# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun Apr  5 11:28:48 2020
#   Inital geometry file: a 176 line input string
#   Ligand name: 4-[[(2-methoxy-5-methyl-phenyl)sulfonylamino]methyl]-N-[(4-methylphenyl)methyl]-4-phenyl-piperidine-1-carboxamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COc1ccc(C)cc1[S](=O)(=O)NCC2(CCN(CC2)C(=O)NCc3ccc(C)cc3)c4ccccc4
#
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
 4UA  4UA  4-[[(2-methoxy-5-methyl-phenyl)sulfonylamino]methyl]-N-[(4-methylphenyl)methyl]-4-phenyl-piperidine-1-carboxamide  ligand  72  37  .  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_4UA
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
 4UA  C35   C  CR16  0  -0.276    3.1289  -4.7420  -0.5425
 4UA  C34   C  CR16  0  -0.240    2.1724  -4.3347  -1.4614
 4UA  C36   C  CR16  0  -0.238    3.1879  -4.1118   0.6911
 4UA  C33   C  CR16  0  -0.310    1.2896  -3.3118  -1.1459
 4UA  C37   C  CR16  0  -0.298    2.3018  -3.0892   1.0007
 4UA  C3    C  CR16  0  -0.284   -8.0047  -0.9352  -1.0377
 4UA  C7    C  CR16  0  -0.285   -8.4078   1.3963  -0.7181
 4UA  C4    C  CR16  0  -0.268   -7.0606  -0.9140  -0.0238
 4UA  C6    C  CR16  0  -0.293   -7.4594   1.4194   0.2975
 4UA  C26   C  CR16  0  -0.270    5.2462   4.2115  -0.7553
 4UA  C27   C  CR16  0  -0.367    4.1017   3.7603  -1.3946
 4UA  C24   C  CR16  0  -0.295    5.4964   2.1195   0.3463
 4UA  C32   C  CR6   0   0.199    1.3308  -2.6697   0.0921
 4UA  C2    C  CR6   0   0.085   -8.6977   0.2201  -1.4019
 4UA  C5    C  CR6   0   0.046   -6.7764   0.2660   0.6615
 4UA  C25   C  CR6   0   0.089    5.9639   3.4095   0.1259
 4UA  C28   C  CR6   0   0.446    3.6385   2.4669  -1.1693
 4UA  C23   C  CR6   0  -0.290    4.3522   1.6495  -0.2843
 4UA  C10   C  C     0   0.743   -3.3982  -0.2960   2.0631
 4UA  C14   C  CH2   0  -0.448    0.0605  -1.4639   1.9080
 4UA  C16   C  CH2   0  -0.435   -0.9280  -1.6277  -0.3489
 4UA  C13   C  CH2   0  -0.294   -0.9819  -0.4171   2.2635
 4UA  C17   C  CH2   0  -0.324   -1.9819  -0.5985   0.0457
 4UA  C15   C  CT    0  -0.184    0.4023  -1.5051   0.4113
 4UA  C18   C  CH2   0  -0.245    1.1011  -0.2075  -0.0530
 4UA  N12   N  NT    0  -0.495   -2.1927  -0.5752   1.4790
 4UA  N9    N  NH1   0  -0.686   -4.4442  -0.0555   1.2222
 4UA  N19   N  NC1   0  -0.755    2.3369   0.0575   0.6485
 4UA  O11   O  O     0  -0.548   -3.5496  -0.2995   3.2815
 4UA  O29   O  O2    0  -0.463    2.5457   1.9458  -1.7360
 4UA  S20   S  S     0   1.410    3.8306  -0.0259   0.0087
 4UA  H35   H  HCR6  0   0.249    3.8177  -5.5416  -0.7836
 4UA  H34   H  HCR6  0   0.248    2.1096  -4.8141  -2.4302
 4UA  H36   H  HCR6  0   0.247    3.9271  -4.4154   1.4216
 4UA  H33   H  HCR6  0   0.241    0.5626  -3.0203  -1.8922
 4UA  H37   H  HCR6  0   0.239    2.3816  -2.6242   1.9728
 4UA  H3    H  HCR6  0   0.246   -8.2061  -1.8651  -1.5572
 4UA  H4    H  HCR6  0   0.249   -6.5368  -1.8264   0.2370
 4UA  H7    H  HCR6  0   0.246   -8.9246   2.3115  -0.9832
