# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Tue Jul  7 17:14:33 2020
#   Inital geometry file: a 210 line input string
#   Ligand name: 1-~{tert}-butyl-3-[6-(3,5-dimethoxyphenyl)-2-[[1-[1-(phenylmethyl)piperidin-4-yl]-1,2,3-triazol-4-yl]methylamino]pyrido[2,3-d]pyrimidin-7-yl]urea
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COc1cc(OC)cc(c1)c2cc3cnc(NCc4cn(nn4)C5CCN(CC5)Cc6ccccc6)nc3nc2NC(=O)NC(C)(C)C
#
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
 XS4  XS4  1-~{tert}-butyl-3-[6-(3,5-dimethoxyphenyl)-2-[[1-[1-(phenylmethyl)piperidin-4-yl]-1,2,3-triazol-4-yl]methylamino]pyrido[2,3-d]pyrimidin-7-yl]urea  ligand  90  48  .  2021-08-24  2021-08-24  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_XS4
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
 XS4  O27  O  O     0  -0.489    3.8546   3.0125  -0.7791
 XS4  C12  C  C     0   0.739    4.9214   2.6186  -0.3509
 XS4  N20  N  NH1   0  -0.693    6.0117   3.3864  -0.1558
 XS4  C32  C  CT    0   0.100    6.1312   4.8116  -0.4842
 XS4  C41  C  CH3   0  -0.681    7.5614   5.2030  -0.1147
 XS4  C40  C  CH3   0  -0.644    5.9160   5.0468  -1.9794
 XS4  C39  C  CH3   0  -0.640    5.1555   5.6515   0.3417
 XS4  N7   N  NH1   0  -0.771    5.1704   1.2779  -0.0358
 XS4  C1   C  CR6   0   0.489    4.2513   0.2740   0.1321
 XS4  C9   C  CR6   0  -0.066    4.7396  -1.0788   0.0765
 XS4  C15  C  CR6   0   0.042    6.1503  -1.4018  -0.2330
 XS4  C23  C  CR16  0  -0.415    6.8932  -2.1482   0.6735
 XS4  C29  C  CR6   0   0.440    8.2106  -2.4886   0.3716
 XS4  O37  O  O2    0  -0.472    8.8598  -3.2107   1.3005
 XS4  C44  C  CH3   0  -0.441   10.1959  -3.6042   1.0533
 XS4  C28  C  CR16  0  -0.539    8.7906  -2.0808  -0.8285
 XS4  C30  C  CR6   0   0.443    8.0344  -1.3318  -1.7296
 XS4  O38  O  O2    0  -0.472    8.5040  -0.9055  -2.9143
 XS4  C45  C  CH3   0  -0.441    9.8254  -1.2427  -3.2901
 XS4  C22  C  CR16  0  -0.427    6.7165  -0.9902  -1.4363
 XS4  C16  C  CR16  0  -0.208    3.8363  -2.0710   0.3283
 XS4  C13  C  CR66  0  -0.119    2.4936  -1.7503   0.5902
 XS4  C6   C  CR66  0   0.376    2.1125  -0.3898   0.5936
 XS4  N3   N  N     0  -0.454    3.0067   0.5911   0.3833
 XS4  C21  C  CR16  0  -0.018    1.4733  -2.6813   0.8362
 XS4  N17  N  N     0  -0.464    0.2363  -2.3330   1.0589
 XS4  C14  C  CR6   0   0.604   -0.0276  -1.0006   1.0442
 XS4  N4   N  N     0  -0.483    0.8461  -0.0295   0.8245
 XS4  N24  N  NH1   0  -0.654   -1.3021  -0.6507   1.2724
 XS4  C31  C  CH2   0  -0.309   -2.3600  -1.5979   1.5601
 XS4  C10  C  CR5   0   0.107   -3.6297  -0.8845   1.8648
 XS4  N8   N  N     0  -0.309   -3.8752  -0.2994   3.0573
 XS4  N2   N  N     0  -0.100   -5.0488   0.2290   3.0351
 XS4  C11  C  CR15  0  -0.087   -4.7304  -0.6909   1.0705
 XS4  N5   N  NR5   0  -0.261   -5.5803   0.0009   1.8464
