# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Apr  8 04:37:42 2020
#   Inital geometry file: a 178 line input string
#   Ligand name: methyl ~{N}-[4-[2-[(1~{S})-1-[[(~{E})-3-[5-chloranyl-2-(1,2,3,4-tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-2-phenyl-ethyl]pyridin-4-yl]phenyl]carbamate
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COC(=O)Nc1ccc(cc1)c2ccnc(c2)[C@H](Cc3ccccc3)NC(=O)/C=C/c4cc(Cl)ccc4n5cnnn5
#
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
 5SU  5SU  'methyl ~{N}-[4-[2-[(1~{S})-1-[[(~{E})-3-[5-chloranyl-2-(1,2,3,4-tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-2-phenyl-ethyl]pyridin-4-yl]phenyl]carbamate'  ligand  68  42  .  2022-07-23  2022-07-26
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

data_comp_5SU
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
 5SU  C18  C   C     0   0.590  -1.9179   0.3704  -0.3309
 5SU  C16  C   CR6   0   0.146  -0.7729   3.1643  -1.7954
 5SU  C15  C   CH2   0  -0.517   0.2793   2.9348  -0.7509
 5SU  C20  C   CR16  0  -0.297  -0.5193   2.8710  -3.1330
 5SU  C21  C   CR16  0  -0.243  -1.5024   3.0402  -4.0971
 5SU  C22  C   CR16  0  -0.272  -2.7619   3.5017  -3.7348
 5SU  C23  C   CR16  0  -0.240  -3.0265   3.7957  -2.4043
 5SU  C24  C   CR16  0  -0.305  -2.0373   3.6291  -1.4441
 5SU  C11  C   CR6   0   0.371   7.5851  -0.5064   0.4501
 5SU  C12  C   CR16  0  -0.331   7.3663   0.4180   1.4761
 5SU  C34  C   CR16  0  -0.226  -8.0649  -0.9017   1.6947
 5SU  C33  C   CR16  0  -0.262  -7.5637  -1.8966   0.8745
 5SU  C1   C   CR6   0   0.290   1.3512   1.3179   0.8161
 5SU  N2   N   N     0  -0.439   1.0245   1.6530   2.0587
 5SU  C3   C   CR16  0  -0.067   1.9652   1.5657   2.9909
 5SU  C4   C   CR16  0  -0.394   3.2605   1.1518   2.7350
 5SU  C5   C   CR6   0   0.206   3.6182   0.8039   1.4322
 5SU  C6   C   CR16  0  -0.407   2.6230   0.8954   0.4603
 5SU  C7   C   CR6   0   0.080   4.9798   0.3559   1.0984
 5SU  C8   C   CR16  0  -0.297   6.0903   0.8359   1.7949
 5SU  C9   C   CR16  0  -0.301   6.4828  -0.9988  -0.2506
 5SU  C10  C   CR16  0  -0.301   5.2091  -0.5631   0.0767
 5SU  C14  C   CH1   0  -0.145   0.2768   1.4809  -0.2336
 5SU  N17  N   NH1   0  -0.658  -1.0087   1.1267   0.3092
 5SU  O19  O   O     0  -0.485  -1.7236  -0.1614  -1.4145
 5SU  C25  C   C     0   0.751   9.3935  -1.7128  -0.7396
 5SU  O26  O   O     0  -0.489   8.7419  -2.3279  -1.5519
 5SU  O27  O   O2    0  -0.475  10.7196  -1.7678  -0.6433
 5SU  C28  C   CH3   0  -0.419  11.4009  -2.6187  -1.5620
 5SU  C29  C   C1    0  -0.392  -3.1968   0.2292   0.4116
 5SU  C30  C   C1    0  -0.233  -4.2047  -0.4782  -0.0977
