0.020  1.490
 TW5  C16  C9   aromatic  1.367  0.020  1.367
 TW5  C16  N3   aromatic  1.365  0.020  1.365
 TW5  C9   C10  aromatic  1.433  0.020  1.433
 TW5  N3   C15  aromatic  1.364  0.020  1.364
 TW5  C10  C15  aromatic  1.413  0.020  1.413
 TW5  C10  C11  aromatic  1.400  0.020  1.400
 TW5  C15  C14  aromatic  1.394  0.020  1.394
 TW5  C11  C12  aromatic  1.381  0.020  1.381
 TW5  C14  C13  aromatic  1.382  0.020  1.382
 TW5  C12  C13  aromatic  1.405  0.020  1.405
 TW5  N1   H1   single    0.860  0.020  1.020
 TW5  C3   H2   single    0.930  0.020  1.080
 TW5  C4   H3   single    0.930  0.020  1.080
 TW5  C5   H4   single    0.930  0.020  1.080
 TW5  C6   H5   single    0.930  0.020  1.080
 TW5  C7   H6   single    0.970  0.020  1.090
 TW5  C8   H7   single    0.970  0.020  1.090
 TW5  C8   H8   single    0.970  0.020  1.090
 TW5  C11  H9   single    0.930  0.020  1.080
 TW5  C12  H10  single    0.930  0.020  1.080
 TW5  C13  H11  single    0.930  0.020  1.080
 TW5  C14  H12  single    0.930  0.020  1.080
 TW5  N3   H13  single    0.860  0.020  1.020
 TW5  C16  H14  single    0.930  0.020  1.080
 TW5  N4   H15  single    0.860  0.020  1.020
 TW5  C20  H16  single    0.930  0.020  1.080
 TW5  C22  H17  single    0.930  0.020  1.080
 TW5  C23  H18  single    0.930  0.020  1.080
 TW5  C24  H19  single    0.970  0.020  1.090
 TW5  C24  H20  single    0.970  0.020  1.090
 TW5  C25  H21  single    0.970  0.020  1.090
 TW5  C25  H22  single    0.970  0.020  1.090
 TW5  C26  H23  single    0.970  0.020  1.090
 TW5  C26  H24  single    0.970  0.020  1.090
 TW5  C27  H25  single    0.970  0.020  1.090
 TW5  C27  H26  single    0.970  0.020  1.090
 TW5  C29  H27  single    0.930  0.020  1.080
 TW5  C30  H28  single    0.930  0.020  1.080
 TW5  C32  H29  single    0.930  0.020  1.080
 TW5  C33  H30  single    0.930  0.020  1.080

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
 TW5  C7   C1   N1   113.34  3.000
 TW5  C7   C1   O1   121.90  3.000
 TW5  N1   C1   O1   124.69  3.000
 TW5  H1   N1   C2   114.74  3.000
 TW5  H1   N1   C1   116.15  3.000
 TW5  C2   N1   C1   129.09  3.000
 TW5  C6   C2   C3   117.44  3.000
 TW5  C6   C2   N1   117.45  3.000
 TW5  C3   C2   N1   125.11  3.000
 TW5  H2   C3   C4   119.45  3.000
 TW5  H2   C3   C2   122.43  3.000
 TW5  C4   C3   C2   118.12  3.000
 TW5  H3   C4   N2   116.46  3.000
 TW5  H3   C4   C3   118.66  3.000
 TW5  N2   C4   C3   124.88  3.000
 TW5  C5   N2   C4   116.47  3.000
 TW5  H4   C5   C6   119.35  3.000
 TW5  H4   C5   N2   116.73  3.000
 TW5  C6   C5   N2   123.91  3.000