 4UA  H6    H  HCR6  0   0.249   -7.2489   2.3515   0.8089
 4UA  H26   H  HCR6  0   0.263    5.5837   5.2215  -0.9551
 4UA  H27   H  HCR6  0   0.291    3.5846   4.4265  -2.0714
 4UA  H24   H  HCR6  0   0.273    6.0341   1.4698   1.0237
 4UA  H11C  H  HCH3  0   0.248  -10.7146  -0.0939  -2.0765
 4UA  H12C  H  HCH3  0   0.243   -9.8556   1.1621  -2.9550
 4UA  H13C  H  HCH3  0   0.243   -9.4920  -0.5372  -3.2564
 4UA  H81C  H  HCH2  0   0.240   -5.7401   1.2723   2.2387
 4UA  H82C  H  HCH2  0   0.254   -6.0099  -0.4360   2.5302
 4UA  H311  H  HCH3  0   0.249    6.9231   4.6095   1.6331
 4UA  H312  H  HCH3  0   0.246    7.7675   3.1130   1.2641
 4UA  H313  H  HCH3  0   0.246    7.8384   4.4692   0.1414
 4UA  H9    H  HNH1  0   0.402   -4.2539   0.2986   0.2991
 4UA  H141  H  HCH2  0   0.244    0.9449  -1.2680   2.5168
 4UA  H142  H  HCH2  0   0.246   -0.3107  -2.4476   2.2088
 4UA  H131  H  HCH2  0   0.267   -1.2272  -0.5070   3.3179
 4UA  H132  H  HCH2  0   0.227   -0.5766   0.5933   2.1194
 4UA  H161  H  HCH2  0   0.250   -1.3370  -2.6271  -0.1794
 4UA  H162  H  HCH2  0   0.248   -0.7730  -1.5260  -1.4255
 4UA  H171  H  HCH2  0   0.235   -1.7128   0.3975  -0.3271
 4UA  H172  H  HCH2  0   0.260   -2.9017  -0.8883  -0.4598
 4UA  H181  H  HCH2  0   0.272    1.3016  -0.2890  -1.1188
 4UA  H182  H  HCH2  0   0.255    0.4464   0.6568   0.0712
 4UA  H301  H  HCH3  0   0.235    1.3772   3.6438  -2.0399
 4UA  H302  H  HCH3  0   0.237    2.2924   3.0870  -3.4613
 4UA  H303  H  HCH3  0   0.264    0.9016   2.1546  -2.8775
 4UA  H19   H  HNC1  0   0.417    2.2895   0.5013   1.5551
 4UA  C31   C  CH3   0  -0.721    7.1880   3.9243   0.8256
 4UA  O21   O  OS    0  -0.651    3.7341  -0.7165  -1.2651
 4UA  C8    C  CH2   0  -0.308   -5.7463   0.2882   1.7579
 4UA  O22   O  OS    0  -0.658    4.7280  -0.5440   1.0310
 4UA  C1    C  CH3   0  -0.721   -9.7402   0.1876  -2.4814
 4UA  C30   C  CH3   0  -0.438    1.7472   2.7646  -2.5716

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
 4UA  C35  C34   aromatic  1.387  0.020  1.387
 4UA  C35  C36   aromatic  1.386  0.020  1.386
 4UA  C34  C33   aromatic  1.388  0.020  1.388
 4UA  C36  C37   aromatic  1.388  0.020  1.388
 4UA  C33  C32   aromatic  1.395  0.020  1.395
 4UA  C37  C32   aromatic  1.394  0.020  1.394
 4UA  C3   C4    aromatic  1.385  0.020  1.385
 4UA  C3   C2    aromatic  1.396  0.020  1.396
 4UA  C7   C6    aromatic  1.390  0.020  1.390
 4UA  C7   C2    aromatic  1.391  0.020  1.391
 4UA  C4   C5    aromatic  1.394  0.020  1.394
 4UA  C6   C5    aromatic  1.389  0.020  1.389
 4UA  C26  C27   aromatic  1.386  0.020  1.386
 4UA  C26  C25   aromatic  1.391  0.020  1.391
 4UA  C27  C28   aromatic  1.392  0.020  1.392
 4UA  C24  C25   aromatic  1.390  0.020  1.390
 4UA  C24  C23   aromatic  1.389  0.020  1.389
 4UA  C32  C15   single    1.523  0.020  1.523
 4UA  C2   C1    single    1.501  0.020  1.501
 4UA  C5   C8    single    1.505  0.020  1.505
 4UA  C25  C31   single    1.501  0.020  1.501