 5SU  C31  C   CR6   0   0.136  -5.5127  -0.6346   0.5397
 5SU  C32  C   CR6   0   0.305  -6.3087  -1.7593   0.3054
 5SU  C35  C   CR6   0  -0.015  -7.2803   0.2142   1.9437
 5SU  C36  C   CR16  0  -0.278  -6.0260   0.3549   1.3781
 5SU  N37  N   NR5   0  -0.408  -5.8300  -2.8054  -0.5185
 5SU  C38  C   CR15  0   0.151  -6.3798  -3.3504  -1.6089
 5SU  N39  N   N     0  -0.325  -5.6035  -4.3186  -2.0123
 5SU  N40  N   N     0  -0.118  -4.5815  -4.3531  -1.1528
 5SU  N41  N   N     0  -0.076  -4.7018  -3.4620  -0.2547
 5SU  CL4  CL  CL    0  -0.102  -7.8867   1.4642   2.9691
 5SU  H53  H   HCH2  0   0.264   1.2717   3.1521  -1.1534
 5SU  H52  H   HCH2  0   0.257   0.1285   3.6083   0.0972
 5SU  H55  H   HCR6  0   0.243   0.4598   2.5080  -3.4246
 5SU  H56  H   HCR6  0   0.251  -1.2845   2.8142  -5.1332
 5SU  H57  H   HCR6  0   0.251  -3.5297   3.6346  -4.4861
 5SU  H58  H   HCR6  0   0.251  -4.0037   4.1576  -2.1107
 5SU  H59  H   HCR6  0   0.244  -2.2522   3.8666  -0.4090
 5SU  H49  H   HCR6  0   0.276   8.2088   0.8165   2.0288
 5SU  H66  H   HCR6  0   0.299  -9.0456  -1.0040   2.1368
 5SU  H65  H   HCR6  0   0.302  -8.1518  -2.7858   0.6899
 5SU  H43  H   HCR6  0   0.267   1.6728   1.8326   4.0001
 5SU  H44  H   HCR6  0   0.267   3.9668   1.0826   3.5509
 5SU  H45  H   HCR6  0   0.265   2.8333   0.6581  -0.5749
 5SU  H46  H   HCR6  0   0.262   5.9686   1.5661   2.5846
 5SU  H47  H   HCR6  0   0.284   6.5984  -1.7199  -1.0424
 5SU  H48  H   HCR6  0   0.261   4.3751  -0.9772  -0.4757
 5SU  H50  H   HNH1  0   0.419   9.5919  -0.4364   0.8121
 5SU  H51  H   HCH1  0   0.280   0.4840   0.8097  -1.0683
 5SU  H54  H   HNH1  0   0.401  -1.2381   1.5164   1.2111
 5SU  H62  H   HCH3  0   0.254  12.4582  -2.5011  -1.3439
 5SU  H61  H   HCH3  0   0.240  11.1199  -3.6625  -1.4241
 5SU  H60  H   HCH3  0   0.240  11.2131  -2.3278  -2.5951
 5SU  H63  H   H     0   0.279  -3.2802   0.7095   1.3803
 5SU  H64  H   H     0   0.272  -4.0552  -0.9650  -1.0552
 5SU  H67  H   HCR6  0   0.293  -5.4516   1.2526   1.5621
 5SU  H68  H   HCR5  0   0.337  -7.3000  -3.0172  -2.0600
 5SU  N13  N   NH1   0  -0.769   8.9070  -0.8672   0.2083

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
 5SU  C38  N39  aromatic  1.305  0.020  1.305
 5SU  C38  N37  aromatic  1.337  0.020  1.337
 5SU  C33  C34  aromatic  1.383  0.020  1.383
 5SU  C33  C32  aromatic  1.385  0.020  1.385
 5SU  C34  C35  aromatic  1.387  0.020  1.387
 5SU  N39  N40  aromatic  1.336  0.020  1.336
 5SU  N37  C32  single    1.415  0.020  1.415
 5SU  N37  N41  aromatic  1.332  0.020  1.332
 5SU  CL4  C35  single    1.727  0.020  1.727