 XS4  C19  C  CH1   0  -0.093   -6.9235   0.4673   1.5329
 XS4  C26  C  CH2   0  -0.437   -6.9073   1.5524   0.4646
 XS4  C33  C  CH2   0  -0.286   -8.3315   1.9865   0.1493
 XS4  N18  N  NT    0  -0.415   -9.1378   0.8576  -0.2732
 XS4  C34  C  CH2   0  -0.282   -9.2091  -0.1521   0.7659
 XS4  C25  C  CH2   0  -0.441   -7.8253  -0.6821   1.1062
 XS4  C35  C  CH2   0  -0.319  -10.4514   1.2663  -0.7248
 XS4  C36  C  CR6   0   0.084  -11.1675   0.1725  -1.4752
 XS4  C43  C  CR16  0  -0.314  -12.5146  -0.0855  -1.2464
 XS4  C46  C  CR16  0  -0.242  -13.1845  -1.0669  -1.9682
 XS4  C48  C  CR16  0  -0.271  -12.5088  -1.8084  -2.9267
 XS4  C47  C  CR16  0  -0.242  -11.1601  -1.5613  -3.1583
 XS4  C42  C  CR16  0  -0.282  -10.4960  -0.5792  -2.4381
 XS4  H1   H  HNH1  0   0.400    6.8018   2.9744   0.3143
 XS4  H2   H  HCH3  0   0.240    8.2929   4.6212  -0.6789
 XS4  H3   H  HCH3  0   0.243    7.7285   6.2567  -0.3347
 XS4  H4   H  HCH3  0   0.238    7.7496   5.0504   0.9501
 XS4  H5   H  HCH3  0   0.240    4.8965   4.8198  -2.2850
 XS4  H6   H  HCH3  0   0.227    6.1107   6.0929  -2.2204
 XS4  H7   H  HCH3  0   0.228    6.5978   4.4331  -2.5699
 XS4  H8   H  HCH3  0   0.227    5.3043   5.4788   1.4089
 XS4  H9   H  HCH3  0   0.225    5.3209   6.7126   0.1479
 XS4  H10  H  HCH3  0   0.239    4.1197   5.4246   0.0975
 XS4  H11  H  HNH1  0   0.418    6.1377   0.9900  -0.0123
 XS4  H12  H  HCR6  0   0.260    6.4602  -2.4590   1.6160
 XS4  H13  H  HCH3  0   0.263   10.5123  -4.1799   1.9193
 XS4  H14  H  HCH3  0   0.231   10.2769  -4.2337   0.1635
 XS4  H15  H  HCH3  0   0.231   10.8609  -2.7443   0.9400
 XS4  H16  H  HCR6  0   0.305    9.8132  -2.3424  -1.0573
 XS4  H17  H  HCH3  0   0.231    9.9685  -2.3245  -3.3528
 XS4  H18  H  HCH3  0   0.264    9.9849  -0.8107  -4.2747
 XS4  H19  H  HCH3  0   0.231   10.5646  -0.8272  -2.6007
 XS4  H20  H  HCR6  0   0.267    6.1380  -0.4311  -2.1615
 XS4  H21  H  HCR6  0   0.273    4.1455  -3.1096   0.3007
 XS4  H22  H  HCR6  0   0.277    1.7000  -3.7439   0.8448
 XS4  H23  H  HNH1  0   0.400   -1.5094   0.3345   1.2879
 XS4  H24  H  HCH2  0   0.256   -2.5162  -2.2687   0.7125
 XS4  H25  H  HCH2  0   0.259   -2.0844  -2.2246   2.4115
 XS4  H29  H  HCR5  0   0.316   -4.9527  -0.9905   0.0603
 XS4  H31  H  HCH1  0   0.274   -7.2992   0.8895   2.4682
 XS4  H32  H  HCH2  0   0.256   -6.3283   2.4127   0.8059
 XS4  H33  H  HCH2  0   0.236   -6.4346   1.1741  -0.4465
 XS4  H34  H  HCH2  0   0.197   -8.7626   2.4892   1.0331
 XS4  H35  H  HCH2  0   0.248   -8.3093   2.7269  -0.6529
 XS4  H37  H  HCH2  0   0.200   -9.6882   0.2436   1.6795
 XS4  H38  H  HCH2  0   0.252   -9.8298  -0.9810   0.4210
 XS4  H39  H  HCH2  0   0.235   -7.4114  -1.1800   0.2250
 XS4  H40  H  HCH2  0   0.258   -7.8990  -1.4252   1.9024
 XS4  H41  H  HCH2  0   0.214  -11.0871   1.6204   0.1041
