# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon May  4 08:55:13 2020
#   Inital geometry file: a 160 line input string
#   Ligand name: (2S)-1-[3-(cyclohexylmethoxy)phenyl]-3-{[5-(3-methyl-1H-indazol-5-yl)pyridin-3-yl]oxy}propan-2-amine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Cc1n[nH]c2ccc(cc12)c3cncc(OC[C@@H](N)Cc4cccc(OCC5CCCCC5)c4)c3
#
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
 SS5  SS5  (2S)-1-[3-(cyclohexylmethoxy)phenyl]-3-{[5-(3-methyl-1H-indazol-5-yl)pyridin-3-yl]oxy}propan-2-amine  ligand  69  35  .  2021-08-23  2021-08-23  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_SS5
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
 SS5  C1    C  CR6   0   0.184    3.4961  -2.5212   0.1843
 SS5  C2    C  CR16  0  -0.341    3.9473  -3.4325   1.1380
 SS5  C3    C  CR16  0  -0.230    5.1413  -3.2042   1.8013
 SS5  C4    C  CR16  0  -0.401    5.9065  -2.0723   1.5410
 SS5  C5    C  CR6   0   0.408    5.4587  -1.1575   0.5909
 SS5  C6    C  CR16  0  -0.414    4.2581  -1.3926  -0.0809
 SS5  C7    C  CH2   0  -0.532    2.1972  -2.7301  -0.5415
 SS5  O8    O  O2    0  -0.480    6.1104  -0.0284   0.2535
 SS5  C9    C  CH1   0  -0.129    1.0635  -1.8713   0.0259
 SS5  C10   C  CH2   0  -0.175   -0.1571  -1.9996  -0.8791
 SS5  O11   O  O2    0  -0.475   -1.1605  -1.1326  -0.3712
 SS5  N12   N  NH2   0  -0.777    0.8221  -2.2159   1.4127
 SS5  C13   C  CR6   0   0.349   -2.3602  -1.0944  -0.9695
 SS5  C14   C  CR16  0  -0.197   -2.7091  -1.8278  -2.1018
 SS5  N15   N  N     0  -0.382   -3.9145  -1.7417  -2.6540
 SS5  C16   C  CR16  0  -0.129   -4.8188  -0.9427  -2.1190
 SS5  C17   C  CR6   0   0.026   -4.5813  -0.1723  -0.9754
 SS5  C18   C  CR16  0  -0.324   -3.3212  -0.2616  -0.4025
 SS5  C19   C  CR16  0  -0.317   -5.2798   1.9426   0.1661
 SS5  C20   C  CR16  0  -0.279   -6.2084   2.7902   0.7211
 SS5  C21   C  CR56  0   0.415   -7.5425   2.3689   0.7023
 SS5  C22   C  CR56  0  -0.080   -7.9190   1.1393   0.1389
 SS5  C23   C  CR16  0  -0.396   -6.9549   0.2959  -0.4185
 SS5  C24   C  CR6   0   0.071   -5.6298   0.6936  -0.4059
 SS5  N25   N  NR15  0  -0.553   -8.6838   2.9326   1.1518
 SS5  N26   N  N     0  -0.251   -9.7541   2.1603   0.9230
 SS5  C27   C  CR5   0   0.209   -9.3334   1.0776   0.3179
 SS5  C28   C  CH3   0  -0.743  -10.2520  -0.0146  -0.0993
 SS5  C29   C  CH2   0  -0.155    7.3346   0.2907   0.8935
 SS5  C30   C  CH1   0  -0.276    7.8520   1.5942   0.3150
 SS5  C31   C  CH2   0  -0.423    9.0969   2.0474   1.0806
 SS5  C32   C  CH2   0  -0.431    9.6449   3.3603   0.5297
 SS5  C33   C  CH2   0  -0.429    9.9412   3.2551  -0.9628
 SS5  C34   C  CH2   0  -0.433    8.7074   2.7955  -1.7333
 SS5  C35   C  CH2   0  -0.415    8.1598   1.4844  -1.1786
 SS5  H2    H  HCR6  0   0.238    3.3655  -4.3194   1.3562