 5SU  C32  C31  aromatic  1.398  0.020  1.398
 5SU  C35  C36  aromatic  1.383  0.020  1.383
 5SU  N40  N41  aromatic  1.271  0.020  1.271
 5SU  C36  C31  aromatic  1.395  0.020  1.395
 5SU  C31  C30  single    1.463  0.020  1.463
 5SU  C30  C29  double    1.333  0.020  1.333
 5SU  C29  C18  single    1.486  0.020  1.486
 5SU  N17  C18  single    1.345  0.020  1.345
 5SU  N17  C14  single    1.440  0.020  1.440
 5SU  C15  C14  single    1.543  0.020  1.543
 5SU  C15  C16  single    1.500  0.020  1.500
 5SU  C18  O19  double    1.223  0.020  1.223
 5SU  N2   C3   aromatic  1.327  0.020  1.327
 5SU  N2   C1   aromatic  1.328  0.020  1.328
 5SU  C20  C16  aromatic  1.393  0.020  1.393
 5SU  C20  C21  aromatic  1.387  0.020  1.387
 5SU  C14  C1   single    1.511  0.020  1.511
 5SU  C3   C4   aromatic  1.384  0.020  1.384
 5SU  C16  C24  aromatic  1.392  0.020  1.392
 5SU  C1   C6   aromatic  1.387  0.020  1.387
 5SU  C21  C22  aromatic  1.389  0.020  1.389
 5SU  C4   C5   aromatic  1.395  0.020  1.395
 5SU  C24  C23  aromatic  1.389  0.020  1.389
 5SU  C6   C5   aromatic  1.394  0.020  1.394
 5SU  C22  C23  aromatic  1.388  0.020  1.388
 5SU  C5   C7   single    1.472  0.020  1.472
 5SU  C7   C8   aromatic  1.396  0.020  1.396
 5SU  C7   C10  aromatic  1.393  0.020  1.393
 5SU  C8   C12  aromatic  1.380  0.020  1.380
 5SU  C10  C9   aromatic  1.385  0.020  1.385
 5SU  C12  C11  aromatic  1.398  0.020  1.398
 5SU  C9   C11  aromatic  1.396  0.020  1.396
 5SU  C11  N13  single    1.391  0.020  1.391
 5SU  N13  C25  single    1.360  0.020  1.360
 5SU  O26  C25  double    1.209  0.020  1.209
 5SU  C25  O27  single    1.331  0.020  1.331
 5SU  O27  C28  single    1.426  0.020  1.426
 5SU  C15  H53  single    0.970  0.020  1.090
 5SU  C15  H52  single    0.970  0.020  1.090
 5SU  C20  H55  single    0.930  0.020  1.080
 5SU  C21  H56  single    0.930  0.020  1.080
 5SU  C22  H57  single    0.930  0.020  1.080
 5SU  C23  H58  single    0.930  0.020  1.080
 5SU  C24  H59  single    0.930  0.020  1.080
 5SU  C12  H49  single    0.930  0.020  1.080
 5SU  C34  H66  single    0.930  0.020  1.080
 5SU  C33  H65  single    0.930  0.020  1.080
 5SU  C3   H43  single    0.930  0.020  1.080
 5SU  C4   H44  single    0.930  0.020  1.080
 5SU  C6   H45  single    0.930  0.020  1.080
 5SU  C8   H46  single    0.930  0.020  1.080
 5SU  C9   H47  single    0.930  0.020  1.080
 5SU  C10  H48  single    0.930  0.020  1.080
 5SU  N13  H50  single    0.860  0.020  1.020
 5SU  C14  H51  single    0.970  0.020  1.090
 5SU  N17  H54  single    0.860  0.020  1.020
 5SU  C28  H62  single    0.970  0.020  1.090
