# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Sat May 30 17:31:52 2020
#   Inital geometry file: a 222 line input string
#   Ligand name: N'-[(2S,3S)-3-hydroxy-1-phenyl-4-{[2-(pyridin-2-yl)propan-2-yl]amino}butan-2-yl]-N,N-dipropyl-5-(pyridin-1(2H)-yl)benzene-1,3-dicarboxamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCCN(CCC)C(=O)c1cc(cc(c1)C(=O)N[C@@H](Cc2ccccc2)[C@@H](O)CNC(C)(C)c3ccccn3)N4CC=CC=C4
#
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
 49W  49W  N'-[(2S,3S)-3-hydroxy-1-phenyl-4-{[2-(pyridin-2-yl)propan-2-yl]amino}butan-2-yl]-N,N-dipropyl-5-(pyridin-1(2H)-yl)benzene-1,3-dicarboxamide  ligand  92  45  .  2021-08-04  2021-08-04  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_49W
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
 49W  O3   O  O     0  -0.469   -0.2338  -2.1254  -1.7781
 49W  C15  C  C     0   0.527    0.0375  -1.3452  -0.8814
 49W  C25  C  CR6   0  -0.011    1.2518  -0.4759  -0.9471
 49W  C24  C  CR16  0  -0.352    1.2172   0.8658  -0.5855
 49W  C26  C  CR16  0  -0.364    2.4234  -1.0554  -1.4070
 49W  C27  C  CR6   0   0.433    3.6097  -0.3196  -1.4551
 49W  N2   N  NT    0  -0.572    4.7972  -0.9223  -1.8430
 49W  C30  C  C1    0   0.012    5.0190  -2.2618  -1.5951
 49W  C31  C  C1    0  -0.414    6.0589  -2.9206  -2.1317
 49W  C32  C  C1    0  -0.173    6.9202  -2.2175  -3.0616
 49W  C29  C  C1    0  -0.316    6.8405  -0.8885  -3.1622
 49W  C47  C  CH2   0  -0.306    5.9287  -0.1033  -2.2633
 49W  C22  C  CR16  0  -0.360    3.5675   1.0319  -1.0984
 49W  C23  C  CR6   0  -0.030    2.3833   1.6148  -0.6706
 49W  C28  C  C     0   0.513    2.3226   3.0822  -0.3672
 49W  N3   N  NT    0  -0.444    3.1043   3.5556   0.6218
 49W  C33  C  CH2   0  -0.305    3.7956   2.7215   1.5949
 49W  C34  C  CH2   0  -0.435    5.3150   2.7644   1.4835
 49W  C35  C  CH3   0  -0.665    5.9697   1.8827   2.5370
 49W  C36  C  CH2   0  -0.305    3.0793   4.9830   0.9078
 49W  C37  C  CH2   0  -0.430    1.9541   5.3902   1.8526
 49W  C38  C  CH3   0  -0.666    2.0223   6.8727   2.1898
 49W  O6   O  O     0  -0.490    1.5805   3.7943  -1.0318
 49W  N1   N  NH1   0  -0.645   -0.6944  -1.2012   0.2445
 49W  C11  C  CH1   0  -0.103   -1.7056  -2.1612   0.6446
 49W  C14  C  CH2   0  -0.525   -1.1770  -3.0236   1.8031
 49W  C19  C  CR6   0   0.140    0.1323  -3.6711   1.4476
 49W  C20  C  CR16  0  -0.319    1.3444  -3.1137   1.8464
 49W  C21  C  CR16  0  -0.237    2.5528  -3.6733   1.4494
 49W  C16  C  CR16  0  -0.276    2.5652  -4.8050   0.6464
 49W  C17  C  CR16  0  -0.240    1.3620  -5.3755   0.2481
 49W  C18  C  CR16  0  -0.292    0.1592  -4.8100   0.6449
 49W  C10  C  CH1   0   0.023   -3.0327  -1.4788   0.9830