 SS5  H6    H  HCR6  0   0.247    3.9228  -0.6729  -0.8203
 SS5  H7C1  H  HCH2  0   0.254    2.3260  -2.4897  -1.6001
 SS5  H7C2  H  HCH2  0   0.248    1.9104  -3.7853  -0.4936
 SS5  H3    H  HCR6  0   0.254    5.4932  -3.9153   2.5380
 SS5  H4    H  HCR6  0   0.274    6.8351  -1.9259   2.0755
 SS5  H9    H  HCH1  0   0.243    1.3875  -0.8247  -0.0048
 SS5  H291  H  HCH2  0   0.226    7.1820   0.3905   1.9752
 SS5  H292  H  HCH2  0   0.213    8.0716  -0.5078   0.7358
 SS5  H101  H  HCH2  0   0.228    0.0967  -1.7224  -1.9088
 SS5  H102  H  HCH2  0   0.224   -0.5148  -3.0372  -0.8864
 SS5  H121  H  HNH2  0   0.349    0.0595  -1.6630   1.7828
 SS5  H122  H  HNH2  0   0.336    0.5311  -3.1844   1.4840
 SS5  H14   H  HCR6  0   0.278   -2.0085  -2.4987  -2.5840
 SS5  H18   H  HCR6  0   0.272   -3.0760   0.2942   0.4951
 SS5  H16   H  HCR6  0   0.256   -5.7779  -0.8923  -2.6235
 SS5  H20   H  HCR6  0   0.273   -5.9148   3.7409   1.1452
 SS5  H25   H  HNR5  0   0.415   -8.7972   3.8168   1.6191
 SS5  H23   H  HCR6  0   0.257   -7.2425  -0.6630  -0.8324
 SS5  H281  H  HCH3  0   0.249   -9.9554  -0.9672   0.3421
 SS5  H282  H  HCH3  0   0.253  -11.2752   0.1978   0.2049
 SS5  H283  H  HCH3  0   0.250  -10.2400  -0.1459  -1.1825
 SS5  H30   H  HCH1  0   0.223    7.0756   2.3586   0.4558
 SS5  H311  H  HCH2  0   0.229    8.8653   2.1536   2.1443
 SS5  H312  H  HCH2  0   0.211    9.8694   1.2730   1.0044
 SS5  H351  H  HCH2  0   0.205    8.9004   0.6886  -1.3296
 SS5  H352  H  HCH2  0   0.232    7.2664   1.1893  -1.7329
 SS5  H321  H  HCH2  0   0.210    8.9102   4.1557   0.6981
 SS5  H322  H  HCH2  0   0.227   10.5452   3.6483   1.0778
 SS5  H331  H  HCH2  0   0.226   10.2939   4.2149  -1.3480
 SS5  H332  H  HCH2  0   0.208   10.7538   2.5368  -1.1193
 SS5  H341  H  HCH2  0   0.209    7.9319   3.5660  -1.6649
 SS5  H342  H  HCH2  0   0.227    8.9414   2.6844  -2.7948
 SS5  H19   H  HCR6  0   0.260   -4.2423   2.2523   0.1515

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
 SS5  C1   C2    aromatic  1.394  0.020  1.394
 SS5  C2   C3    aromatic  1.385  0.020  1.385
 SS5  C3   C4    aromatic  1.391  0.020  1.391
 SS5  C4   C5    aromatic  1.393  0.020  1.393
 SS5  C1   C6    aromatic  1.387  0.020  1.387
 SS5  C5   C6    aromatic  1.396  0.020  1.396
 SS5  C1   C7    single    1.503  0.020  1.503
 SS5  C5   O8    single    1.347  0.020  1.347
 SS5  C7   C9    single    1.531  0.020  1.531
 SS5  C9   C10   single    1.525  0.020  1.525
 SS5  C10  O11   single    1.420  0.020  1.420
 SS5  C9   N12   single    1.449  0.020  1.449
 SS5  O11  C13   single    1.341  0.020  1.341
 SS5  C13  C14   aromatic  1.393  0.020  1.393
 SS5  C14  N15   aromatic  1.329  0.020  1.329
 SS5  N15  C16   aromatic  1.320  0.020  1.320
 SS5  C16  C17   aromatic  1.399  0.020  1.399
 SS5  C13  C18   aromatic  1.392  0.020  1.392