 5SU  C28  H61  single    0.970  0.020  1.090
 5SU  C28  H60  single    0.970  0.020  1.090
 5SU  C29  H63  single    0.930  0.020  1.080
 5SU  C30  H64  single    0.930  0.020  1.080
 5SU  C36  H67  single    0.930  0.020  1.080
 5SU  C38  H68  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
 5SU  C29  C18  O19  122.58  3.000
 5SU  O19  C18  N17  123.99  3.000
 5SU  C29  C18  N17  113.43  3.000
 5SU  C24  C16  C20  118.56  3.000
 5SU  C24  C16  C15  120.82  3.000
 5SU  C20  C16  C15  120.58  3.000
 5SU  H52  C15  H53  106.77  3.000
 5SU  H52  C15  C14  108.67  3.000
 5SU  H53  C15  C14  108.20  3.000
 5SU  H52  C15  C16  110.43  3.000
 5SU  H53  C15  C16  110.49  3.000
 5SU  C14  C15  C16  112.11  3.000
 5SU  H55  C20  C21  119.60  3.000
 5SU  H55  C20  C16  119.55  3.000
 5SU  C21  C20  C16  120.85  3.000
 5SU  H56  C21  C22  120.09  3.000
 5SU  H56  C21  C20  119.80  3.000
 5SU  C22  C21  C20  120.11  3.000
 5SU  H57  C22  C23  120.27  3.000
 5SU  H57  C22  C21  120.18  3.000
 5SU  C23  C22  C21  119.55  3.000
 5SU  H58  C23  C24  119.71  3.000
 5SU  H58  C23  C22  120.19  3.000
 5SU  C24  C23  C22  120.10  3.000
 5SU  H59  C24  C23  119.53  3.000
 5SU  H59  C24  C16  119.63  3.000
 5SU  C23  C24  C16  120.83  3.000
 5SU  N13  C11  C9   124.86  3.000
 5SU  N13  C11  C12  116.59  3.000
 5SU  C9   C11  C12  118.55  3.000
 5SU  H49  C12  C8   119.33  3.000
 5SU  H49  C12  C11  119.72  3.000
 5SU  C8   C12  C11  120.96  3.000
 5SU  H66  C34  C35  121.08  3.000
 5SU  H66  C34  C33  120.21  3.000
 5SU  C35  C34  C33  118.70  3.000
 5SU  H65  C33  C32  120.26  3.000
 5SU  H65  C33  C34  119.69  3.000
 5SU  C32  C33  C34  120.04  3.000
 5SU  C14  C1   C6   120.46  3.000
 5SU  C6   C1   N2   122.86  3.000
 5SU  C14  C1   N2   116.62  3.000
 5SU  C3   N2   C1   117.80  3.000
 5SU  H43  C3   C4   119.89  3.000
 5SU  H43  C3   N2   116.52  3.000
 5SU  C4   C3   N2   123.59  3.000
 5SU  H44  C4   C5   121.41  3.000
 5SU  H44  C4   C3   119.41  3.000
 5SU  C5   C4   C3   119.17  3.000
 5SU  C7   C5   C6   121.49  3.000
 5SU  C7   C5   C4   121.67  3.000
 5SU  C6   C5   C4   116.85  3.000
 5SU  H45  C6   C5   120.90  3.000
 5SU  H45  C6   C1   119.36  3.000
 5SU  C5   C6   C1   119.73  3.000
 5SU  C10  C7   C8   117.50  3.000
 5SU  C10  C7   C5   121.29  3.000
 5SU  C8   C7   C5   121.21  3.000
 5SU  H46  C8   C7   120.43  3.000
 5SU  H46  C8   C12  118.47  3.000
 5SU  C7   C8   C12  121.08  3.000
 5SU  H47  C9   C10  118.87  3.000
 5SU  H47  C9   C11  121.36  3.000
 5SU  C10  C9   C11  119.77  3.000
 5SU  H48  C10  C9   117.86  3.000
 5SU  H48  C10  C7   119.98  3.000