 XS4  H42  H  HCH2  0   0.253  -10.3235   2.1225  -1.3947
 XS4  H43  H  HCR6  0   0.247  -13.0483   0.4835  -0.4938
 XS4  H44  H  HCR6  0   0.253  -14.2329  -1.2553  -1.7748
 XS4  H45  H  HCR6  0   0.253  -13.0273  -2.5761  -3.4865
 XS4  H46  H  HCR6  0   0.252  -10.6237  -2.1359  -3.9028
 XS4  H47  H  HCR6  0   0.244   -9.4429  -0.3976  -2.6131

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
 XS4  C45  O38  single    1.415  0.020  1.415
 XS4  O38  C30  single    1.344  0.020  1.344
 XS4  C30  C28  aromatic  1.395  0.020  1.395
 XS4  C30  C22  aromatic  1.393  0.020  1.393
 XS4  C28  C29  aromatic  1.394  0.020  1.394
 XS4  C44  O37  single    1.415  0.020  1.415
 XS4  C22  C15  aromatic  1.392  0.020  1.392
 XS4  C29  O37  single    1.344  0.020  1.344
 XS4  C29  C23  aromatic  1.394  0.020  1.394
 XS4  C21  N17  aromatic  1.304  0.020  1.304
 XS4  C21  C13  aromatic  1.403  0.020  1.403
 XS4  C16  C13  aromatic  1.405  0.020  1.405
 XS4  C16  C9   aromatic  1.365  0.020  1.365
 XS4  C23  C15  aromatic  1.389  0.020  1.389
 XS4  C15  C9   single    1.480  0.020  1.480
 XS4  N17  C14  aromatic  1.358  0.020  1.358
 XS4  C13  C6   aromatic  1.413  0.020  1.413
 XS4  C9   C1   aromatic  1.439  0.020  1.439
 XS4  N8   C10  aromatic  1.351  0.020  1.351
 XS4  N8   N2   aromatic  1.287  0.020  1.287
 XS4  C31  C10  single    1.488  0.020  1.488
 XS4  C31  N24  single    1.449  0.020  1.449
 XS4  C14  N24  single    1.341  0.020  1.341
 XS4  C14  N4   aromatic  1.325  0.020  1.325
 XS4  C10  C11  aromatic  1.371  0.020  1.371
 XS4  C6   N4   aromatic  1.337  0.020  1.337
 XS4  C6   N3   aromatic  1.344  0.020  1.344
 XS4  N2   N5   aromatic  1.322  0.020  1.322
 XS4  C1   N3   aromatic  1.309  0.020  1.309
 XS4  C1   N7   single    1.371  0.020  1.371
 XS4  N5   C11  aromatic  1.343  0.020  1.343
 XS4  N5   C19  single    1.456  0.020  1.456
 XS4  C26  C19  single    1.523  0.020  1.523
 XS4  C26  C33  single    1.522  0.020  1.522
 XS4  N7   C12  single    1.400  0.020  1.400
 XS4  C19  C25  single    1.522  0.020  1.522
 XS4  C33  N18  single    1.450  0.020  1.450
 XS4  C12  O27  double    1.215  0.020  1.215
 XS4  C12  N20  single    1.348  0.020  1.348
 XS4  N18  C35  single    1.448  0.020  1.448
 XS4  N18  C34  single    1.451  0.020  1.451
 XS4  N20  C32  single    1.467  0.020  1.467
 XS4  C25  C34  single    1.520  0.020  1.520
 XS4  C42  C47  aromatic  1.387  0.020  1.387
 XS4  C42  C36  aromatic  1.394  0.020  1.394
 XS4  C35  C36  single    1.507  0.020  1.507
 XS4  C47  C48  aromatic  1.391  0.020  1.391
 XS4  C36  C43  aromatic  1.391  0.020  1.391
 XS4  C32  C39  single    1.529  0.020  1.529
 XS4  C32  C40  single    1.529  0.020  1.529
 XS4  C32  C41  single    1.528  0.020  1.528
 XS4  C48  C46  aromatic  1.388  0.020  1.388
 XS4  C43  C46  aromatic  1.390  0.020  1.390