 TW5  H5   C6   C5   119.85  3.000
 TW5  H5   C6   C2   120.97  3.000
 TW5  C5   C6   C2   119.18  3.000
 TW5  H6   C7   N4   109.22  3.000
 TW5  H6   C7   C8   108.96  3.000
 TW5  N4   C7   C8   109.67  3.000
 TW5  H6   C7   C1   109.46  3.000
 TW5  C8   C7   C1   108.98  3.000
 TW5  N4   C7   C1   110.53  3.000
 TW5  H8   C8   H7   106.59  3.000
 TW5  H8   C8   C9   109.94  3.000
 TW5  H7   C8   C9   110.91  3.000
 TW5  H8   C8   C7   108.87  3.000
 TW5  H7   C8   C7   108.23  3.000
 TW5  C9   C8   C7   112.13  3.000
 TW5  C16  C9   C10  106.14  3.000
 TW5  C10  C9   C8   127.00  3.000
 TW5  C16  C9   C8   126.80  3.000
 TW5  C15  C10  C11  119.13  3.000
 TW5  C11  C10  C9   133.86  3.000
 TW5  C15  C10  C9   107.01  3.000
 TW5  H9   C11  C12  120.27  3.000
 TW5  H9   C11  C10  120.79  3.000
 TW5  C12  C11  C10  118.94  3.000
 TW5  H10  C12  C13  119.30  3.000
 TW5  H10  C12  C11  119.69  3.000
 TW5  C13  C12  C11  121.01  3.000
 TW5  H11  C13  C14  119.34  3.000
 TW5  H11  C13  C12  119.31  3.000
 TW5  C14  C13  C12  121.36  3.000
 TW5  H12  C14  C15  121.37  3.000
 TW5  H12  C14  C13  121.18  3.000
 TW5  C15  C14  C13  117.46  3.000
 TW5  N3   C15  C14  130.53  3.000
 TW5  C14  C15  C10  122.11  3.000
 TW5  N3   C15  C10  107.36  3.000
 TW5  H13  N3   C16  124.86  3.000
 TW5  H13  N3   C15  125.77  3.000
 TW5  C16  N3   C15  109.37  3.000
 TW5  H14  C16  N3   120.57  3.000
 TW5  H14  C16  C9   129.31  3.000
 TW5  N3   C16  C9   110.12  3.000
 TW5  H15  N4   C17  120.01  3.000
 TW5  H15  N4   C7   118.46  3.000
 TW5  C17  N4   C7   121.29  3.000
 TW5  C18  C17  O2   123.33  3.000
 TW5  C18  C17  N4   115.19  3.000
 TW5  O2   C17  N4   121.46  3.000
 TW5  C23  C18  C19  115.38  3.000
 TW5  C19  C18  C17  122.40  3.000
 TW5  C23  C18  C17  122.18  3.000
 TW5  C20  C19  F1   116.97  3.000
 TW5  F1   C19  C18  119.35  3.000
 TW5  C20  C19  C18  123.66  3.000
 TW5  H16  C20  C21  122.23  3.000
 TW5  H16  C20  C19  117.21  3.000
 TW5  C21  C20  C19  120.55  3.000
 TW5  N5   C21  C22  122.05  3.000
 TW5  N5   C21  C20  121.36  3.000
 TW5  C22  C21  C20  116.57  3.000
 TW5  H17  C22  C23  117.43  3.000
 TW5  H17  C22  C21  121.46  3.000
 TW5  C23  C22  C21  121.11  3.000
 TW5  H18  C23  C22  117.52  3.000
 TW5  H18  C23  C18  119.77  3.000
 TW5  C22  C23  C18  122.71  3.000
 TW5  C27  N5   C24  111.94  3.000
 TW5  C27  N5   C21  120.37  3.000
 TW5  C24  N5   C21  120.86  3.000
 TW5  H20  C24  H19  107.40  3.000
 TW5  H20  C24  C25  106.93  3.000
 TW5  H19  C24  C25  109.39  3.000
 TW5  H20  C24  N5   111.08  3.000
