# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu May  7 01:21:43 2020
#   Inital geometry file: a 181 line input string
#   Ligand name: N-{[3-(5-{(1E)-1-[2-(1,3-benzothiazol-2-yl)hydrazinylidene]ethyl}furan-2-yl)phenyl]sulfonyl}-6-phenylhexanamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: C\C(=N/Nc1sc2ccccc2n1)c3oc(cc3)c4cccc(c4)[S](=O)(=O)NC(=O)CCCCCc5ccccc5
#
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
 H1I  H1I  N-{[3-(5-{(1E)-1-[2-(1,3-benzothiazol-2-yl)hydrazinylidene]ethyl}furan-2-yl)phenyl]sulfonyl}-6-phenylhexanamide  ligand  71  41  .  2021-08-11  2021-08-11  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_H1I
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
 H1I  C1    C  CR16  0  -0.258  -10.5690   -0.8377  -0.8776
 H1I  C2    C  CR16  0  -0.275  -10.6793   -0.0844   0.2925
 H1I  C3    C  CR16  0  -0.284   -9.5783    0.5818   0.8109
 H1I  C4    C  CR56  0  -0.235   -8.3737    0.4764   0.1333
 H1I  C5    C  CR56  0   0.349   -8.2467   -0.2755  -1.0475
 H1I  C6    C  CR16  0  -0.320   -9.3638   -0.9388  -1.5525
 H1I  N7    N  N     0  -0.461   -6.9902   -0.2867  -1.6060
 H1I  C8    C  CR5   0   0.325   -6.1817    0.4199  -0.8934
 H1I  S9    S  S2    0   0.194   -6.8351    1.1869   0.5398
 H1I  N10   N  NH1   0  -0.523   -4.8753    0.5985  -1.1841
 H1I  N11   N  N     0  -0.233   -4.1406    1.3466  -0.3567
 H1I  C12   C  C     0   0.134   -2.8919    1.5071  -0.5925
 H1I  C13   C  CH3   0  -0.787   -2.1689    0.9006  -1.7560
 H1I  C14   C  CR5   0   0.355   -2.1949    2.3370   0.3721
 H1I  C15   C  CR15  0  -0.325   -2.6136    2.9991   1.4903
 H1I  C16   C  CR15  0  -0.362   -1.4690    3.6294   2.0314
 H1I  C17   C  CR5   0   0.409   -0.4261    3.3121   1.2094
 H1I  O18   O  O     0  -0.448   -0.8713    2.5312   0.2051
 H1I  C19   C  CR6   0   0.015    0.9845    3.6478   1.2296
 H1I  C20   C  CR16  0  -0.298    1.5334    4.2890   2.3436
 H1I  C21   C  CR16  0  -0.225    2.8765    4.6199   2.3853
 H1I  C22   C  CR16  0  -0.238    3.7088    4.3183   1.3181
 H1I  C23   C  CR6   0  -0.188    3.1570    3.6793   0.2165
 H1I  C24   C  CR16  0  -0.269    1.8156    3.3425   0.1508
 H1I  S25   S  S     0   1.399    4.2087    3.3218  -1.1592
 H1I  O25   O  OS    0  -0.623    3.3928    3.0869  -2.3314
 H1I  O26   O  OS    0  -0.642    5.2734    4.3066  -1.2032
 H1I  N26   N  NC1   0  -0.815    4.9870    1.9038  -0.7328
 H1I  C27   C  C     0   0.607    4.3501    0.6885  -0.5963
 H1I  O27   O  O     0  -0.428    3.1483    0.5971  -0.6884
 H1I  C28   C  CH2   0  -0.588    5.2870   -0.4616  -0.3397
 H1I  C29   C  CH2   0  -0.418    4.5793   -1.7922  -0.1393
 H1I  C30   C  CH2   0  -0.422    5.5702   -2.9447  -0.0386
 H1I  C31   C  CH2   0  -0.411    4.8878   -4.2916   0.1597