 4UA  C28  C23   aromatic  1.400  0.020  1.400
 4UA  C28  O29   single    1.337  0.020  1.337
 4UA  C23  S20   single    1.779  0.020  1.779
 4UA  C10  N12   single    1.368  0.020  1.368
 4UA  C10  N9    single    1.363  0.020  1.363
 4UA  C10  O11   double    1.228  0.020  1.228
 4UA  C14  C13   single    1.519  0.020  1.519
 4UA  C14  C15   single    1.536  0.020  1.536
 4UA  C16  C17   single    1.525  0.020  1.525
 4UA  C16  C15   single    1.537  0.020  1.537
 4UA  C13  N12   single    1.451  0.020  1.451
 4UA  C17  N12   single    1.449  0.020  1.449
 4UA  C15  C18   single    1.545  0.020  1.545
 4UA  C30  O29   single    1.416  0.020  1.416
 4UA  C8   N9    single    1.449  0.020  1.449
 4UA  C18  N19   single    1.446  0.020  1.446
 4UA  N19  S20   single    1.627  0.020  1.627
 4UA  O21  S20   double    1.452  0.020  1.452
 4UA  O22  S20   double    1.456  0.020  1.456
 4UA  C35  H35   single    0.930  0.020  1.080
 4UA  C34  H34   single    0.930  0.020  1.080
 4UA  C36  H36   single    0.930  0.020  1.080
 4UA  C33  H33   single    0.930  0.020  1.080
 4UA  C37  H37   single    0.930  0.020  1.080
 4UA  C3   H3    single    0.930  0.020  1.080
 4UA  C4   H4    single    0.930  0.020  1.080
 4UA  C7   H7    single    0.930  0.020  1.080
 4UA  C6   H6    single    0.930  0.020  1.080
 4UA  C26  H26   single    0.930  0.020  1.080
 4UA  C27  H27   single    0.930  0.020  1.080
 4UA  C24  H24   single    0.930  0.020  1.080
 4UA  C1   H11C  single    0.970  0.020  1.090
 4UA  C1   H12C  single    0.970  0.020  1.090
 4UA  C1   H13C  single    0.970  0.020  1.090
 4UA  C8   H81C  single    0.970  0.020  1.090
 4UA  C8   H82C  single    0.970  0.020  1.090
 4UA  C31  H311  single    0.970  0.020  1.090
 4UA  C31  H312  single    0.970  0.020  1.090
 4UA  C31  H313  single    0.970  0.020  1.090
 4UA  N9   H9    single    0.890  0.020  1.040
 4UA  C14  H141  single    0.970  0.020  1.090
 4UA  C14  H142  single    0.970  0.020  1.090
 4UA  C13  H131  single    0.970  0.020  1.090
 4UA  C13  H132  single    0.970  0.020  1.090
 4UA  C16  H161  single    0.970  0.020  1.090
 4UA  C16  H162  single    0.970  0.020  1.090
 4UA  C17  H171  single    0.970  0.020  1.090
 4UA  C17  H172  single    0.970  0.020  1.090
 4UA  C18  H181  single    0.970  0.020  1.090
 4UA  C18  H182  single    0.970  0.020  1.090
 4UA  C30  H301  single    0.970  0.020  1.090
 4UA  C30  H302  single    0.970  0.020  1.090
 4UA  C30  H303  single    0.970  0.020  1.090
 4UA  N19  H19   single    0.860  0.020  1.020

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
 4UA  H35   C35  C36   120.45  3.000
 4UA  H35   C35  C34   120.53  3.000
 4UA  C36   C35  C34   119.02  3.000
 4UA  H34   C34  C33   119.53  3.000
 4UA  H34   C34  C35   120.17  3.000
 4UA  C33   C34  C35   120.29  3.000
 4UA  H36   C36  C37   119.46  3.000
 4UA  H36   C36  C35   120.13  3.000
 4UA  C37   C36  C35   120.40  3.000
 4UA  H33   C33  C32   120.53  3.000