 TW5  H19  C24  N5   110.07  3.000
 TW5  C25  C24  N5   111.81  3.000
 TW5  H22  C25  H21  107.65  3.000
 TW5  H22  C25  N6   111.88  3.000
 TW5  H21  C25  N6   109.94  3.000
 TW5  H22  C25  C24  109.49  3.000
 TW5  H21  C25  C24  106.95  3.000
 TW5  N6   C25  C24  110.77  3.000
 TW5  C28  N6   C26  117.41  3.000
 TW5  C26  N6   C25  110.67  3.000
 TW5  C28  N6   C25  118.13  3.000
 TW5  H24  C26  H23  107.29  3.000
 TW5  H24  C26  C27  109.20  3.000
 TW5  H23  C26  C27  107.40  3.000
 TW5  H24  C26  N6   110.57  3.000
 TW5  H23  C26  N6   110.74  3.000
 TW5  C27  C26  N6   111.49  3.000
 TW5  H26  C27  H25  107.77  3.000
 TW5  H26  C27  C26  109.90  3.000
 TW5  H25  C27  C26  106.58  3.000
 TW5  H26  C27  N5   110.86  3.000
 TW5  H25  C27  N5   110.43  3.000
 TW5  C26  C27  N5   111.16  3.000
 TW5  C33  C28  C29  117.46  3.000
 TW5  C33  C28  N6   120.07  3.000
 TW5  C29  C28  N6   122.45  3.000
 TW5  H27  C29  C30  117.71  3.000
 TW5  H27  C29  C28  120.99  3.000
 TW5  C30  C29  C28  121.30  3.000
 TW5  H28  C30  C31  120.60  3.000
 TW5  H28  C30  C29  119.53  3.000
 TW5  C31  C30  C29  119.86  3.000
 TW5  C32  C31  CL1  119.81  3.000
 TW5  C32  C31  C30  120.15  3.000
 TW5  CL1  C31  C30  120.05  3.000
 TW5  H29  C32  C33  119.69  3.000
 TW5  H29  C32  C31  120.54  3.000
 TW5  C33  C32  C31  119.77  3.000
 TW5  H30  C33  C32  118.11  3.000
 TW5  H30  C33  C28  120.41  3.000
 TW5  C32  C33  C28  121.46  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
 TW5  CONST_01  N2   C4   C3   C2      0.00   0.0  0
 TW5  CONST_02  N2   C5   C6   C2      0.00   0.0  0
 TW5  CONST_03  C5   N2   C4   C3      0.00   0.0  0
 TW5  CONST_04  C5   C6   C2   C3      0.00   0.0  0
 TW5  CONST_05  C6   C2   C3   C4      0.00   0.0  0
 TW5  CONST_06  C6   C5   N2   C4      0.00   0.0  0
 TW5  CONST_07  C15  N3   C16  C9      0.00   0.0  0
 TW5  CONST_08  N3   C15  C10  C9      0.00   0.0  0
 TW5  CONST_09  C14  C15  C10  C9    180.00   0.0  0
 TW5  CONST_10  C12  C11  C10  C9    180.00   0.0  0
 TW5  CONST_11  N3   C16  C9   C10     0.00   0.0  0
 TW5  CONST_12  C16  N3   C15  C10     0.00   0.0  0
 TW5  CONST_13  C13  C14  C15  C10     0.00   0.0  0
 TW5  CONST_14  C13  C12  C11  C10     0.00   0.0  0
 TW5  CONST_15  C16  C9   C10  C11   180.00   0.0  0
 TW5  CONST_16  N3   C15  C10  C11   180.00   0.0  0
 TW5  CONST_17  C14  C15  C10  C11     0.00   0.0  0
 TW5  CONST_18  C14  C13  C12  C11     0.00   0.0  0
 TW5  CONST_19  C15  C10  C11  C12     0.00   0.0  0
 TW5  CONST_20  C15  C14  C13  C12     0.00   0.0  0
 TW5  CONST_21  N3   C15  C14  C13   180.00   0.0  0