 5SU  C9   C10  C7   122.14  3.000
 5SU  H51  C14  N17  107.86  3.000
 5SU  H51  C14  C1   109.28  3.000
 5SU  N17  C14  C1   110.27  3.000
 5SU  H51  C14  C15  108.84  3.000
 5SU  C1   C14  C15  109.48  3.000
 5SU  N17  C14  C15  111.08  3.000
 5SU  H54  N17  C14  116.43  3.000
 5SU  H54  N17  C18  119.27  3.000
 5SU  C14  N17  C18  124.24  3.000
 5SU  O27  C25  O26  124.36  3.000
 5SU  O27  C25  N13  109.37  3.000
 5SU  O26  C25  N13  126.26  3.000
 5SU  C28  O27  C25  117.02  3.000
 5SU  H60  C28  H61  109.35  3.000
 5SU  H60  C28  H62  109.23  3.000
 5SU  H61  C28  H62  109.23  3.000
 5SU  H60  C28  O27  111.67  3.000
 5SU  H61  C28  O27  111.53  3.000
 5SU  H62  C28  O27  105.74  3.000
 5SU  H63  C29  C30  121.23  3.000
 5SU  H63  C29  C18  118.07  3.000
 5SU  C30  C29  C18  120.70  3.000
 5SU  H64  C30  C31  117.38  3.000
 5SU  H64  C30  C29  118.13  3.000
 5SU  C31  C30  C29  124.49  3.000
 5SU  C36  C31  C32  117.52  3.000
 5SU  C36  C31  C30  120.99  3.000
 5SU  C32  C31  C30  121.47  3.000
 5SU  N37  C32  C31  119.99  3.000
 5SU  C31  C32  C33  121.80  3.000
 5SU  N37  C32  C33  118.20  3.000
 5SU  CL4  C35  C36  119.19  3.000
 5SU  C36  C35  C34  121.44  3.000
 5SU  CL4  C35  C34  119.37  3.000
 5SU  H67  C36  C35  119.77  3.000
 5SU  H67  C36  C31  119.71  3.000
 5SU  C35  C36  C31  120.49  3.000
 5SU  N41  N37  C38  108.00  3.000
 5SU  N41  N37  C32  122.40  3.000
 5SU  C38  N37  C32  129.56  3.000
 5SU  H68  C38  N39  127.44  3.000
 5SU  H68  C38  N37  124.50  3.000
 5SU  N39  C38  N37  108.05  3.000
 5SU  N40  N39  C38  105.98  3.000
 5SU  N41  N40  N39  111.36  3.000
 5SU  N40  N41  N37  106.61  3.000
 5SU  H50  N13  C25  116.07  3.000
 5SU  H50  N13  C11  115.46  3.000
 5SU  C25  N13  C11  128.47  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
 5SU  CONST_01  C22  C21  C20  C16     0.00   0.0  0
 5SU  CONST_02  C22  C23  C24  C16     0.00   0.0  0
 5SU  CONST_03  C23  C24  C16  C20     0.00   0.0  0
 5SU  CONST_04  C23  C22  C21  C20     0.00   0.0  0
 5SU  CONST_05  C24  C16  C20  C21     0.00   0.0  0
 5SU  CONST_06  C24  C23  C22  C21     0.00   0.0  0
 5SU  CONST_07  C7   C8   C12  C11     0.00   0.0  0
 5SU  CONST_08  C7   C10  C9   C11     0.00   0.0  0
 5SU  CONST_09  C5   C7   C8   C12   180.00   0.0  0
 5SU  CONST_10  C10  C7   C8   C12     0.00   0.0  0
 5SU  CONST_11  C10  C9   C11  C12     0.00   0.0  0
 5SU  CONST_12  N37  C32  C33  C34   180.00   0.0  0
 5SU  CONST_13  C31  C32  C33  C34     0.00   0.0  0
 5SU  CONST_14  C31  C36  C35  C34     0.00   0.0  0
 5SU  CONST_15  C36  C35  C34  C33     0.00   0.0  0
 5SU  CONST_18  C36  C31  C32  C33     0.00   0.0  0