 4UA  H33   C33  C34   117.99  3.000
 4UA  C32   C33  C34   121.48  3.000
 4UA  H37   C37  C32   120.55  3.000
 4UA  H37   C37  C36   118.07  3.000
 4UA  C32   C37  C36   121.39  3.000
 4UA  H3    C3   C2    119.52  3.000
 4UA  H3    C3   C4    119.37  3.000
 4UA  C2    C3   C4    121.11  3.000
 4UA  H7    C7   C2    119.63  3.000
 4UA  H7    C7   C6    119.34  3.000
 4UA  C2    C7   C6    121.03  3.000
 4UA  H4    C4   C5    119.72  3.000
 4UA  H4    C4   C3    119.51  3.000
 4UA  C5    C4   C3    120.77  3.000
 4UA  H6    C6   C5    119.67  3.000
 4UA  H6    C6   C7    119.45  3.000
 4UA  C5    C6   C7    120.88  3.000
 4UA  H26   C26  C25   119.58  3.000
 4UA  H26   C26  C27   118.39  3.000
 4UA  C25   C26  C27   122.03  3.000
 4UA  H27   C27  C28   120.97  3.000
 4UA  H27   C27  C26   118.87  3.000
 4UA  C28   C27  C26   120.16  3.000
 4UA  H24   C24  C23   119.39  3.000
 4UA  H24   C24  C25   119.32  3.000
 4UA  C23   C24  C25   121.29  3.000
 4UA  C15   C32  C37   121.19  3.000
 4UA  C15   C32  C33   121.32  3.000
 4UA  C37   C32  C33   117.41  3.000
 4UA  C1    C2   C7    121.10  3.000
 4UA  C1    C2   C3    120.97  3.000
 4UA  C7    C2   C3    117.92  3.000
 4UA  C8    C5   C6    121.02  3.000
 4UA  C8    C5   C4    120.69  3.000
 4UA  C6    C5   C4    118.28  3.000
 4UA  C31   C25  C24   121.25  3.000
 4UA  C31   C25  C26   121.22  3.000
 4UA  C24   C25  C26   117.52  3.000
 4UA  O29   C28  C23   117.20  3.000
 4UA  O29   C28  C27   124.44  3.000
 4UA  C23   C28  C27   118.36  3.000
 4UA  S20   C23  C28   120.29  3.000
 4UA  S20   C23  C24   119.05  3.000
 4UA  C28   C23  C24   120.63  3.000
 4UA  O11   C10  N9    121.19  3.000
 4UA  O11   C10  N12   122.12  3.000
 4UA  N9    C10  N12   116.66  3.000
 4UA  H142  C14  H141  106.44  3.000
 4UA  H142  C14  C15   108.63  3.000
 4UA  H141  C14  C15   111.60  3.000
 4UA  H142  C14  C13   108.81  3.000
 4UA  H141  C14  C13   107.56  3.000
 4UA  C15   C14  C13   113.53  3.000
 4UA  H162  C16  H161  106.92  3.000
 4UA  H162  C16  C15   110.93  3.000
 4UA  H161  C16  C15   108.66  3.000
 4UA  H162  C16  C17   106.87  3.000
 4UA  H161  C16  C17   108.56  3.000
 4UA  C15   C16  C17   114.60  3.000
 4UA  H132  C13  H131  106.66  3.000
 4UA  H132  C13  N12   109.70  3.000
 4UA  H131  C13  N12   109.10  3.000
 4UA  H132  C13  C14   110.49  3.000
 4UA  H131  C13  C14   108.97  3.000
 4UA  N12   C13  C14   111.77  3.000
 4UA  H172  C17  H171  106.92  3.000
 4UA  H172  C17  N12   109.92  3.000
 4UA  H171  C17  N12   110.93  3.000
 4UA  H172  C17  C16   106.50  3.000
 4UA  H171  C17  C16   110.81  3.000
 4UA  N12   C17  C16   111.55  3.000
 4UA  C18   C15  C16   108.05  3.000
 4UA  C18   C15  C14   111.77  3.000
 4UA  C16   C15  C14   106.95  3.000
 4UA  C18   C15  C32   107.66  3.000
 4UA  C16   C15  C32   111.28  3.000
 4UA  C14   C15  C32   111.13  3.000
 4UA  H182  C18  H181  106.35  3.000
 4UA  H182  C18  N19   108.21  3.000
 4UA  H181  C18  N19   109.37  3.000
 4UA  H182  C18  C15   111.08  3.000