 H1I  C32   C  CH2   0  -0.506    5.8872   -5.4482   0.2160
 H1I  C33   C  CR6   0   0.139    5.2145   -6.7768   0.4180
 H1I  C34   C  CR16  0  -0.313    4.7476   -7.5107  -0.6710
 H1I  C35   C  CR16  0  -0.239    4.0950   -8.7228  -0.4895
 H1I  C36   C  CR16  0  -0.275    3.8963   -9.2227   0.7914
 H1I  C37   C  CR16  0  -0.240    4.3554   -8.5002   1.8851
 H1I  C38   C  CR16  0  -0.316    5.0074   -7.2882   1.6974
 H1I  H1    H  HCR6  0   0.258  -11.4388   -1.3533  -1.2630
 H1I  H2    H  HCR6  0   0.259  -11.6310   -0.0170   0.8023
 H1I  H6    H  HCR6  0   0.260   -9.2795   -1.5239  -2.4591
 H1I  H3    H  HCR6  0   0.271   -9.6611    1.1652   1.7184
 H1I  H10   H  HNH1  0   0.424   -4.4978    0.1463  -2.0087
 H1I  H131  H  HCH3  0   0.276   -2.5947    1.2475  -2.7002
 H1I  H132  H  HCH3  0   0.281   -1.1113    1.1438  -1.7655
 H1I  H133  H  HCH3  0   0.275   -2.2543   -0.1883  -1.7381
 H1I  H15   H  HCR5  0   0.271   -3.6199    3.0314   1.8738
 H1I  H16   H  HCR5  0   0.272   -1.4314    4.2473   2.9138
 H1I  H20   H  HCR6  0   0.268    0.9073    4.5296   3.1927
 H1I  H24   H  HCR6  0   0.281    1.4210    2.8592  -0.7308
 H1I  H21   H  HCR6  0   0.280    3.2803    5.1162   3.2566
 H1I  H22   H  HCR6  0   0.292    4.7569    4.5810   1.3535
 H1I  H26   H  HNC1  0   0.446    5.9897    1.9792  -0.6056
 H1I  H281  H  HCH2  0   0.283    5.9776   -0.5214  -1.1881
 H1I  H282  H  HCH2  0   0.283    5.9097   -0.2220   0.5281
 H1I  H291  H  HCH2  0   0.230    3.9646   -1.7548   0.7641
 H1I  H292  H  HCH2  0   0.229    3.8964   -1.9756  -0.9722
 H1I  H301  H  HCH2  0   0.218    6.1804   -2.9773  -0.9479
 H1I  H302  H  HCH2  0   0.218    6.2658   -2.7661   0.7883
 H1I  H311  H  HCH2  0   0.223    4.2990   -4.2760   1.0826
 H1I  H312  H  HCH2  0   0.222    4.1776   -4.4662  -0.6552
 H1I  H321  H  HCH2  0   0.237    6.4671   -5.4647  -0.7113
 H1I  H322  H  HCH2  0   0.237    6.5995   -5.2685   1.0258
 H1I  H34   H  HCR6  0   0.244    4.9034   -7.1313  -1.6745
 H1I  H38   H  HCR6  0   0.244    5.3665   -6.7354   2.5582
 H1I  H35   H  HCR6  0   0.252    3.7463   -9.2798  -1.3501
 H1I  H36   H  HCR6  0   0.252    3.3904  -10.1685   0.9366
 H1I  H37   H  HCR6  0   0.252    4.2093   -8.8829   2.8872

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
 H1I  C1   C2    aromatic  1.396  0.020  1.396
 H1I  C1   C6    aromatic  1.385  0.020  1.385
 H1I  C2   C3    aromatic  1.387  0.020  1.387
 H1I  C3   C4    aromatic  1.386  0.020  1.386
 H1I  C4   C5    aromatic  1.406  0.020  1.406
 H1I  C4   S9    aromatic  1.743  0.020  1.743
 H1I  C5   C6    aromatic  1.394  0.020  1.394
 H1I  C5   N7    aromatic  1.375  0.020  1.375
 H1I  N7   C8    aromatic  1.289  0.020  1.289
 H1I  C8   S9    aromatic  1.752  0.020  1.752
 H1I  C8   N10   single    1.350  0.020  1.350