 5SU  CONST_19  C4   C3   N2   C1      0.00   0.0  0
 5SU  CONST_20  C4   C5   C6   C1      0.00   0.0  0
 5SU  CONST_21  C7   C5   C6   C1    180.00   0.0  0
 5SU  CONST_22  C5   C4   C3   N2      0.00   0.0  0
 5SU  CONST_23  C5   C6   C1   N2      0.00   0.0  0
 5SU  CONST_24  C6   C1   N2   C3      0.00   0.0  0
 5SU  CONST_25  C6   C5   C4   C3      0.00   0.0  0
 5SU  CONST_26  C7   C5   C4   C3    180.00   0.0  0
 5SU  CONST_29  C9   C10  C7   C5    180.00   0.0  0
 5SU  CONST_32  C9   C10  C7   C8      0.00   0.0  0
 5SU  CONST_33  C9   C11  C12  C8      0.00   0.0  0
 5SU  CONST_36  C35  C34  C33  C32     0.00   0.0  0
 5SU  CONST_37  N39  C38  N37  C32   180.00   0.0  0
 5SU  CONST_38  N40  N41  N37  C32   180.00   0.0  0
 5SU  CONST_39  C35  C36  C31  C32     0.00   0.0  0
 5SU  CONST_40  N37  C32  C31  C36   180.00   0.0  0
 5SU  CONST_41  N40  N39  C38  N37     0.00   0.0  0
 5SU  CONST_42  N39  N40  N41  N37     0.00   0.0  0
 5SU  CONST_43  N41  N40  N39  C38     0.00   0.0  0
 5SU  CONST_44  N40  N41  N37  C38     0.00   0.0  0
 5SU  CONST_45  N41  N37  C38  N39     0.00   0.0  0
 5SU  CONST_46  C21  C20  C16  C15   180.00   0.0  0
 5SU  CONST_47  C23  C24  C16  C15   180.00   0.0  0
 5SU  CONST_48  CL4  C35  C34  C33   180.00   0.0  0
 5SU  CONST_49  C30  C31  C32  C33   180.00   0.0  0
 5SU  CONST_50  C14  C1   N2   C3    180.00   0.0  0
 5SU  CONST_51  C14  C1   C6   C5    180.00   0.0  0
 5SU  CONST_52  N13  C11  C12  C8    180.00   0.0  0
 5SU  CONST_53  N13  C11  C9   C10   180.00   0.0  0
 5SU  CONST_54  N37  C32  C31  C30     0.00   0.0  0
 5SU  CONST_55  C35  C36  C31  C30   180.00   0.0  0
 5SU  CONST_56  CL4  C35  C36  C31   180.00   0.0  0
 5SU  CONST_57  H56  C21  C20  C16   180.00   0.0  0
 5SU  CONST_58  H58  C23  C24  C16   180.00   0.0  0
 5SU  CONST_59  H59  C24  C16  C20   180.00   0.0  0
 5SU  CONST_60  H57  C22  C21  C20   180.00   0.0  0
 5SU  CONST_61  H55  C20  C21  C22   180.00   0.0  0
 5SU  CONST_62  H46  C8   C12  C11   180.00   0.0  0
 5SU  CONST_63  H48  C10  C9   C11   180.00   0.0  0
 5SU  CONST_64  H47  C9   C11  C12   180.00   0.0  0
 5SU  CONST_65  H67  C36  C35  C34   180.00   0.0  0
 5SU  CONST_66  H43  C3   N2   C1    180.00   0.0  0
 5SU  CONST_67  H44  C4   C3   N2    180.00   0.0  0
 5SU  CONST_68  H45  C6   C1   N2    180.00   0.0  0
 5SU  CONST_69  H49  C12  C8   C7    180.00   0.0  0
 5SU  CONST_70  H65  C33  C32  C31   180.00   0.0  0
 5SU  CONST_71  H66  C34  C33  C32   180.00   0.0  0
 5SU  CONST_72  H68  C38  N37  C32     0.00   0.0  0
 5SU  CONST_73  C25  N13  C11  C12   180.00   0.0  0