 49W  O2   O  OH1   0  -0.665   -2.9010  -0.5614   2.0504
 49W  C9   C  CH2   0  -0.291   -3.6682  -0.8311  -0.2395
 49W  N4   N  NH1   0  -0.623   -5.0081  -0.3849   0.0791
 49W  C7   C  CT    0   0.041   -5.8211   0.1072  -1.0271
 49W  C12  C  CH3   0  -0.662   -5.0663   1.0694  -1.9635
 49W  C13  C  CH3   0  -0.647   -6.3328  -1.0974  -1.8236
 49W  C3   C  CR6   0   0.283   -6.9924   0.8890  -0.4351
 49W  N5   N  N     0  -0.440   -6.8773   1.3102   0.8178
 49W  C1   C  CR16  0  -0.070   -7.8527   2.0365   1.3543
 49W  C6   C  CR16  0  -0.335   -9.0011   2.3896   0.6693
 49W  C5   C  CR16  0  -0.151   -9.1254   1.9622  -0.6458
 49W  C4   C  CR16  0  -0.334   -8.1115   1.2059  -1.2060
 49W  H1   H  HCR6  0   0.265    0.2949   1.3300  -0.2596
 49W  H2   H  HCR6  0   0.278    2.4048  -2.0881  -1.7291
 49W  H3   H  H     0   0.277    4.3102  -2.7526  -0.9404
 49W  H4   H  H     0   0.256    6.2128  -3.9642  -1.9011
 49W  H5   H  H     0   0.253    7.6024  -2.7814  -3.6852
 49W  H6   H  H     0   0.259    7.4447  -0.3315  -3.8661
 49W  H7   H  HCH2  0   0.262    5.5485   0.7666  -2.8003
 49W  H8   H  HCH2  0   0.234    6.4811   0.2841  -1.3910
 49W  H9   H  HCR6  0   0.283    4.4605   1.6398  -1.1417
 49W  H10  H  HCH2  0   0.254    3.4977   3.0534   2.5947
 49W  H11  H  HCH2  0   0.261    3.4468   1.6932   1.5046
 49W  H12  H  HCH2  0   0.223    5.6242   2.4406   0.4871
 49W  H13  H  HCH2  0   0.232    5.6688   3.7922   1.5954
 49W  H14  H  HCH3  0   0.225    5.6758   2.1828   3.5441
 49W  H15  H  HCH3  0   0.222    5.6880   0.8361   2.4090
 49W  H16  H  HCH3  0   0.237    7.0561   1.9414   2.4776
 49W  H17  H  HCH2  0   0.244    4.0429   5.2499   1.3471
 49W  H18  H  HCH2  0   0.251    3.0039   5.5370  -0.0279
 49W  H19  H  HCH2  0   0.230    0.9915   5.1544   1.3944
 49W  H20  H  HCH2  0   0.223    2.0155   4.8008   2.7718
 49W  H21  H  HCH3  0   0.221    2.9689   7.1257   2.6708
 49W  H22  H  HCH3  0   0.222    1.9325   7.4871   1.2925
 49W  H23  H  HCH3  0   0.234    1.2201   7.1608   2.8691
 49W  H24  H  HNH1  0   0.398   -0.2669  -0.6678   0.9873
 49W  H25  H  HCH1  0   0.267   -1.8829  -2.8165  -0.2095
 49W  H26  H  HCH2  0   0.254   -1.0681  -2.4075   2.6988
 49W  H27  H  HCH2  0   0.258   -1.9275  -3.7853   2.0279
 49W  H28  H  HCR6  0   0.246    1.3486  -2.2347   2.4809
 49W  H29  H  HCR6  0   0.253    3.4848  -3.2238   1.7684
 49W  H30  H  HCR6  0   0.252    3.5052  -5.2467   0.3405
 49W  H31  H  HCR6  0   0.252    1.3613  -6.2621  -0.3732
 49W  H32  H  HCR6  0   0.244   -0.7751  -5.2584   0.3265
 49W  H33  H  HCH1  0   0.234   -3.7123  -2.2580   1.3426
 49W  H34  H  HOH1  0   0.443   -2.4552   0.2285   1.7241