 XS4  N20  H1   single    0.860  0.020  1.020
 XS4  C41  H2   single    0.970  0.020  1.090
 XS4  C41  H3   single    0.970  0.020  1.090
 XS4  C41  H4   single    0.970  0.020  1.090
 XS4  C40  H5   single    0.970  0.020  1.090
 XS4  C40  H6   single    0.970  0.020  1.090
 XS4  C40  H7   single    0.970  0.020  1.090
 XS4  C39  H8   single    0.970  0.020  1.090
 XS4  C39  H9   single    0.970  0.020  1.090
 XS4  C39  H10  single    0.970  0.020  1.090
 XS4  N7   H11  single    0.860  0.020  1.020
 XS4  C23  H12  single    0.930  0.020  1.080
 XS4  C44  H13  single    0.970  0.020  1.090
 XS4  C44  H14  single    0.970  0.020  1.090
 XS4  C44  H15  single    0.970  0.020  1.090
 XS4  C28  H16  single    0.930  0.020  1.080
 XS4  C45  H17  single    0.970  0.020  1.090
 XS4  C45  H18  single    0.970  0.020  1.090
 XS4  C45  H19  single    0.970  0.020  1.090
 XS4  C22  H20  single    0.930  0.020  1.080
 XS4  C16  H21  single    0.930  0.020  1.080
 XS4  C21  H22  single    0.930  0.020  1.080
 XS4  N24  H23  single    0.860  0.020  1.020
 XS4  C31  H24  single    0.970  0.020  1.090
 XS4  C31  H25  single    0.970  0.020  1.090
 XS4  C11  H29  single    0.930  0.020  1.080
 XS4  C19  H31  single    0.970  0.020  1.090
 XS4  C26  H32  single    0.970  0.020  1.090
 XS4  C26  H33  single    0.970  0.020  1.090
 XS4  C33  H34  single    0.970  0.020  1.090
 XS4  C33  H35  single    0.970  0.020  1.090
 XS4  C34  H37  single    0.970  0.020  1.090
 XS4  C34  H38  single    0.970  0.020  1.090
 XS4  C25  H39  single    0.970  0.020  1.090
 XS4  C25  H40  single    0.970  0.020  1.090
 XS4  C35  H41  single    0.970  0.020  1.090
 XS4  C35  H42  single    0.970  0.020  1.090
 XS4  C43  H43  single    0.930  0.020  1.080
 XS4  C46  H44  single    0.930  0.020  1.080
 XS4  C48  H45  single    0.930  0.020  1.080
 XS4  C47  H46  single    0.930  0.020  1.080
 XS4  C42  H47  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
 XS4  N7   C12  N20  111.67  3.000
 XS4  N20  C12  O27  125.21  3.000
 XS4  N7   C12  O27  123.10  3.000
 XS4  H1   N20  C32  115.95  3.000
 XS4  H1   N20  C12  117.97  3.000
 XS4  C32  N20  C12  125.93  3.000
 XS4  C39  C32  C40  110.72  3.000
 XS4  C40  C32  C41  109.19  3.000
 XS4  C39  C32  C41  109.02  3.000
 XS4  C41  C32  N20  105.72  3.000
 XS4  C40  C32  N20  110.90  3.000
 XS4  C39  C32  N20  111.13  3.000
 XS4  H4   C41  H3   107.80  3.000
 XS4  H4   C41  H2   108.30  3.000
 XS4  H3   C41  H2   107.96  3.000
 XS4  H4   C41  C32  111.18  3.000
 XS4  H3   C41  C32  110.03  3.000
 XS4  H2   C41  C32  111.45  3.000
 XS4  H7   C40  H6   107.96  3.000
 XS4  H7   C40  H5   108.43  3.000
 XS4  H6   C40  H5   107.76  3.000
 XS4  H7   C40  C32  110.79  3.000
 XS4  H6   C40  C32  109.79  3.000
 XS4  H5   C40  C32  111.99  3.000
 XS4  H10  C39  H9   107.89  3.000