 H1I  N10  N11   single    1.336  0.020  1.336
 H1I  N11  C12   double    1.281  0.020  1.281
 H1I  C12  C13   single    1.498  0.020  1.498
 H1I  C12  C14   single    1.451  0.020  1.451
 H1I  C14  C15   aromatic  1.365  0.020  1.365
 H1I  C14  O18   aromatic  1.348  0.020  1.348
 H1I  C15  C16   aromatic  1.414  0.020  1.414
 H1I  C16  C17   aromatic  1.365  0.020  1.365
 H1I  C17  O18   aromatic  1.348  0.020  1.348
 H1I  C17  C19   single    1.450  0.020  1.450
 H1I  C19  C20   aromatic  1.398  0.020  1.398
 H1I  C19  C24   aromatic  1.396  0.020  1.396
 H1I  C20  C21   aromatic  1.384  0.020  1.384
 H1I  C21  C22   aromatic  1.387  0.020  1.387
 H1I  C22  C23   aromatic  1.388  0.020  1.388
 H1I  C23  C24   aromatic  1.385  0.020  1.385
 H1I  C23  S25   single    1.768  0.020  1.768
 H1I  S25  O25   double    1.447  0.020  1.447
 H1I  S25  O26   double    1.451  0.020  1.451
 H1I  S25  N26   single    1.673  0.020  1.673
 H1I  N26  C27   single    1.379  0.020  1.379
 H1I  C27  O27   double    1.209  0.020  1.209
 H1I  C27  C28   single    1.505  0.020  1.505
 H1I  C28  C29   single    1.520  0.020  1.520
 H1I  C29  C30   single    1.523  0.020  1.523
 H1I  C30  C31   single    1.523  0.020  1.523
 H1I  C31  C32   single    1.530  0.020  1.530
 H1I  C32  C33   single    1.503  0.020  1.503
 H1I  C33  C34   aromatic  1.394  0.020  1.394
 H1I  C33  C38   aromatic  1.393  0.020  1.393
 H1I  C34  C35   aromatic  1.389  0.020  1.389
 H1I  C35  C36   aromatic  1.389  0.020  1.389
 H1I  C36  C37   aromatic  1.389  0.020  1.389
 H1I  C37  C38   aromatic  1.389  0.020  1.389
 H1I  C1   H1    single    0.930  0.020  1.080
 H1I  C2   H2    single    0.930  0.020  1.080
 H1I  C6   H6    single    0.930  0.020  1.080
 H1I  C3   H3    single    0.930  0.020  1.080
 H1I  N10  H10   single    0.860  0.020  1.020
 H1I  C13  H131  single    0.970  0.020  1.090
 H1I  C13  H132  single    0.970  0.020  1.090
 H1I  C13  H133  single    0.970  0.020  1.090
 H1I  C15  H15   single    0.930  0.020  1.080
 H1I  C16  H16   single    0.930  0.020  1.080
 H1I  C20  H20   single    0.930  0.020  1.080
 H1I  C24  H24   single    0.930  0.020  1.080
 H1I  C21  H21   single    0.930  0.020  1.080
 H1I  C22  H22   single    0.930  0.020  1.080
 H1I  N26  H26   single    0.860  0.020  1.020
 H1I  C28  H281  single    0.970  0.020  1.090
 H1I  C28  H282  single    0.970  0.020  1.090
 H1I  C29  H291  single    0.970  0.020  1.090
 H1I  C29  H292  single    0.970  0.020  1.090
 H1I  C30  H301  single    0.970  0.020  1.090
 H1I  C30  H302  single    0.970  0.020  1.090
 H1I  C31  H311  single    0.970  0.020  1.090
 H1I  C31  H312  single    0.970  0.020  1.090
 H1I  C32  H321  single    0.970  0.020  1.090
 H1I  C32  H322  single    0.970  0.020  1.090