 49W  H35  H  HCH2  0   0.205   -3.0100  -0.0267  -0.6037
 49W  H36  H  HCH2  0   0.229   -3.7080  -1.5756  -1.0386
 49W  H37  H  HNH1  0   0.344   -4.9730   0.3247   0.7997
 49W  H39  H  HCH3  0   0.236   -4.2435   0.5616  -2.4700
 49W  H40  H  HCH3  0   0.237   -5.7247   1.4710  -2.7345
 49W  H41  H  HCH3  0   0.232   -4.6530   1.9107  -1.4034
 49W  H42  H  HCH3  0   0.234   -6.9410  -1.7467  -1.1935
 49W  H43  H  HCH3  0   0.227   -6.9243  -0.8028  -2.6898
 49W  H44  H  HCH3  0   0.236   -5.4959  -1.6853  -2.2035
 49W  H45  H  HCR6  0   0.261   -7.7068   2.3520   2.3815
 49W  H46  H  HCR6  0   0.269   -9.7687   2.9812   1.1484
 49W  H47  H  HCR6  0   0.272  -10.0008   2.2175  -1.2288
 49W  H48  H  HCR6  0   0.263   -8.1939   0.8744  -2.2318

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
 49W  C13  C7   single    1.532  0.020  1.532
 49W  C12  C7   single    1.540  0.020  1.540
 49W  C7   N4   single    1.458  0.020  1.458
 49W  C7   C3   single    1.528  0.020  1.528
 49W  N4   C9   single    1.448  0.020  1.448
 49W  C3   C4   aromatic  1.395  0.020  1.395
 49W  C3   N5   aromatic  1.327  0.020  1.327
 49W  C4   C5   aromatic  1.383  0.020  1.383
 49W  O2   C10  single    1.414  0.020  1.414
 49W  N5   C1   aromatic  1.329  0.020  1.329
 49W  C9   C10  single    1.523  0.020  1.523
 49W  C5   C6   aromatic  1.388  0.020  1.388
 49W  C10  C11  single    1.530  0.020  1.530
 49W  C1   C6   aromatic  1.383  0.020  1.383
 49W  C11  C14  single    1.538  0.020  1.538
 49W  C11  N1   single    1.451  0.020  1.451
 49W  C14  C19  single    1.503  0.020  1.503
 49W  N1   C15  single    1.351  0.020  1.351
 49W  C19  C20  aromatic  1.392  0.020  1.392
 49W  C19  C18  aromatic  1.394  0.020  1.394
 49W  C15  O3   double    1.219  0.020  1.219
 49W  C15  C25  single    1.495  0.020  1.495
 49W  C20  C21  aromatic  1.390  0.020  1.390
 49W  C18  C17  aromatic  1.387  0.020  1.387
 49W  C25  C26  aromatic  1.386  0.020  1.386
 49W  C25  C24  aromatic  1.390  0.020  1.390
 49W  C26  C27  aromatic  1.397  0.020  1.397
 49W  C31  C30  double    1.343  0.020  1.343
 49W  C31  C32  single    1.449  0.020  1.449
 49W  C30  N2   single    1.380  0.020  1.380
 49W  C32  C29  double    1.335  0.020  1.335
 49W  C24  C23  aromatic  1.388  0.020  1.388
 49W  N2   C27  single    1.387  0.020  1.387
 49W  N2   C47  single    1.459  0.020  1.459
 49W  C27  C22  aromatic  1.398  0.020  1.398
 49W  C21  C16  aromatic  1.388  0.020  1.388
 49W  C29  C47  single    1.502  0.020  1.502
 49W  C17  C16  aromatic  1.390  0.020  1.390
 49W  C23  C22  aromatic  1.388  0.020  1.388
 49W  C23  C28  single    1.500  0.020  1.500
 49W  O6   C28  double    1.225  0.020  1.225