 XS4  H10  C39  H8   108.43  3.000
 XS4  H9   C39  H8   107.87  3.000
 XS4  H10  C39  C32  111.81  3.000
 XS4  H9   C39  C32  109.97  3.000
 XS4  H8   C39  C32  110.74  3.000
 XS4  H11  N7   C1   115.50  3.000
 XS4  H11  N7   C12  116.67  3.000
 XS4  C1   N7   C12  127.56  3.000
 XS4  N3   C1   C9   123.90  3.000
 XS4  N3   C1   N7   118.91  3.000
 XS4  C9   C1   N7   117.13  3.000
 XS4  C16  C9   C15  120.71  3.000
 XS4  C15  C9   C1   122.45  3.000
 XS4  C16  C9   C1   116.84  3.000
 XS4  C22  C15  C23  120.35  3.000
 XS4  C23  C15  C9   119.37  3.000
 XS4  C22  C15  C9   120.26  3.000
 XS4  H12  C23  C29  119.76  3.000
 XS4  H12  C23  C15  120.55  3.000
 XS4  C29  C23  C15  119.69  3.000
 XS4  C28  C29  O37  123.46  3.000
 XS4  O37  C29  C23  115.99  3.000
 XS4  C28  C29  C23  120.55  3.000
 XS4  C44  O37  C29  119.01  3.000
 XS4  H15  C44  H14  108.89  3.000
 XS4  H15  C44  H13  108.79  3.000
 XS4  H14  C44  H13  108.79  3.000
 XS4  H15  C44  O37  111.96  3.000
 XS4  H14  C44  O37  111.87  3.000
 XS4  H13  C44  O37  106.44  3.000
 XS4  H16  C28  C30  120.44  3.000
 XS4  H16  C28  C29  120.37  3.000
 XS4  C30  C28  C29  119.20  3.000
 XS4  C22  C30  O38  116.01  3.000
 XS4  C22  C30  C28  120.59  3.000
 XS4  O38  C30  C28  123.40  3.000
 XS4  C45  O38  C30  119.01  3.000
 XS4  H19  C45  H18  108.72  3.000
 XS4  H19  C45  H17  108.90  3.000
 XS4  H18  C45  H17  108.80  3.000
 XS4  H19  C45  O38  111.94  3.000
 XS4  H18  C45  O38  106.44  3.000
 XS4  H17  C45  O38  111.94  3.000
 XS4  H20  C22  C30  119.41  3.000
 XS4  H20  C22  C15  120.94  3.000
 XS4  C30  C22  C15  119.63  3.000
 XS4  H21  C16  C13  119.73  3.000
 XS4  H21  C16  C9   120.20  3.000
 XS4  C13  C16  C9   120.05  3.000
 XS4  C21  C13  C6   116.26  3.000
 XS4  C6   C13  C16  118.55  3.000
 XS4  C21  C13  C16  125.18  3.000
 XS4  N4   C6   N3   117.43  3.000
 XS4  N3   C6   C13  121.54  3.000
 XS4  N4   C6   C13  121.03  3.000
 XS4  C6   N3   C1   119.07  3.000
 XS4  H22  C21  N17  117.24  3.000
 XS4  H22  C21  C13  119.91  3.000
 XS4  N17  C21  C13  122.85  3.000
 XS4  C14  N17  C21  116.38  3.000
 XS4  N24  C14  N4   117.63  3.000
 XS4  N4   C14  N17  126.35  3.000
 XS4  N24  C14  N17  116.02  3.000
 XS4  C14  N4   C6   117.12  3.000
 XS4  H23  N24  C31  119.10  3.000
 XS4  H23  N24  C14  116.97  3.000
 XS4  C31  N24  C14  123.85  3.000
 XS4  H25  C31  H24  106.78  3.000
 XS4  H25  C31  C10  109.31  3.000
 XS4  H24  C31  C10  109.35  3.000
 XS4  H25  C31  N24  110.22  3.000
 XS4  H24  C31  N24  110.60  3.000
 XS4  C10  C31  N24  110.50  3.000
 XS4  C11  C10  N8   107.72  3.000
 XS4  C11  C10  C31  129.36  3.000
 XS4  N8   C10  C31  122.93  3.000
 XS4  N2   N8   C10  109.16  3.000
 XS4  N5   N2   N8   108.13  3.000
 XS4  H29  C11  N5   123.70  3.000
 XS4  H29  C11  C10  132.05  3.000
 XS4  N5   C11  C10  104.25  3.000