 H1I  C34  H34   single    0.930  0.020  1.080
 H1I  C38  H38   single    0.930  0.020  1.080
 H1I  C35  H35   single    0.930  0.020  1.080
 H1I  C36  H36   single    0.930  0.020  1.080
 H1I  C37  H37   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
 H1I  H1    C1   C6    119.41  3.000
 H1I  H1    C1   C2    119.48  3.000
 H1I  C6    C1   C2    121.10  3.000
 H1I  H2    C2   C3    119.48  3.000
 H1I  H2    C2   C1    119.88  3.000
 H1I  C3    C2   C1    120.64  3.000
 H1I  H3    C3   C4    121.16  3.000
 H1I  H3    C3   C2    120.77  3.000
 H1I  C4    C3   C2    118.07  3.000
 H1I  S9    C4   C5    109.53  3.000
 H1I  S9    C4   C3    128.48  3.000
 H1I  C5    C4   C3    121.99  3.000
 H1I  N7    C5   C6    125.54  3.000
 H1I  N7    C5   C4    115.35  3.000
 H1I  C6    C5   C4    119.11  3.000
 H1I  H6    C6   C5    119.89  3.000
 H1I  H6    C6   C1    121.02  3.000
 H1I  C5    C6   C1    119.09  3.000
 H1I  C8    N7   C5    110.13  3.000
 H1I  N10   C8   S9    118.63  3.000
 H1I  N10   C8   N7    124.09  3.000
 H1I  S9    C8   N7    117.28  3.000
 H1I  C8    S9   C4     87.71  3.000
 H1I  H10   N10  N11   123.31  3.000
 H1I  H10   N10  C8    118.46  3.000
 H1I  N11   N10  C8    118.22  3.000
 H1I  C12   N11  N10   119.50  3.000
 H1I  C14   C12  C13   121.07  3.000
 H1I  C14   C12  N11   114.69  3.000
 H1I  C13   C12  N11   124.24  3.000
 H1I  H133  C13  H132  107.44  3.000
 H1I  H133  C13  H131  107.48  3.000
 H1I  H132  C13  H131  107.52  3.000
 H1I  H133  C13  C12   110.68  3.000
 H1I  H132  C13  C12   112.73  3.000
 H1I  H131  C13  C12   110.77  3.000
 H1I  O18   C14  C15   109.44  3.000
 H1I  O18   C14  C12   118.14  3.000
 H1I  C15   C14  C12   132.42  3.000
 H1I  H15   C15  C16   127.33  3.000
 H1I  H15   C15  C14   126.34  3.000
 H1I  C16   C15  C14   106.33  3.000
 H1I  H16   C16  C17   126.83  3.000
 H1I  H16   C16  C15   126.64  3.000
 H1I  C17   C16  C15   106.52  3.000
 H1I  C19   C17  O18   117.76  3.000
 H1I  C19   C17  C16   132.91  3.000
 H1I  O18   C17  C16   109.33  3.000
 H1I  C17   O18  C14   108.38  3.000
 H1I  C24   C19  C20   118.85  3.000
 H1I  C24   C19  C17   121.20  3.000
 H1I  C20   C19  C17   119.95  3.000
 H1I  H20   C20  C21   119.00  3.000
 H1I  H20   C20  C19   120.01  3.000
 H1I  C21   C20  C19   120.99  3.000
 H1I  H21   C21  C22   119.73  3.000
 H1I  H21   C21  C20   119.78  3.000
 H1I  C22   C21  C20   120.49  3.000
 H1I  H22   C22  C23   121.55  3.000
 H1I  H22   C22  C21   120.26  3.000
 H1I  C23   C22  C21   118.18  3.000
 H1I  S25   C23  C24   119.35  3.000
 H1I  S25   C23  C22   118.30  3.000
 H1I  C24   C23  C22   122.33  3.000
 H1I  H24   C24  C23   120.10  3.000
 H1I  H24   C24  C19   120.74  3.000
 H1I  C23   C24  C19   119.15  3.000
 H1I  N26   S25  O26   103.98  3.000