 49W  C28  N3   single    1.347  0.020  1.347
 49W  N3   C36  single    1.456  0.020  1.456
 49W  N3   C33  single    1.456  0.020  1.456
 49W  C37  C36  single    1.525  0.020  1.525
 49W  C37  C38  single    1.522  0.020  1.522
 49W  C33  C34  single    1.524  0.020  1.524
 49W  C34  C35  single    1.522  0.020  1.522
 49W  C24  H1   single    0.930  0.020  1.080
 49W  C26  H2   single    0.930  0.020  1.080
 49W  C30  H3   single    0.930  0.020  1.080
 49W  C31  H4   single    0.930  0.020  1.080
 49W  C32  H5   single    0.930  0.020  1.080
 49W  C29  H6   single    0.930  0.020  1.080
 49W  C47  H7   single    0.970  0.020  1.090
 49W  C47  H8   single    0.970  0.020  1.090
 49W  C22  H9   single    0.930  0.020  1.080
 49W  C33  H10  single    0.970  0.020  1.090
 49W  C33  H11  single    0.970  0.020  1.090
 49W  C34  H12  single    0.970  0.020  1.090
 49W  C34  H13  single    0.970  0.020  1.090
 49W  C35  H14  single    0.970  0.020  1.090
 49W  C35  H15  single    0.970  0.020  1.090
 49W  C35  H16  single    0.970  0.020  1.090
 49W  C36  H17  single    0.970  0.020  1.090
 49W  C36  H18  single    0.970  0.020  1.090
 49W  C37  H19  single    0.970  0.020  1.090
 49W  C37  H20  single    0.970  0.020  1.090
 49W  C38  H21  single    0.970  0.020  1.090
 49W  C38  H22  single    0.970  0.020  1.090
 49W  C38  H23  single    0.970  0.020  1.090
 49W  N1   H24  single    0.890  0.020  1.040
 49W  C11  H25  single    0.970  0.020  1.090
 49W  C14  H26  single    0.970  0.020  1.090
 49W  C14  H27  single    0.970  0.020  1.090
 49W  C20  H28  single    0.930  0.020  1.080
 49W  C21  H29  single    0.930  0.020  1.080
 49W  C16  H30  single    0.930  0.020  1.080
 49W  C17  H31  single    0.930  0.020  1.080
 49W  C18  H32  single    0.930  0.020  1.080
 49W  C10  H33  single    0.970  0.020  1.090
 49W  O2   H34  single    0.850  0.020  0.980
 49W  C9   H35  single    0.970  0.020  1.090
 49W  C9   H36  single    0.970  0.020  1.090
 49W  N4   H37  single    0.890  0.020  1.040
 49W  C12  H39  single    0.970  0.020  1.090
 49W  C12  H40  single    0.970  0.020  1.090
 49W  C12  H41  single    0.970  0.020  1.090
 49W  C13  H42  single    0.970  0.020  1.090
 49W  C13  H43  single    0.970  0.020  1.090
 49W  C13  H44  single    0.970  0.020  1.090
 49W  C1   H45  single    0.930  0.020  1.080
 49W  C6   H46  single    0.930  0.020  1.080
 49W  C5   H47  single    0.930  0.020  1.080
 49W  C4   H48  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
 49W  N1   C15  C25  114.51  3.000
 49W  C25  C15  O3   121.37  3.000
 49W  N1   C15  O3   124.12  3.000
 49W  C26  C25  C24  120.74  3.000
 49W  C24  C25  C15  121.98  3.000