 XS4  C19  N5   C11  128.65  3.000
 XS4  C19  N5   N2   120.61  3.000
 XS4  C11  N5   N2   110.74  3.000
 XS4  H31  C19  C25  109.14  3.000
 XS4  H31  C19  C26  109.20  3.000
 XS4  C25  C19  C26  110.35  3.000
 XS4  H31  C19  N5   104.87  3.000
 XS4  C25  C19  N5   111.41  3.000
 XS4  C26  C19  N5   111.69  3.000
 XS4  H33  C26  H32  107.68  3.000
 XS4  H33  C26  C33  109.30  3.000
 XS4  H32  C26  C33  109.65  3.000
 XS4  H33  C26  C19  110.03  3.000
 XS4  H32  C26  C19  110.35  3.000
 XS4  C33  C26  C19  109.80  3.000
 XS4  H35  C33  H34  106.70  3.000
 XS4  H35  C33  N18  108.97  3.000
 XS4  H34  C33  N18  111.75  3.000
 XS4  H35  C33  C26  109.06  3.000
 XS4  H34  C33  C26  109.23  3.000
 XS4  N18  C33  C26  111.01  3.000
 XS4  C35  N18  C34  112.04  3.000
 XS4  C34  N18  C33  111.13  3.000
 XS4  C35  N18  C33  112.05  3.000
 XS4  H38  C34  H37  106.65  3.000
 XS4  H38  C34  C25  108.88  3.000
 XS4  H37  C34  C25  109.54  3.000
 XS4  H38  C34  N18  109.28  3.000
 XS4  H37  C34  N18  111.37  3.000
 XS4  C25  C34  N18  110.99  3.000
 XS4  H40  C25  H39  107.66  3.000
 XS4  H40  C25  C34  109.83  3.000
 XS4  H39  C25  C34  108.84  3.000
 XS4  H40  C25  C19  110.47  3.000
 XS4  H39  C25  C19  110.21  3.000
 XS4  C34  C25  C19  109.80  3.000
 XS4  H42  C35  H41  106.03  3.000
 XS4  H42  C35  C36  108.57  3.000
 XS4  H41  C35  C36  109.47  3.000
 XS4  H42  C35  N18  107.80  3.000
 XS4  H41  C35  N18  112.28  3.000
 XS4  C36  C35  N18  112.42  3.000
 XS4  C42  C36  C43  118.70  3.000
 XS4  C43  C36  C35  120.86  3.000
 XS4  C42  C36  C35  120.42  3.000
 XS4  H43  C43  C46  119.59  3.000
 XS4  H43  C43  C36  119.59  3.000
 XS4  C46  C43  C36  120.82  3.000
 XS4  H44  C46  C48  120.14  3.000
 XS4  H44  C46  C43  119.78  3.000
 XS4  C48  C46  C43  120.08  3.000
 XS4  H45  C48  C47  120.30  3.000
 XS4  H45  C48  C46  120.20  3.000
 XS4  C47  C48  C46  119.50  3.000
 XS4  H46  C47  C42  119.71  3.000
 XS4  H46  C47  C48  120.05  3.000
 XS4  C42  C47  C48  120.24  3.000
 XS4  H47  C42  C47  120.03  3.000
 XS4  H47  C42  C36  119.32  3.000
 XS4  C47  C42  C36  120.65  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
 XS4  CONST_01  C13  C16  C9   C1      0.00   0.0  0
 XS4  CONST_04  C13  C6   N3   C1      0.00   0.0  0
 XS4  CONST_05  N4   C6   N3   C1    180.00   0.0  0
 XS4  CONST_06  C21  C13  C16  C9    180.00   0.0  0
 XS4  CONST_07  C6   C13  C16  C9      0.00   0.0  0
 XS4  CONST_08  C30  C22  C15  C9    180.00   0.0  0
 XS4  CONST_09  C29  C23  C15  C9    180.00   0.0  0
 XS4  CONST_10  C6   N3   C1   C9      0.00   0.0  0
 XS4  CONST_11  C28  C30  C22  C15     0.00   0.0  0
 XS4  CONST_12  C28  C29  C23  C15     0.00   0.0  0
 XS4  CONST_13  C13  C16  C9   C15   180.00   0.0  0
 XS4  CONST_14  N3   C1   C9   C15   180.00   0.0  0
 XS4  CONST_15  C30  C28  C29  C23     0.00   0.0  0