 4UA  H181  C18  C15   108.35  3.000
 4UA  N19   C18  C15   113.25  3.000
 4UA  C17   N12  C13   114.53  3.000
 4UA  C17   N12  C10   123.62  3.000
 4UA  C13   N12  C10   118.82  3.000
 4UA  H9    N9   C8    115.17  3.000
 4UA  H9    N9   C10   118.84  3.000
 4UA  C8    N9   C10   120.20  3.000
 4UA  H19   N19  S20   114.74  3.000
 4UA  H19   N19  C18   118.40  3.000
 4UA  S20   N19  C18   125.78  3.000
 4UA  C30   O29  C28   119.05  3.000
 4UA  O22   S20  O21   119.19  3.000
 4UA  O22   S20  N19   107.94  3.000
 4UA  O21   S20  N19   107.96  3.000
 4UA  O22   S20  C23   105.67  3.000
 4UA  O21   S20  C23   108.84  3.000
 4UA  N19   S20  C23   106.60  3.000
 4UA  H313  C31  H312  107.92  3.000
 4UA  H313  C31  H311  107.17  3.000
 4UA  H312  C31  H311  107.39  3.000
 4UA  H313  C31  C25   111.44  3.000
 4UA  H312  C31  C25   111.48  3.000
 4UA  H311  C31  C25   111.24  3.000
 4UA  H82C  C8   H81C  106.69  3.000
 4UA  H82C  C8   N9    108.74  3.000
 4UA  H81C  C8   N9    111.73  3.000
 4UA  H82C  C8   C5    109.92  3.000
 4UA  H81C  C8   C5    109.69  3.000
 4UA  N9    C8   C5    110.01  3.000
 4UA  H13C  C1   H12C  108.05  3.000
 4UA  H13C  C1   H11C  107.19  3.000
 4UA  H12C  C1   H11C  107.29  3.000
 4UA  H13C  C1   C2    111.57  3.000
 4UA  H12C  C1   C2    111.51  3.000
 4UA  H11C  C1   C2    111.02  3.000
 4UA  H303  C30  H302  108.96  3.000
 4UA  H303  C30  H301  108.99  3.000
 4UA  H302  C30  H301  109.15  3.000
 4UA  H303  C30  O29   106.28  3.000
 4UA  H302  C30  O29   111.71  3.000
 4UA  H301  C30  O29   111.67  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
 4UA  CONST_01  C32   C33  C34  C35     0.00   0.0  0
 4UA  CONST_02  C32   C37  C36  C35     0.00   0.0  0
 4UA  CONST_03  C37   C36  C35  C34     0.00   0.0  0
 4UA  CONST_04  C37   C32  C33  C34     0.00   0.0  0
 4UA  CONST_05  C33   C34  C35  C36     0.00   0.0  0
 4UA  CONST_06  C33   C32  C37  C36     0.00   0.0  0
 4UA  CONST_07  C6    C5   C4   C3      0.00   0.0  0
 4UA  CONST_08  C6    C7   C2   C3      0.00   0.0  0
 4UA  CONST_09  C4    C5   C6   C7      0.00   0.0  0
 4UA  CONST_10  C4    C3   C2   C7      0.00   0.0  0
 4UA  CONST_11  C23   C28  C27  C26     0.00   0.0  0
 4UA  CONST_12  C23   C24  C25  C26     0.00   0.0  0
 4UA  CONST_13  C24   C25  C26  C27     0.00   0.0  0
 4UA  CONST_14  C24   C23  C28  C27     0.00   0.0  0
 4UA  CONST_15  C5    C4   C3   C2      0.00   0.0  0
 4UA  CONST_16  C5    C6   C7   C2      0.00   0.0  0
 4UA  CONST_17  C28   C27  C26  C25     0.00   0.0  0
 4UA  CONST_18  C28   C23  C24  C25     0.00   0.0  0
 4UA  CONST_19  C15   C32  C33  C34   180.00   0.0  0
 4UA  CONST_20  C15   C32  C37  C36   180.00   0.0  0
 4UA  CONST_21  C8    C5   C4   C3    180.00   0.0  0
 4UA  CONST_22  C8    C5   C6   C7    180.00   0.0  0
 4UA  CONST_23  C1    C2   C3   C4    180.00   0.0  0
 4UA  CONST_24  C1    C2   C7   C6    180.00   0.0  0
 4UA  CONST_25  O29   C28  C27  C26   180.00   0.0  0
 4UA  CONST_26  C31   C25  C26  C27   180.00   0.0  0