 49W  C26  C25  C15  117.27  3.000
 49W  H1   C24  C23  120.17  3.000
 49W  H1   C24  C25  120.88  3.000
 49W  C23  C24  C25  118.94  3.000
 49W  H2   C26  C27  120.48  3.000
 49W  H2   C26  C25  118.91  3.000
 49W  C27  C26  C25  120.61  3.000
 49W  C22  C27  N2   121.13  3.000
 49W  C22  C27  C26  118.34  3.000
 49W  N2   C27  C26  120.52  3.000
 49W  C47  N2   C30  118.17  3.000
 49W  C47  N2   C27  120.05  3.000
 49W  C30  N2   C27  120.60  3.000
 49W  H3   C30  C31  121.76  3.000
 49W  H3   C30  N2   116.32  3.000
 49W  C31  C30  N2   121.92  3.000
 49W  H4   C31  C32  121.41  3.000
 49W  H4   C31  C30  119.95  3.000
 49W  C32  C31  C30  118.59  3.000
 49W  H5   C32  C29  120.84  3.000
 49W  H5   C32  C31  119.43  3.000
 49W  C29  C32  C31  119.72  3.000
 49W  H6   C29  C47  117.34  3.000
 49W  H6   C29  C32  121.88  3.000
 49W  C47  C29  C32  120.76  3.000
 49W  H8   C47  H7   106.50  3.000
 49W  H8   C47  C29  110.66  3.000
 49W  H7   C47  C29  109.51  3.000
 49W  H8   C47  N2   110.97  3.000
 49W  H7   C47  N2   108.62  3.000
 49W  C29  C47  N2   110.48  3.000
 49W  H9   C22  C23  118.76  3.000
 49W  H9   C22  C27  120.55  3.000
 49W  C23  C22  C27  120.69  3.000
 49W  C28  C23  C22  120.53  3.000
 49W  C28  C23  C24  118.78  3.000
 49W  C22  C23  C24  120.60  3.000
 49W  O6   C28  N3   123.09  3.000
 49W  N3   C28  C23  117.97  3.000
 49W  O6   C28  C23  118.93  3.000
 49W  C36  N3   C33  116.00  3.000
 49W  C33  N3   C28  124.40  3.000
 49W  C36  N3   C28  118.61  3.000
 49W  H11  C33  H10  105.94  3.000
 49W  H11  C33  C34  109.85  3.000
 49W  H10  C33  C34  109.23  3.000
 49W  H11  C33  N3   109.47  3.000
 49W  H10  C33  N3   107.91  3.000
 49W  C34  C33  N3   114.10  3.000
 49W  H13  C34  H12  106.30  3.000
 49W  H13  C34  C35  109.56  3.000
 49W  H12  C34  C35  109.75  3.000
 49W  H13  C34  C33  109.99  3.000
 49W  H12  C34  C33  109.90  3.000
 49W  C35  C34  C33  111.22  3.000
 49W  H16  C35  H15  107.62  3.000
 49W  H16  C35  H14  107.70  3.000
 49W  H15  C35  H14  107.60  3.000
 49W  H16  C35  C34  111.10  3.000
 49W  H15  C35  C34  111.31  3.000
 49W  H14  C35  C34  111.33  3.000
 49W  H18  C36  H17  106.39  3.000
 49W  H18  C36  C37  110.19  3.000
 49W  H17  C36  C37  109.67  3.000
 49W  H18  C36  N3   109.32  3.000
 49W  H17  C36  N3   107.66  3.000
 49W  C37  C36  N3   113.34  3.000
 49W  H20  C37  H19  106.62  3.000
 49W  H20  C37  C38  109.65  3.000
 49W  H19  C37  C38  110.05  3.000
 49W  H20  C37  C36  109.60  3.000
 49W  H19  C37  C36  109.44  3.000
 49W  C38  C37  C36  111.37  3.000
 49W  H23  C38  H22  107.65  3.000
 49W  H23  C38  H21  107.60  3.000
 49W  H22  C38  H21  107.65  3.000