 TW5  CONST_22  C16  N3   C15  C14   180.00   0.0  0
 TW5  CONST_23  C16  C9   C10  C15     0.00   0.0  0
 TW5  CONST_24  C21  C22  C23  C18     0.00   0.0  0
 TW5  CONST_25  C21  C20  C19  C18     0.00   0.0  0
 TW5  CONST_26  C22  C23  C18  C19     0.00   0.0  0
 TW5  CONST_27  C22  C21  C20  C19     0.00   0.0  0
 TW5  CONST_28  C23  C22  C21  C20     0.00   0.0  0
 TW5  CONST_29  C23  C18  C19  C20     0.00   0.0  0
 TW5  CONST_30  C31  C30  C29  C28     0.00   0.0  0
 TW5  CONST_31  C31  C32  C33  C28     0.00   0.0  0
 TW5  CONST_32  C32  C31  C30  C29     0.00   0.0  0
 TW5  CONST_33  C32  C33  C28  C29     0.00   0.0  0
 TW5  CONST_34  C33  C28  C29  C30     0.00   0.0  0
 TW5  CONST_35  C33  C32  C31  C30     0.00   0.0  0
 TW5  CONST_36  N5   C21  C20  C19   180.00   0.0  0
 TW5  CONST_37  N5   C21  C22  C23   180.00   0.0  0
 TW5  CONST_38  C30  C29  C28  N6    180.00   0.0  0
 TW5  CONST_39  C32  C33  C28  N6    180.00   0.0  0
 TW5  CONST_40  C4   C3   C2   N1    180.00   0.0  0
 TW5  CONST_41  C5   C6   C2   N1    180.00   0.0  0
 TW5  CONST_42  N3   C16  C9   C8    180.00   0.0  0
 TW5  CONST_43  C15  C10  C9   C8    180.00   0.0  0
 TW5  CONST_44  C11  C10  C9   C8      0.00   0.0  0
 TW5  CONST_45  C22  C23  C18  C17   180.00   0.0  0
 TW5  CONST_46  C20  C19  C18  C17   180.00   0.0  0
 TW5  CONST_47  C23  C18  C19  F1    180.00   0.0  0
 TW5  CONST_48  C21  C20  C19  F1    180.00   0.0  0
 TW5  CONST_49  CL1  C31  C30  C29   180.00   0.0  0
 TW5  CONST_50  C33  C32  C31  CL1   180.00   0.0  0
 TW5  CONST_51  H3   C4   C3   C2    180.00   0.0  0
 TW5  CONST_52  H4   C5   C6   C2    180.00   0.0  0
 TW5  CONST_53  H5   C6   C2   C3    180.00   0.0  0
 TW5  CONST_54  H2   C3   C4   N2    180.00   0.0  0
 TW5  CONST_55  H13  N3   C16  C9    180.00   0.0  0
 TW5  CONST_56  H9   C11  C10  C9      0.00   0.0  0
 TW5  CONST_57  H14  C16  C9   C10   180.00   0.0  0
 TW5  CONST_58  H12  C14  C15  C10   180.00   0.0  0
 TW5  CONST_59  H10  C12  C11  C10   180.00   0.0  0
 TW5  CONST_60  H11  C13  C12  C11   180.00   0.0  0
 TW5  CONST_61  H17  C22  C23  C18   180.00   0.0  0
 TW5  CONST_62  H16  C20  C19  C18   180.00   0.0  0
 TW5  CONST_63  H18  C23  C18  C19   180.00   0.0  0
 TW5  CONST_64  H27  C29  C28  N6      0.00   0.0  0
 TW5  CONST_65  H30  C33  C28  N6      0.00   0.0  0
 TW5  CONST_66  H28  C30  C29  C28   180.00   0.0  0
 TW5  CONST_67  H29  C32  C33  C28   180.00   0.0  0
 TW5  CONST_68  C3   C2   N1   C1      0.00   0.0  0
 TW5  CONST_69  C6   C2   N1   C1    180.00   0.0  0