 H1I  N26   S25  O25   109.33  3.000
 H1I  O26   S25  O25   119.95  3.000
 H1I  N26   S25  C23   104.47  3.000
 H1I  O26   S25  C23   108.83  3.000
 H1I  O25   S25  C23   109.12  3.000
 H1I  H26   N26  C27   120.67  3.000
 H1I  H26   N26  S25   115.42  3.000
 H1I  C27   N26  S25   123.88  3.000
 H1I  C28   C27  O27   125.03  3.000
 H1I  C28   C27  N26   113.75  3.000
 H1I  O27   C27  N26   121.22  3.000
 H1I  H282  C28  H281  105.51  3.000
 H1I  H282  C28  C29   110.60  3.000
 H1I  H281  C28  C29   110.35  3.000
 H1I  H282  C28  C27   108.78  3.000
 H1I  H281  C28  C27   107.58  3.000
 H1I  C29   C28  C27   113.66  3.000
 H1I  H292  C29  H291  106.51  3.000
 H1I  H292  C29  C30   109.27  3.000
 H1I  H291  C29  C30   109.69  3.000
 H1I  H292  C29  C28   109.71  3.000
 H1I  H291  C29  C28   109.92  3.000
 H1I  C30   C29  C28   111.60  3.000
 H1I  H302  C30  H301  106.13  3.000
 H1I  H302  C30  C31   109.30  3.000
 H1I  H301  C30  C31   109.35  3.000
 H1I  H302  C30  C29   109.86  3.000
 H1I  H301  C30  C29   109.26  3.000
 H1I  C31   C30  C29   112.73  3.000
 H1I  H312  C31  H311  106.30  3.000
 H1I  H312  C31  C32   109.31  3.000
 H1I  H311  C31  C32   109.34  3.000
 H1I  H312  C31  C30   109.56  3.000
 H1I  H311  C31  C30   109.76  3.000
 H1I  C32   C31  C30   112.38  3.000
 H1I  H322  C32  H321  106.55  3.000
 H1I  H322  C32  C33   109.72  3.000
 H1I  H321  C32  C33   109.75  3.000
 H1I  H322  C32  C31   109.19  3.000
 H1I  H321  C32  C31   109.06  3.000
 H1I  C33   C32  C31   112.40  3.000
 H1I  C38   C33  C34   118.32  3.000
 H1I  C38   C33  C32   120.96  3.000
 H1I  C34   C33  C32   120.70  3.000
 H1I  H34   C34  C35   119.60  3.000
 H1I  H34   C34  C33   119.39  3.000
 H1I  C35   C34  C33   121.00  3.000
 H1I  H35   C35  C36   120.11  3.000
 H1I  H35   C35  C34   119.77  3.000
 H1I  C36   C35  C34   120.12  3.000
 H1I  H36   C36  C37   120.22  3.000
 H1I  H36   C36  C35   120.33  3.000
 H1I  C37   C36  C35   119.45  3.000
 H1I  H37   C37  C38   119.79  3.000
 H1I  H37   C37  C36   120.03  3.000
 H1I  C38   C37  C36   120.17  3.000
 H1I  H38   C38  C37   119.54  3.000
 H1I  H38   C38  C33   119.52  3.000
 H1I  C37   C38  C33   120.94  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
 H1I  CONST_01  C4    C3   C2   C1      0.00   0.0  0
 H1I  CONST_02  C4    C5   C6   C1      0.00   0.0  0
 H1I  CONST_03  N7    C5   C6   C1    180.00   0.0  0
 H1I  CONST_04  C5    C6   C1   C2      0.00   0.0  0
 H1I  CONST_05  C5    C4   C3   C2      0.00   0.0  0
 H1I  CONST_06  S9    C4   C3   C2    180.00   0.0  0
 H1I  CONST_07  C6    C1   C2   C3      0.00   0.0  0
 H1I  CONST_08  C6    C5   C4   C3      0.00   0.0  0
 H1I  CONST_09  N7    C5   C4   C3    180.00   0.0  0
 H1I  CONST_10  C8    S9   C4   C3    180.00   0.0  0