 49W  H23  C38  C37  111.26  3.000
 49W  H22  C38  C37  111.26  3.000
 49W  H21  C38  C37  111.24  3.000
 49W  H24  N1   C11  116.23  3.000
 49W  H24  N1   C15  116.12  3.000
 49W  C11  N1   C15  122.49  3.000
 49W  H25  C11  C10  107.46  3.000
 49W  H25  C11  C14  107.98  3.000
 49W  C10  C11  C14  112.43  3.000
 49W  H25  C11  N1   107.15  3.000
 49W  C14  C11  N1   109.83  3.000
 49W  C10  C11  N1   111.74  3.000
 49W  H27  C14  H26  107.03  3.000
 49W  H27  C14  C19  110.28  3.000
 49W  H26  C14  C19  110.48  3.000
 49W  H27  C14  C11  108.05  3.000
 49W  H26  C14  C11  109.61  3.000
 49W  C19  C14  C11  111.27  3.000
 49W  C18  C19  C20  118.38  3.000
 49W  C18  C19  C14  120.33  3.000
 49W  C20  C19  C14  121.20  3.000
 49W  H28  C20  C21  119.37  3.000
 49W  H28  C20  C19  119.71  3.000
 49W  C21  C20  C19  120.92  3.000
 49W  H29  C21  C16  120.09  3.000
 49W  H29  C21  C20  119.81  3.000
 49W  C16  C21  C20  120.10  3.000
 49W  H30  C16  C17  120.21  3.000
 49W  H30  C16  C21  120.26  3.000
 49W  C17  C16  C21  119.53  3.000
 49W  H31  C17  C18  119.84  3.000
 49W  H31  C17  C16  120.07  3.000
 49W  C18  C17  C16  120.09  3.000
 49W  H32  C18  C17  119.64  3.000
 49W  H32  C18  C19  119.38  3.000
 49W  C17  C18  C19  120.98  3.000
 49W  H33  C10  C9   107.90  3.000
 49W  H33  C10  O2   105.77  3.000
 49W  C9   C10  O2   111.66  3.000
 49W  H33  C10  C11  107.07  3.000
 49W  C9   C10  C11  111.97  3.000
 49W  O2   C10  C11  112.06  3.000
 49W  H34  O2   C10  108.62  3.000
 49W  H36  C9   H35  106.11  3.000
 49W  H36  C9   N4   109.71  3.000
 49W  H35  C9   N4   113.63  3.000
 49W  H36  C9   C10  108.21  3.000
 49W  H35  C9   C10  109.07  3.000
 49W  N4   C9   C10  109.92  3.000
 49W  H37  N4   C7   108.84  3.000
 49W  H37  N4   C9   109.92  3.000
 49W  C7   N4   C9   116.94  3.000
 49W  C3   C7   C13  110.35  3.000
 49W  C3   C7   C12  106.95  3.000
 49W  C13  C7   C12  109.80  3.000
 49W  C3   C7   N4   107.83  3.000
 49W  C12  C7   N4   113.50  3.000
 49W  C13  C7   N4   108.38  3.000
 49W  H41  C12  H40  107.91  3.000
 49W  H41  C12  H39  108.13  3.000
 49W  H40  C12  H39  107.36  3.000
 49W  H41  C12  C7   110.79  3.000
 49W  H40  C12  C7   111.35  3.000
 49W  H39  C12  C7   111.16  3.000
 49W  H44  C13  H43  106.58  3.000
 49W  H44  C13  H42  107.96  3.000
 49W  H43  C13  H42  108.52  3.000
 49W  H44  C13  C7   110.39  3.000
 49W  H43  C13  C7   112.46  3.000
 49W  H42  C13  C7   110.74  3.000
 49W  C4   C3   N5   121.28  3.000
 49W  N5   C3   C7   117.51  3.000
 49W  C4   C3   C7   121.14  3.000
 49W  C1   N5   C3   119.40  3.000
 49W  H45  C1   C6   120.43  3.000
 49W  H45  C1   N5   116.27  3.000
 49W  C6   C1   N5   123.30  3.000