 TW5  CONST_70  H1   N1   C2   C3    180.00   0.0  0
 TW5  CONST_71  C2   N1   C1   O1      0.00   0.0  0
 TW5  CONST_72  C7   C1   N1   C2    180.00   0.0  0
 TW5  CONST_73  C18  C17  N4   C7    180.00   0.0  0
 TW5  CONST_74  H15  N4   C17  C18     0.00   0.0  0
 TW5  CONST_75  O2   C17  N4   C7      0.00   0.0  0
 TW5  Var_01    C24  N5   C21  C20   -25.25  30.0  2
 TW5  Var_02    C25  C24  N5   C21   155.25  30.0  1
 TW5  Var_03    C26  C27  N5   C21  -155.55  30.0  1
 TW5  Var_04    N6   C25  C24  N5     55.31  30.0  1
 TW5  Var_05    N6   C26  C27  N5    -55.02  30.0  1
 TW5  Var_06    C28  N6   C25  C24   163.81  30.0  1
 TW5  Var_07    C29  C28  N6   C25     4.37  30.0  3
 TW5  Var_08    C27  C26  N6   C25    57.08  30.0  1
 TW5  Var_09    C16  C9   C8   C7   -106.89  30.0  2
 TW5  Var_10    C23  C18  C17  N4    -34.91  30.0  2

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
 TW5  chir_01  C7  C1  N4  C8  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
 TW5  plan-1  N1   0.020
 TW5  plan-1  C2   0.020
 TW5  plan-1  C3   0.020
 TW5  plan-1  C4   0.020
 TW5  plan-1  N2   0.020
 TW5  plan-1  C5   0.020
 TW5  plan-1  C6   0.020
 TW5  plan-1  H2   0.020
 TW5  plan-1  H3   0.020
 TW5  plan-1  H4   0.020
 TW5  plan-1  H5   0.020
 TW5  plan-2  C17  0.020
 TW5  plan-2  C18  0.020
 TW5  plan-2  C19  0.020
 TW5  plan-2  F1   0.020
 TW5  plan-2  C20  0.020
 TW5  plan-2  C21  0.020
 TW5  plan-2  C22  0.020
 TW5  plan-2  C23  0.020
 TW5  plan-2  N5   0.020
 TW5  plan-2  H16  0.020
 TW5  plan-2  H17  0.020
 TW5  plan-2  H18  0.020
 TW5  plan-3  N6   0.020
 TW5  plan-3  C28  0.020
 TW5  plan-3  C29  0.020
 TW5  plan-3  C30  0.020
 TW5  plan-3  C31  0.020
 TW5  plan-3  CL1  0.020
 TW5  plan-3  C32  0.020
 TW5  plan-3  C33  0.020
 TW5  plan-3  H27  0.020
 TW5  plan-3  H28  0.020
 TW5  plan-3  H29  0.020
 TW5  plan-3  H30  0.020
 TW5  plan-4  C8   0.020
 TW5  plan-4  C9   0.020
 TW5  plan-4  C10  0.020
 TW5  plan-4  C11  0.020
 TW5  plan-4  C12  0.020
 TW5  plan-4  C13  0.020
 TW5  plan-4  C14  0.020
 TW5  plan-4  C15  0.020
 TW5  plan-4  N3   0.020
 TW5  plan-4  C16  0.020
 TW5  plan-4  H9   0.020
 TW5  plan-4  H10  0.020
 TW5  plan-4  H11  0.020
 TW5  plan-4  H12  0.020
 TW5  plan-4  H13  0.020
 TW5  plan-4  H14  0.020
 TW5  plan-5  C7   0.020
 TW5  plan-5  N4   0.020
 TW5  plan-5  C17  0.020
 TW5  plan-5  O2   0.020
 TW5  plan-5  C18  0.020
 TW5  plan-5  H15  0.020
 TW5  plan-6  O1   0.020
 TW5  plan-6  C1   0.020
 TW5  plan-6  N1   0.020
 TW5  plan-6  C2   0.020
 TW5  plan-6  C7   0.020
 TW5  plan-6  H1   0.020