 SS5  C17  C18   aromatic  1.387  0.020  1.387
 SS5  C19  C20   aromatic  1.374  0.020  1.374
 SS5  C20  C21   aromatic  1.399  0.020  1.399
 SS5  C21  C22   aromatic  1.404  0.020  1.404
 SS5  C22  C23   aromatic  1.397  0.020  1.397
 SS5  C17  C24   single    1.474  0.020  1.474
 SS5  C19  C24   aromatic  1.418  0.020  1.418
 SS5  C23  C24   aromatic  1.384  0.020  1.384
 SS5  C21  N25   aromatic  1.350  0.020  1.350
 SS5  N25  N26   aromatic  1.340  0.020  1.340
 SS5  C22  C27   aromatic  1.427  0.020  1.427
 SS5  N26  C27   aromatic  1.310  0.020  1.310
 SS5  C27  C28   single    1.487  0.020  1.487
 SS5  O8   C29   single    1.418  0.020  1.418
 SS5  C29  C30   single    1.517  0.020  1.517
 SS5  C30  C31   single    1.530  0.020  1.530
 SS5  C31  C32   single    1.526  0.020  1.526
 SS5  C32  C33   single    1.525  0.020  1.525
 SS5  C33  C34   single    1.525  0.020  1.525
 SS5  C30  C35   single    1.529  0.020  1.529
 SS5  C34  C35   single    1.525  0.020  1.525
 SS5  C2   H2    single    0.930  0.020  1.080
 SS5  C6   H6    single    0.930  0.020  1.080
 SS5  C7   H7C1  single    0.970  0.020  1.090
 SS5  C7   H7C2  single    0.970  0.020  1.090
 SS5  C3   H3    single    0.930  0.020  1.080
 SS5  C4   H4    single    0.930  0.020  1.080
 SS5  C9   H9    single    0.970  0.020  1.090
 SS5  C29  H291  single    0.970  0.020  1.090
 SS5  C29  H292  single    0.970  0.020  1.090
 SS5  C10  H101  single    0.970  0.020  1.090
 SS5  C10  H102  single    0.970  0.020  1.090
 SS5  N12  H121  single    0.890  0.020  1.040
 SS5  N12  H122  single    0.890  0.020  1.040
 SS5  C14  H14   single    0.930  0.020  1.080
 SS5  C18  H18   single    0.930  0.020  1.080
 SS5  C16  H16   single    0.930  0.020  1.080
 SS5  C19  H19   single    0.930  0.020  1.080
 SS5  C20  H20   single    0.930  0.020  1.080
 SS5  N25  H25   single    0.860  0.020  1.020
 SS5  C23  H23   single    0.930  0.020  1.080
 SS5  C28  H281  single    0.970  0.020  1.090
 SS5  C28  H282  single    0.970  0.020  1.090
 SS5  C28  H283  single    0.970  0.020  1.090
 SS5  C30  H30   single    0.970  0.020  1.090
 SS5  C31  H311  single    0.970  0.020  1.090
 SS5  C31  H312  single    0.970  0.020  1.090
 SS5  C35  H351  single    0.970  0.020  1.090
 SS5  C35  H352  single    0.970  0.020  1.090
 SS5  C32  H321  single    0.970  0.020  1.090
 SS5  C32  H322  single    0.970  0.020  1.090
 SS5  C33  H331  single    0.970  0.020  1.090
 SS5  C33  H332  single    0.970  0.020  1.090
 SS5  C34  H341  single    0.970  0.020  1.090
 SS5  C34  H342  single    0.970  0.020  1.090

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
 SS5  C7    C1   C6    119.71  3.000
 SS5  C7    C1   C2    121.29  3.000
 SS5  C6    C1   C2    119.00  3.000
 SS5  H2    C2   C3    120.11  3.000
 SS5  H2    C2   C1    119.96  3.000