 XS4  CONST_16  C30  C22  C15  C23     0.00   0.0  0
 XS4  CONST_18  C22  C30  C28  C29     0.00   0.0  0
 XS4  CONST_19  C22  C15  C23  C29     0.00   0.0  0
 XS4  CONST_21  N17  C21  C13  C16   180.00   0.0  0
 XS4  CONST_22  N4   C6   C13  C16   180.00   0.0  0
 XS4  CONST_23  N3   C6   C13  C16     0.00   0.0  0
 XS4  CONST_24  N3   C1   C9   C16     0.00   0.0  0
 XS4  CONST_25  C14  N17  C21  C13     0.00   0.0  0
 XS4  CONST_26  C14  N4   C6   C13     0.00   0.0  0
 XS4  CONST_27  N17  C21  C13  C6      0.00   0.0  0
 XS4  CONST_28  N17  C14  N4   C6      0.00   0.0  0
 XS4  CONST_29  C21  C13  C6   N3    180.00   0.0  0
 XS4  CONST_30  C14  N4   C6   N3    180.00   0.0  0
 XS4  CONST_31  N4   C14  N17  C21     0.00   0.0  0
 XS4  CONST_32  N4   C6   C13  C21     0.00   0.0  0
 XS4  CONST_33  N5   N2   N8   C10     0.00   0.0  0
 XS4  CONST_34  N2   N5   C11  C10     0.00   0.0  0
 XS4  CONST_35  N5   C11  C10  N8      0.00   0.0  0
 XS4  CONST_36  C11  N5   N2   N8      0.00   0.0  0
 XS4  CONST_37  C11  C10  N8   N2      0.00   0.0  0
 XS4  CONST_38  C48  C47  C42  C36     0.00   0.0  0
 XS4  CONST_39  C48  C46  C43  C36     0.00   0.0  0
 XS4  CONST_40  C47  C42  C36  C43     0.00   0.0  0
 XS4  CONST_41  C47  C48  C46  C43     0.00   0.0  0
 XS4  CONST_42  C42  C47  C48  C46     0.00   0.0  0
 XS4  CONST_43  C42  C36  C43  C46     0.00   0.0  0
 XS4  CONST_44  C19  N5   C11  C10   180.00   0.0  0
 XS4  CONST_45  C19  N5   N2   N8    180.00   0.0  0
 XS4  CONST_46  C16  C9   C1   N7    180.00   0.0  0
 XS4  CONST_47  C15  C9   C1   N7      0.00   0.0  0
 XS4  CONST_48  C6   N3   C1   N7    180.00   0.0  0
 XS4  CONST_49  O38  C30  C22  C15   180.00   0.0  0
 XS4  CONST_50  O37  C29  C23  C15   180.00   0.0  0
 XS4  CONST_51  O38  C30  C28  C29   180.00   0.0  0
 XS4  CONST_52  C30  C28  C29  O37   180.00   0.0  0
 XS4  CONST_53  N24  C14  N4   C6    180.00   0.0  0
 XS4  CONST_54  N24  C14  N17  C21   180.00   0.0  0
 XS4  CONST_55  N2   N8   C10  C31   180.00   0.0  0
 XS4  CONST_56  N5   C11  C10  C31   180.00   0.0  0
 XS4  CONST_57  C47  C42  C36  C35   180.00   0.0  0
 XS4  CONST_58  C46  C43  C36  C35   180.00   0.0  0
 XS4  CONST_59  H21  C16  C9   C1    180.00   0.0  0
 XS4  CONST_60  H20  C22  C15  C9      0.00   0.0  0
 XS4  CONST_61  H12  C23  C15  C9      0.00   0.0  0
 XS4  CONST_62  H16  C28  C29  C23   180.00   0.0  0
 XS4  CONST_63  H22  C21  C13  C16     0.00   0.0  0
 XS4  CONST_64  H29  C11  C10  N8    180.00   0.0  0
 XS4  CONST_65  H46  C47  C42  C36   180.00   0.0  0
 XS4  CONST_66  H44  C46  C43  C36   180.00   0.0  0
 XS4  CONST_67  H47  C42  C36  C43   180.00   0.0  0
 XS4  CONST_68  H45  C48  C46  C43   180.00   0.0  0
 XS4  CONST_69  H43  C43  C46  C48   180.00   0.0  0
 XS4  CONST_72  C31  N24  C14  N17     0.00   0.0  0