 5SU  CONST_74  C25  N13  C11  C9      0.00   0.0  0
 5SU  CONST_75  H50  N13  C11  C12     0.00   0.0  0
 5SU  CONST_76  O26  C25  N13  C11     0.00   0.0  0
 5SU  CONST_77  O27  C25  N13  C11   180.00   0.0  0
 5SU  CONST_78  C29  C18  N17  C14   180.00   0.0  0
 5SU  CONST_79  O19  C18  N17  C14     0.00   0.0  0
 5SU  CONST_80  H54  N17  C18  O19   180.00   0.0  0
 5SU  Var_01    C14  C15  C16  C20   -85.13  30.0  2
 5SU  Var_02    C32  C31  C30  C29  -153.01  30.0  2
 5SU  Var_03    C31  C30  C29  C18  -177.87   0.0  2
 5SU  Var_04    C30  C29  C18  N17   179.24  30.0  2
 5SU  Var_05    H62  C28  O27  C25   178.28  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
 5SU  chir_01  C14  N17  C15  C1  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
 5SU  plan-1  C32  0.020
 5SU  plan-1  N37  0.020
 5SU  plan-1  C38  0.020
 5SU  plan-1  N39  0.020
 5SU  plan-1  N40  0.020
 5SU  plan-1  N41  0.020
 5SU  plan-1  H68  0.020
 5SU  plan-2  C25  0.020
 5SU  plan-2  O26  0.020
 5SU  plan-2  O27  0.020
 5SU  plan-2  N13  0.020
 5SU  plan-3  C16  0.020
 5SU  plan-3  C15  0.020
 5SU  plan-3  C20  0.020
 5SU  plan-3  C21  0.020
 5SU  plan-3  C22  0.020
 5SU  plan-3  C23  0.020
 5SU  plan-3  C24  0.020
 5SU  plan-3  H55  0.020
 5SU  plan-3  H56  0.020
 5SU  plan-3  H57  0.020
 5SU  plan-3  H58  0.020
 5SU  plan-3  H59  0.020
 5SU  plan-4  C34  0.020
 5SU  plan-4  C33  0.020
 5SU  plan-4  C30  0.020
 5SU  plan-4  C31  0.020
 5SU  plan-4  C32  0.020
 5SU  plan-4  C35  0.020
 5SU  plan-4  C36  0.020
 5SU  plan-4  N37  0.020
 5SU  plan-4  CL4  0.020
 5SU  plan-4  H66  0.020
 5SU  plan-4  H65  0.020
 5SU  plan-4  H67  0.020
 5SU  plan-5  C1   0.020
 5SU  plan-5  N2   0.020
 5SU  plan-5  C3   0.020
 5SU  plan-5  C4   0.020
 5SU  plan-5  C5   0.020
 5SU  plan-5  C6   0.020
 5SU  plan-5  C7   0.020
 5SU  plan-5  C14  0.020
 5SU  plan-5  H43  0.020
 5SU  plan-5  H44  0.020
 5SU  plan-5  H45  0.020
 5SU  plan-6  C11  0.020
 5SU  plan-6  C12  0.020
 5SU  plan-6  C5   0.020
 5SU  plan-6  C7   0.020
 5SU  plan-6  C8   0.020
 5SU  plan-6  C9   0.020
 5SU  plan-6  C10  0.020
 5SU  plan-6  H49  0.020
 5SU  plan-6  H46  0.020
 5SU  plan-6  H47  0.020
 5SU  plan-6  H48  0.020
 5SU  plan-6  N13  0.020
 5SU  plan-7  C18  0.020
 5SU  plan-7  C14  0.020
 5SU  plan-7  N17  0.020
 5SU  plan-7  O19  0.020
 5SU  plan-7  C29  0.020
 5SU  plan-7  H54  0.020
 5SU  plan-8  C11  0.020
 5SU  plan-8  C25  0.020
 5SU  plan-8  H50  0.020
 5SU  plan-8  N13  0.020
 5SU  plan-9  C18  0.020
 5SU  plan-9  C29  0.020
 5SU  plan-9  C30  0.020
 5SU  plan-9  C31  0.020
 5SU  plan-9  H63  0.020
 5SU  plan-9  H64  0.020