 SS5  C3    C2   C1    119.93  3.000
 SS5  H3    C3   C4    118.89  3.000
 SS5  H3    C3   C2    119.86  3.000
 SS5  C4    C3   C2    121.26  3.000
 SS5  H4    C4   C5    121.62  3.000
 SS5  H4    C4   C3    119.34  3.000
 SS5  C5    C4   C3    119.03  3.000
 SS5  O8    C5   C6    115.91  3.000
 SS5  O8    C5   C4    124.47  3.000
 SS5  C6    C5   C4    119.61  3.000
 SS5  H6    C6   C5    118.82  3.000
 SS5  H6    C6   C1    120.01  3.000
 SS5  C5    C6   C1    121.17  3.000
 SS5  H7C2  C7   H7C1  106.57  3.000
 SS5  H7C2  C7   C9    109.30  3.000
 SS5  H7C1  C7   C9    108.83  3.000
 SS5  H7C2  C7   C1    109.84  3.000
 SS5  H7C1  C7   C1    109.59  3.000
 SS5  C9    C7   C1    112.52  3.000
 SS5  C29   O8   C5    119.57  3.000
 SS5  H9    C9   N12   107.65  3.000
 SS5  H9    C9   C10   107.48  3.000
 SS5  N12   C9   C10   114.49  3.000
 SS5  H9    C9   C7    107.84  3.000
 SS5  N12   C9   C7    110.16  3.000
 SS5  C10   C9   C7    108.99  3.000
 SS5  H102  C10  H101  107.96  3.000
 SS5  H102  C10  O11   110.44  3.000
 SS5  H101  C10  O11   110.19  3.000
 SS5  H102  C10  C9    110.14  3.000
 SS5  H101  C10  C9    110.55  3.000
 SS5  O11   C10  C9    107.57  3.000
 SS5  C13   O11  C10   119.34  3.000
 SS5  H122  N12  H121  106.26  3.000
 SS5  H122  N12  C9    110.02  3.000
 SS5  H121  N12  C9    110.22  3.000
 SS5  C18   C13  C14   118.22  3.000
 SS5  C18   C13  O11   116.92  3.000
 SS5  C14   C13  O11   124.85  3.000
 SS5  H14   C14  N15   116.22  3.000
 SS5  H14   C14  C13   121.72  3.000
 SS5  N15   C14  C13   122.06  3.000
 SS5  C16   N15  C14   119.49  3.000
 SS5  H16   C16  C17   120.31  3.000
 SS5  H16   C16  N15   116.44  3.000
 SS5  C17   C16  N15   123.24  3.000
 SS5  C24   C17  C18   121.62  3.000
 SS5  C24   C17  C16   121.22  3.000
 SS5  C18   C17  C16   117.16  3.000
 SS5  H18   C18  C17   120.98  3.000
 SS5  H18   C18  C13   119.19  3.000
 SS5  C17   C18  C13   119.82  3.000
 SS5  H19   C19  C24   118.88  3.000
 SS5  H19   C19  C20   118.46  3.000
 SS5  C24   C19  C20   122.65  3.000
 SS5  H20   C20  C21   121.92  3.000
 SS5  H20   C20  C19   121.13  3.000
 SS5  C21   C20  C19   116.95  3.000
 SS5  N25   C21  C22   105.82  3.000
 SS5  N25   C21  C20   132.53  3.000
 SS5  C22   C21  C20   121.65  3.000
 SS5  C27   C22  C23   135.07  3.000
 SS5  C27   C22  C21   104.67  3.000
 SS5  C23   C22  C21   120.25  3.000
 SS5  H23   C23  C24   120.81  3.000
 SS5  H23   C23  C22   120.24  3.000
 SS5  C24   C23  C22   118.94  3.000
 SS5  C23   C24  C19   119.56  3.000
 SS5  C23   C24  C17   120.59  3.000
 SS5  C19   C24  C17   119.85  3.000
 SS5  H25   N25  N26   119.73  3.000
 SS5  H25   N25  C21   128.07  3.000
 SS5  N26   N25  C21   112.20  3.000
 SS5  C27   N26  N25   107.39  3.000
 SS5  C28   C27  N26   122.58  3.000
 SS5  C28   C27  C22   127.51  3.000
 SS5  N26   C27  C22   109.91  3.000