 49W  H46  C6   C5   121.65  3.000
 49W  H46  C6   C1   120.65  3.000
 49W  C5   C6   C1   117.70  3.000
 49W  H47  C5   C4   120.24  3.000
 49W  H47  C5   C6   120.67  3.000
 49W  C4   C5   C6   119.09  3.000
 49W  H48  C4   C5   119.73  3.000
 49W  H48  C4   C3   121.04  3.000
 49W  C5   C4   C3   119.23  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
 49W  CONST_01  C22  C27  C26  C25     0.00   0.0  0
 49W  CONST_02  C22  C23  C24  C25     0.00   0.0  0
 49W  CONST_03  C27  C26  C25  C24     0.00   0.0  0
 49W  CONST_04  C27  C22  C23  C24     0.00   0.0  0
 49W  CONST_05  C23  C24  C25  C26     0.00   0.0  0
 49W  CONST_06  C23  C22  C27  C26     0.00   0.0  0
 49W  CONST_07  C16  C21  C20  C19     0.00   0.0  0
 49W  CONST_08  C16  C17  C18  C19     0.00   0.0  0
 49W  CONST_09  C17  C18  C19  C20     0.00   0.0  0
 49W  CONST_10  C17  C16  C21  C20     0.00   0.0  0
 49W  CONST_11  C18  C19  C20  C21     0.00   0.0  0
 49W  CONST_12  C18  C17  C16  C21     0.00   0.0  0
 49W  CONST_13  C6   C5   C4   C3      0.00   0.0  0
 49W  CONST_14  C6   C1   N5   C3      0.00   0.0  0
 49W  CONST_15  C5   C4   C3   N5      0.00   0.0  0
 49W  CONST_16  C5   C6   C1   N5      0.00   0.0  0
 49W  CONST_17  C4   C3   N5   C1      0.00   0.0  0
 49W  CONST_18  C4   C5   C6   C1      0.00   0.0  0
 49W  CONST_19  N2   C27  C26  C25   180.00   0.0  0
 49W  CONST_20  C23  C22  C27  N2    180.00   0.0  0
 49W  CONST_21  C27  C26  C25  C15   180.00   0.0  0
 49W  CONST_22  C23  C24  C25  C15   180.00   0.0  0
 49W  CONST_23  C28  C23  C24  C25   180.00   0.0  0
 49W  CONST_24  C28  C23  C22  C27   180.00   0.0  0
 49W  CONST_25  C21  C20  C19  C14   180.00   0.0  0
 49W  CONST_26  C17  C18  C19  C14   180.00   0.0  0
 49W  CONST_27  C5   C4   C3   C7    180.00   0.0  0
 49W  CONST_28  C1   N5   C3   C7    180.00   0.0  0
 49W  CONST_29  H2   C26  C25  C24   180.00   0.0  0
 49W  CONST_30  H9   C22  C23  C24   180.00   0.0  0
 49W  CONST_31  H1   C24  C25  C26   180.00   0.0  0
 49W  CONST_32  H29  C21  C20  C19   180.00   0.0  0
 49W  CONST_33  H31  C17  C18  C19   180.00   0.0  0
 49W  CONST_34  H32  C18  C19  C20   180.00   0.0  0
 49W  CONST_35  H30  C16  C21  C20   180.00   0.0  0
 49W  CONST_36  H28  C20  C21  C16   180.00   0.0  0
 49W  CONST_37  H47  C5   C4   C3    180.00   0.0  0
 49W  CONST_38  H45  C1   N5   C3    180.00   0.0  0
 49W  CONST_39  H48  C4   C3   N5    180.00   0.0  0
 49W  CONST_40  H46  C6   C1   N5    180.00   0.0  0
 49W  CONST_42  C36  N3   C28  C23   180.00   0.0  0
 49W  CONST_43  C33  N3   C28  C23     0.00   0.0  0
 49W  CONST_44  H24  N1   C15  C25     0.00   0.0  0
 49W  CONST_45  C11  N1   C15  O3      0.00   0.0  0