 4UA  CONST_27  S20   C23  C28  C27   180.00   0.0  0
 4UA  CONST_28  O29   C28  C23  C24   180.00   0.0  0
 4UA  CONST_29  S20   C23  C24  C25   180.00   0.0  0
 4UA  CONST_30  C31   C25  C24  C23   180.00   0.0  0
 4UA  CONST_31  H33   C33  C34  C35   180.00   0.0  0
 4UA  CONST_32  H37   C37  C36  C35   180.00   0.0  0
 4UA  CONST_33  H36   C36  C35  C34   180.00   0.0  0
 4UA  CONST_34  H34   C34  C35  C36   180.00   0.0  0
 4UA  CONST_35  H35   C35  C34  C33   180.00   0.0  0
 4UA  CONST_36  H7    C7   C2   C3    180.00   0.0  0
 4UA  CONST_37  H3    C3   C2   C7    180.00   0.0  0
 4UA  CONST_38  H6    C6   C5   C4    180.00   0.0  0
 4UA  CONST_39  H4    C4   C5   C6    180.00   0.0  0
 4UA  CONST_40  H24   C24  C25  C26   180.00   0.0  0
 4UA  CONST_41  H26   C26  C25  C24   180.00   0.0  0
 4UA  CONST_42  H27   C27  C26  C25   180.00   0.0  0
 4UA  CONST_44  O11   C10  N12  C17   180.00   0.0  0
 4UA  CONST_46  N9    C10  N12  C17     0.00   0.0  0
 4UA  CONST_47  N12   C10  N9   C8    180.00   0.0  0
 4UA  CONST_49  O11   C10  N9   C8      0.00   0.0  0
 4UA  Var_01    C17   N12  C13  C14   -54.03  30.0  1
 4UA  Var_02    C13   N12  C17  C16    52.45  30.0  1
 4UA  Var_03    N12   C13  C14  C15    54.70  30.0  1
 4UA  Var_04    N12   C17  C16  C15   -52.26  30.0  1
 4UA  Var_05    N9    C8   C5   C4     62.44  30.0  2
 4UA  Var_06    N19   S20  C23  C24   120.23  30.0  2
 4UA  Var_07    H11C  C1   C2   C3     86.31  30.0  2
 4UA  Var_08    H311  C31  C25  C26    75.00  30.0  2
 4UA  Var_09    C10   N9   C8   C5   -170.07  30.0  3
 4UA  Var_10    C18   N19  S20  C23   103.11  30.0  1
 4UA  Var_11    S20   N19  C18  C15   110.37  30.0  3
 4UA  Var_12    H301  C30  O29  C28   -58.66  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
 4UA  chir_01  C15  C14  C16  C32  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
 4UA  plan-1  C35  0.020
 4UA  plan-1  C34  0.020
 4UA  plan-1  C36  0.020
 4UA  plan-1  C33  0.020
 4UA  plan-1  C37  0.020
 4UA  plan-1  C32  0.020
 4UA  plan-1  C15  0.020
 4UA  plan-1  H35  0.020
 4UA  plan-1  H34  0.020
 4UA  plan-1  H36  0.020
 4UA  plan-1  H33  0.020
 4UA  plan-1  H37  0.020
 4UA  plan-2  C3   0.020
 4UA  plan-2  C7   0.020
 4UA  plan-2  C4   0.020
 4UA  plan-2  C6   0.020
 4UA  plan-2  C2   0.020
 4UA  plan-2  C5   0.020
 4UA  plan-2  H3   0.020
 4UA  plan-2  H4   0.020
 4UA  plan-2  H7   0.020
 4UA  plan-2  H6   0.020
 4UA  plan-2  C8   0.020
 4UA  plan-2  C1   0.020
 4UA  plan-3  C26  0.020
 4UA  plan-3  C27  0.020
 4UA  plan-3  C24  0.020
 4UA  plan-3  C25  0.020
 4UA  plan-3  C28  0.020
 4UA  plan-3  C23  0.020
 4UA  plan-3  O29  0.020
 4UA  plan-3  S20  0.020
 4UA  plan-3  H26  0.020
 4UA  plan-3  H27  0.020
 4UA  plan-3  H24  0.020
 4UA  plan-3  C31  0.020
 4UA  plan-4  C10  0.020
 4UA  plan-4  C13  0.020
 4UA  plan-4  C17  0.020
 4UA  plan-4  N12  0.020
 4UA  plan-4  N9   0.020
 4UA  plan-4  O11  0.020
 4UA  plan-4  H9   0.020
 4UA  plan-4  C8   0.020