 SS5  H283  C28  H282  108.14  3.000
 SS5  H283  C28  H281  107.08  3.000
 SS5  H282  C28  H281  108.24  3.000
 SS5  H283  C28  C27   111.10  3.000
 SS5  H282  C28  C27   111.03  3.000
 SS5  H281  C28  C27   111.10  3.000
 SS5  H292  C29  H291  107.53  3.000
 SS5  H292  C29  C30   109.95  3.000
 SS5  H291  C29  C30   110.20  3.000
 SS5  H292  C29  O8    110.55  3.000
 SS5  H291  C29  O8    110.21  3.000
 SS5  C30   C29  O8    108.40  3.000
 SS5  H30   C30  C35   108.50  3.000
 SS5  H30   C30  C31   107.74  3.000
 SS5  C35   C30  C31   110.26  3.000
 SS5  H30   C30  C29   107.94  3.000
 SS5  C35   C30  C29   112.30  3.000
 SS5  C31   C30  C29   109.95  3.000
 SS5  H312  C31  H311  106.58  3.000
 SS5  H312  C31  C32   109.25  3.000
 SS5  H311  C31  C32   110.10  3.000
 SS5  H312  C31  C30   109.22  3.000
 SS5  H311  C31  C30   110.06  3.000
 SS5  C32   C31  C30   111.50  3.000
 SS5  H322  C32  H321  106.50  3.000
 SS5  H322  C32  C33   110.42  3.000
 SS5  H321  C32  C33   109.31  3.000
 SS5  H322  C32  C31   109.98  3.000
 SS5  H321  C32  C31   109.17  3.000
 SS5  C33   C32  C31   111.33  3.000
 SS5  H332  C33  H331  106.63  3.000
 SS5  H332  C33  C34   109.28  3.000
 SS5  H331  C33  C34   110.34  3.000
 SS5  H332  C33  C32   109.21  3.000
 SS5  H331  C33  C32   110.31  3.000
 SS5  C34   C33  C32   110.97  3.000
 SS5  H342  C34  H341  106.48  3.000
 SS5  H342  C34  C35   110.05  3.000
 SS5  H341  C34  C35   109.13  3.000
 SS5  H342  C34  C33   110.37  3.000
 SS5  H341  C34  C33   109.22  3.000
 SS5  C35   C34  C33   111.45  3.000
 SS5  H352  C35  H351  106.63  3.000
 SS5  H352  C35  C34   109.97  3.000
 SS5  H351  C35  C34   109.33  3.000
 SS5  H352  C35  C30   110.52  3.000
 SS5  H351  C35  C30   108.80  3.000
 SS5  C34   C35  C30   111.46  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
 SS5  CONST_01  C4    C3   C2   C1     0.00   0.0  0
 SS5  CONST_02  C4    C5   C6   C1     0.00   0.0  0
 SS5  CONST_03  C5    C6   C1   C2     0.00   0.0  0
 SS5  CONST_04  C5    C4   C3   C2     0.00   0.0  0
 SS5  CONST_05  C6    C1   C2   C3     0.00   0.0  0
 SS5  CONST_06  C6    C5   C4   C3     0.00   0.0  0
 SS5  CONST_07  C16   N15  C14  C13    0.00   0.0  0
 SS5  CONST_08  C16   C17  C18  C13    0.00   0.0  0
 SS5  CONST_09  C24   C17  C18  C13  180.00   0.0  0
 SS5  CONST_10  C17   C18  C13  C14    0.00   0.0  0
 SS5  CONST_11  C17   C16  N15  C14    0.00   0.0  0
 SS5  CONST_12  C18   C13  C14  N15    0.00   0.0  0
 SS5  CONST_13  C18   C17  C16  N15    0.00   0.0  0
 SS5  CONST_14  C24   C17  C16  N15  180.00   0.0  0
 SS5  CONST_17  C20   C19  C24  C17  180.00   0.0  0
 SS5  CONST_18  C22   C23  C24  C17  180.00   0.0  0
 SS5  CONST_21  C22   C21  C20  C19    0.00   0.0  0
 SS5  CONST_22  N25   C21  C20  C19  180.00   0.0  0
 SS5  CONST_23  C22   C23  C24  C19    0.00   0.0  0