 49W  CONST_46  O6   C28  N3   C33   180.00   0.0  0
 49W  CONST_47  O6   C28  N3   C36     0.00   0.0  0
 49W  Var_01    C30  N2   C27  C26   -30.41  30.0  2
 49W  Var_02    C31  C30  N2   C27   169.67  30.0  1
 49W  Var_03    C29  C47  N2   C27  -155.71  30.0  1
 49W  Var_04    C32  C31  C30  N2     -3.85  30.0  1
 49W  Var_05    C32  C29  C47  N2    -27.63  30.0  1
 49W  Var_06    C29  C32  C31  C30    13.46  30.0  1
 49W  Var_07    C47  C29  C32  C31     3.79  30.0  1
 49W  Var_08    C26  C25  C15  O3    -42.21  30.0  2
 49W  Var_09    O6   C28  C23  C24   -59.02  30.0  2
 49W  Var_10    C20  C19  C14  C11    97.39  30.0  2
 49W  Var_11    C4   C3   C7   N4   -164.31  30.0  2
 49W  Var_12    C3   C7   N4   C9   -163.55  30.0  1
 49W  Var_13    H42  C13  C7   C3    -57.58  30.0  3
 49W  Var_14    H39  C12  C7   C3   -176.78  30.0  3
 49W  Var_15    C37  C36  N3   C28    85.08  30.0  3
 49W  Var_16    C34  C33  N3   C28   113.82  30.0  3
 49W  Var_17    C38  C37  C36  N3    176.43  30.0  1
 49W  Var_18    C35  C34  C33  N3    179.43  30.0  3
 49W  Var_19    C7   N4   C9   C10  -172.49  30.0  2
 49W  Var_20    H14  C35  C34  C33   -58.02  30.0  3
 49W  Var_21    H21  C38  C37  C36   -59.77  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
 49W  chir_01  C11  C10  C14  N1  positiv
 49W  chir_02  C10  O2   C11  C9  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
 49W  plan-1  C15  0.020
 49W  plan-1  C25  0.020
 49W  plan-1  C24  0.020
 49W  plan-1  C26  0.020
 49W  plan-1  C27  0.020
 49W  plan-1  N2   0.020
 49W  plan-1  C22  0.020
 49W  plan-1  C23  0.020
 49W  plan-1  C28  0.020
 49W  plan-1  H1   0.020
 49W  plan-1  H2   0.020
 49W  plan-1  H9   0.020
 49W  plan-2  C14  0.020
 49W  plan-2  C19  0.020
 49W  plan-2  C20  0.020
 49W  plan-2  C21  0.020
 49W  plan-2  C16  0.020
 49W  plan-2  C17  0.020
 49W  plan-2  C18  0.020
 49W  plan-2  H28  0.020
 49W  plan-2  H29  0.020
 49W  plan-2  H30  0.020
 49W  plan-2  H31  0.020
 49W  plan-2  H32  0.020
 49W  plan-3  C7   0.020
 49W  plan-3  C3   0.020
 49W  plan-3  N5   0.020
 49W  plan-3  C1   0.020
 49W  plan-3  C6   0.020
 49W  plan-3  C5   0.020
 49W  plan-3  C4   0.020
 49W  plan-3  H45  0.020
 49W  plan-3  H46  0.020
 49W  plan-3  H47  0.020
 49W  plan-3  H48  0.020
 49W  plan-4  C23  0.020
 49W  plan-4  C28  0.020
 49W  plan-4  N3   0.020
 49W  plan-4  C33  0.020
 49W  plan-4  C36  0.020
 49W  plan-4  O6   0.020
 49W  plan-5  O3   0.020
 49W  plan-5  C15  0.020
 49W  plan-5  C25  0.020
 49W  plan-5  N1   0.020
 49W  plan-5  C11  0.020
 49W  plan-5  H24  0.020
 49W  plan-6  C27  0.020
 49W  plan-6  N2   0.020
 49W  plan-6  C30  0.020
 49W  plan-6  C47  0.020