 H1I  CONST_11  C8    N7   C5   C4      0.00   0.0  0
 H1I  CONST_12  N7    C8   S9   C4      0.00   0.0  0
 H1I  CONST_13  C8    S9   C4   C5      0.00   0.0  0
 H1I  CONST_14  S9    C8   N7   C5      0.00   0.0  0
 H1I  CONST_15  S9    C4   C5   C6    180.00   0.0  0
 H1I  CONST_16  C8    N7   C5   C6    180.00   0.0  0
 H1I  CONST_17  S9    C4   C5   N7      0.00   0.0  0
 H1I  CONST_18  C17   C16  C15  C14     0.00   0.0  0
 H1I  CONST_19  C16   C17  O18  C14     0.00   0.0  0
 H1I  CONST_20  C19   C17  O18  C14   180.00   0.0  0
 H1I  CONST_21  C17   O18  C14  C15     0.00   0.0  0
 H1I  CONST_22  O18   C17  C16  C15     0.00   0.0  0
 H1I  CONST_23  C19   C17  C16  C15   180.00   0.0  0
 H1I  CONST_24  O18   C14  C15  C16     0.00   0.0  0
 H1I  CONST_25  C20   C19  C17  C16     0.00   0.0  0
 H1I  CONST_26  C24   C19  C17  C16   180.00   0.0  0
 H1I  CONST_27  C21   C20  C19  C17   180.00   0.0  0
 H1I  CONST_28  C23   C24  C19  C17   180.00   0.0  0
 H1I  CONST_29  C20   C19  C17  O18   180.00   0.0  0
 H1I  CONST_30  C24   C19  C17  O18     0.00   0.0  0
 H1I  CONST_31  C22   C21  C20  C19     0.00   0.0  0
 H1I  CONST_32  C22   C23  C24  C19     0.00   0.0  0
 H1I  CONST_33  C23   C24  C19  C20     0.00   0.0  0
 H1I  CONST_34  C23   C22  C21  C20     0.00   0.0  0
 H1I  CONST_35  C24   C19  C20  C21     0.00   0.0  0
 H1I  CONST_36  C24   C23  C22  C21     0.00   0.0  0
 H1I  CONST_37  C36   C35  C34  C33     0.00   0.0  0
 H1I  CONST_38  C36   C37  C38  C33     0.00   0.0  0
 H1I  CONST_39  C37   C38  C33  C34     0.00   0.0  0
 H1I  CONST_40  C37   C36  C35  C34     0.00   0.0  0
 H1I  CONST_41  C38   C33  C34  C35     0.00   0.0  0
 H1I  CONST_42  C38   C37  C36  C35     0.00   0.0  0
 H1I  CONST_43  N10   C8   S9   C4    180.00   0.0  0
 H1I  CONST_44  N10   C8   N7   C5    180.00   0.0  0
 H1I  CONST_45  C16   C15  C14  C12   180.00   0.0  0
 H1I  CONST_46  C17   O18  C14  C12   180.00   0.0  0
 H1I  CONST_47  S25   C23  C24  C19   180.00   0.0  0
 H1I  CONST_48  S25   C23  C22  C21   180.00   0.0  0
 H1I  CONST_49  C35   C34  C33  C32   180.00   0.0  0
 H1I  CONST_50  C37   C38  C33  C32   180.00   0.0  0
 H1I  CONST_51  H3    C3   C2   C1    180.00   0.0  0
 H1I  CONST_52  H6    C6   C1   C2    180.00   0.0  0
 H1I  CONST_53  H1    C1   C2   C3    180.00   0.0  0
 H1I  CONST_54  H2    C2   C3   C4    180.00   0.0  0
 H1I  CONST_55  H16   C16  C15  C14   180.00   0.0  0
 H1I  CONST_56  H15   C15  C16  C17   180.00   0.0  0
 H1I  CONST_57  H20   C20  C19  C17     0.00   0.0  0
 H1I  CONST_58  H24   C24  C19  C17     0.00   0.0  0
 H1I  CONST_59  H21   C21  C20  C19   180.00   0.0  0
 H1I  CONST_60  H22   C22  C21  C20   180.00   0.0  0
 H1I  CONST_61  H35   C35  C34  C33   180.00   0.0  0