 XS4  CONST_73  C31  N24  C14  N4    180.00   0.0  0
 XS4  CONST_74  H11  N7   C1   C9      0.00   0.0  0
 XS4  CONST_75  H23  N24  C14  N17   180.00   0.0  0
 XS4  CONST_77  C1   N7   C12  N20   180.00   0.0  0
 XS4  CONST_78  C32  N20  C12  O27     0.00   0.0  0
 XS4  CONST_79  N7   C12  N20  C32   180.00   0.0  0
 XS4  CONST_80  H1   N20  C12  O27   180.00   0.0  0
 XS4  Var_01    N18  C33  C26  C19   -57.06  30.0  1
 XS4  Var_02    N18  C34  C25  C19    57.24  30.0  1
 XS4  Var_03    C34  N18  C33  C26    60.39  30.0  1
 XS4  Var_04    C25  C34  N18  C33   -60.49  30.0  1
 XS4  Var_05    C36  C35  N18  C33   165.86  30.0  3
 XS4  Var_06    C42  C36  C35  N18   -44.67  30.0  2
 XS4  Var_07    C28  C29  O37  C44    -1.06  30.0  2
 XS4  Var_08    C22  C30  O38  C45  -178.58  30.0  2
 XS4  Var_09    C10  C31  N24  C14   175.73  30.0  1
 XS4  Var_10    N8   C10  C31  N24   -77.84  30.0  2
 XS4  Var_11    H13  C44  O37  C29  -179.32  30.0  3
 XS4  Var_12    H17  C45  O38  C30    60.55  30.0  3
 XS4  Var_13    C39  C32  N20  C12    63.53  30.0  3
 XS4  Var_14    H8   C39  C32  N20    55.89  30.0  3
 XS4  Var_15    H5   C40  C32  N20    66.19  30.0  3
 XS4  Var_16    H2   C41  C32  N20    60.11  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
 XS4  chir_01  C19  N5  C26  C25  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
 XS4  plan-1  C31  0.020
 XS4  plan-1  C10  0.020
 XS4  plan-1  N8   0.020
 XS4  plan-1  N2   0.020
 XS4  plan-1  C11  0.020
 XS4  plan-1  N5   0.020
 XS4  plan-1  C19  0.020
 XS4  plan-1  H29  0.020
 XS4  plan-2  C9   0.020
 XS4  plan-2  C15  0.020
 XS4  plan-2  C23  0.020
 XS4  plan-2  C29  0.020
 XS4  plan-2  O37  0.020
 XS4  plan-2  C28  0.020
 XS4  plan-2  C30  0.020
 XS4  plan-2  O38  0.020
 XS4  plan-2  C22  0.020
 XS4  plan-2  H12  0.020
 XS4  plan-2  H16  0.020
 XS4  plan-2  H20  0.020
 XS4  plan-3  C35  0.020
 XS4  plan-3  C36  0.020
 XS4  plan-3  C43  0.020
 XS4  plan-3  C46  0.020
 XS4  plan-3  C48  0.020
 XS4  plan-3  C47  0.020
 XS4  plan-3  C42  0.020
 XS4  plan-3  H43  0.020
 XS4  plan-3  H44  0.020
 XS4  plan-3  H45  0.020
 XS4  plan-3  H46  0.020
 XS4  plan-3  H47  0.020
 XS4  plan-4  N7   0.020
 XS4  plan-4  C1   0.020
 XS4  plan-4  C9   0.020
 XS4  plan-4  C15  0.020
 XS4  plan-4  C16  0.020
 XS4  plan-4  C13  0.020
 XS4  plan-4  C6   0.020
 XS4  plan-4  N3   0.020
 XS4  plan-4  C21  0.020
 XS4  plan-4  N17  0.020
 XS4  plan-4  C14  0.020
 XS4  plan-4  N4   0.020
 XS4  plan-4  N24  0.020
 XS4  plan-4  H21  0.020
 XS4  plan-4  H22  0.020
 XS4  plan-5  O27  0.020
 XS4  plan-5  C12  0.020
 XS4  plan-5  N20  0.020
 XS4  plan-5  C32  0.020
 XS4  plan-5  N7   0.020
 XS4  plan-5  C1   0.020
 XS4  plan-5  H1   0.020
 XS4  plan-5  H11  0.020
 XS4  plan-6  C14  0.020
 XS4  plan-6  N24  0.020
 XS4  plan-6  C31  0.020
 XS4  plan-6  H23  0.020