 H1I  CONST_62  H37   C37  C38  C33   180.00   0.0  0
 H1I  CONST_63  H38   C38  C33  C34   180.00   0.0  0
 H1I  CONST_64  H36   C36  C35  C34   180.00   0.0  0
 H1I  CONST_65  H34   C34  C35  C36   180.00   0.0  0
 H1I  CONST_66  N11   N10  C8   N7    180.00   0.0  0
 H1I  CONST_67  N11   N10  C8   S9      0.00   0.0  0
 H1I  CONST_68  H10   N10  C8   N7      0.00   0.0  0
 H1I  CONST_69  C12   N11  N10  C8    180.00   0.0  0
 H1I  CONST_70  O27   C27  N26  S25     0.00   0.0  0
 H1I  CONST_71  C28   C27  N26  S25   180.00   0.0  0
 H1I  CONST_72  H26   N26  C27  O27   180.00   0.0  0
 H1I  Var_01    C15   C14  C12  N11    -0.65  30.0  2
 H1I  Var_02    O25   S25  C23  C22  -160.95  30.0  2
 H1I  Var_03    C34   C33  C32  C31    86.82  30.0  2
 H1I  Var_04    C14   C12  N11  N10  -179.95   0.0  2
 H1I  Var_05    C27   N26  S25  C23    67.10  30.0  3
 H1I  Var_06    C33   C32  C31  C30   179.74  30.0  3
 H1I  Var_07    H131  C13  C12  C14  -119.74  30.0  3
 H1I  Var_08    C29   C28  C27  N26   177.90  30.0  3
 H1I  Var_09    C30   C29  C28  C27   173.66  30.0  3
 H1I  Var_10    C31   C30  C29  C28  -179.87  30.0  3
 H1I  Var_11    C32   C31  C30  C29   178.21  30.0  3

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
 H1I  plan-1  C12  0.020
 H1I  plan-1  C14  0.020
 H1I  plan-1  C15  0.020
 H1I  plan-1  C16  0.020
 H1I  plan-1  C17  0.020
 H1I  plan-1  O18  0.020
 H1I  plan-1  C19  0.020
 H1I  plan-1  H15  0.020
 H1I  plan-1  H16  0.020
 H1I  plan-2  C17  0.020
 H1I  plan-2  C19  0.020
 H1I  plan-2  C20  0.020
 H1I  plan-2  C21  0.020
 H1I  plan-2  C22  0.020
 H1I  plan-2  C23  0.020
 H1I  plan-2  C24  0.020
 H1I  plan-2  S25  0.020
 H1I  plan-2  H20  0.020
 H1I  plan-2  H24  0.020
 H1I  plan-2  H21  0.020
 H1I  plan-2  H22  0.020
 H1I  plan-3  C32  0.020
 H1I  plan-3  C33  0.020
 H1I  plan-3  C34  0.020
 H1I  plan-3  C35  0.020
 H1I  plan-3  C36  0.020
 H1I  plan-3  C37  0.020
 H1I  plan-3  C38  0.020
 H1I  plan-3  H34  0.020
 H1I  plan-3  H38  0.020
 H1I  plan-3  H35  0.020
 H1I  plan-3  H36  0.020
 H1I  plan-3  H37  0.020
 H1I  plan-4  C1   0.020
 H1I  plan-4  C2   0.020
 H1I  plan-4  C3   0.020
 H1I  plan-4  C4   0.020
 H1I  plan-4  C5   0.020
 H1I  plan-4  C6   0.020
 H1I  plan-4  N7   0.020
 H1I  plan-4  C8   0.020
 H1I  plan-4  S9   0.020
 H1I  plan-4  N10  0.020
 H1I  plan-4  H1   0.020
 H1I  plan-4  H2   0.020
 H1I  plan-4  H6   0.020
 H1I  plan-4  H3   0.020
 H1I  plan-5  S25  0.020
 H1I  plan-5  N26  0.020
 H1I  plan-5  C27  0.020
 H1I  plan-5  O27  0.020
 H1I  plan-5  C28  0.020
 H1I  plan-5  H26  0.020
 H1I  plan-6  C8   0.020
 H1I  plan-6  N10  0.020
 H1I  plan-6  N11  0.020
 H1I  plan-6  H10  0.020
 H1I  plan-7  N10  0.020
 H1I  plan-7  N11  0.020
 H1I  plan-7  C12  0.020
 H1I  plan-7  C13  0.020
 H1I  plan-7  C14  0.020