 SS5  CONST_24  C23   C24  C19  C20    0.00   0.0  0
 SS5  CONST_25  C23   C22  C21  C20    0.00   0.0  0
 SS5  CONST_26  C27   C22  C21  C20  180.00   0.0  0
 SS5  CONST_27  N26   N25  C21  C20  180.00   0.0  0
 SS5  CONST_28  C24   C19  C20  C21    0.00   0.0  0
 SS5  CONST_29  C24   C23  C22  C21    0.00   0.0  0
 SS5  CONST_30  N26   C27  C22  C21    0.00   0.0  0
 SS5  CONST_31  C27   N26  N25  C21    0.00   0.0  0
 SS5  CONST_32  N26   N25  C21  C22    0.00   0.0  0
 SS5  CONST_33  N25   N26  C27  C22    0.00   0.0  0
 SS5  CONST_34  N25   C21  C22  C23  180.00   0.0  0
 SS5  CONST_35  N26   C27  C22  C23  180.00   0.0  0
 SS5  CONST_36  C27   C22  C23  C24  180.00   0.0  0
 SS5  CONST_37  C27   C22  C21  N25    0.00   0.0  0
 SS5  CONST_38  O8    C5   C6   C1   180.00   0.0  0
 SS5  CONST_39  C7    C1   C2   C3   180.00   0.0  0
 SS5  CONST_40  O8    C5   C4   C3   180.00   0.0  0
 SS5  CONST_41  C7    C1   C6   C5   180.00   0.0  0
 SS5  CONST_42  N15   C14  C13  O11  180.00   0.0  0
 SS5  CONST_43  C17   C18  C13  O11  180.00   0.0  0
 SS5  CONST_44  C28   C27  C22  C21  180.00   0.0  0
 SS5  CONST_45  C28   C27  C22  C23    0.00   0.0  0
 SS5  CONST_46  C28   C27  N26  N25  180.00   0.0  0
 SS5  CONST_47  H3    C3   C2   C1   180.00   0.0  0
 SS5  CONST_48  H6    C6   C1   C2   180.00   0.0  0
 SS5  CONST_49  H4    C4   C3   C2   180.00   0.0  0
 SS5  CONST_50  H2    C2   C3   C4   180.00   0.0  0
 SS5  CONST_51  H18   C18  C13  C14  180.00   0.0  0
 SS5  CONST_52  H16   C16  N15  C14  180.00   0.0  0
 SS5  CONST_53  H14   C14  N15  C16  180.00   0.0  0
 SS5  CONST_54  H19   C19  C24  C17    0.00   0.0  0
 SS5  CONST_55  H23   C23  C24  C17    0.00   0.0  0
 SS5  CONST_56  H25   N25  C21  C20    0.00   0.0  0
 SS5  CONST_57  H20   C20  C21  C22  180.00   0.0  0
 SS5  Var_01    C33   C32  C31  C30  -55.95  30.0  1
 SS5  Var_02    C33   C34  C35  C30   55.87  30.0  1
 SS5  Var_03    C34   C33  C32  C31   55.11  30.0  1
 SS5  Var_04    C35   C34  C33  C32  -55.11  30.0  1
 SS5  Var_05    C9    C7   C1   C2   101.23  30.0  2
 SS5  Var_06    C30   C29  O8   C5   179.36  30.0  3
 SS5  Var_07    C14   C13  O11  C10   -1.80  30.0  2
 SS5  Var_08    H281  C28  C27  C22   57.27  30.0  2
 SS5  Var_09    H101  C10  O11  C13   61.67  30.0  1

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
 SS5  chir_01  C9   C7   C10  N12  negativ
 SS5  chir_02  C30  C29  C31  C35  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
 SS5  plan-1  C1   0.020
 SS5  plan-1  C2   0.020
 SS5  plan-1  C3   0.020
 SS5  plan-1  C4   0.020
 SS5  plan-1  C5   0.020
 SS5  plan-1  C6   0.020
 SS5  plan-1  C7   0.020
 SS5  plan-1  O8   0.020
 SS5  plan-1  H2   0.020
 SS5  plan-1  H6   0.020
 SS5  plan-1  H3   0.020
 SS5  plan-1  H4   0.020
 SS5  plan-2  O11  0.020
 SS5  plan-2  C13  0.020
 SS5  plan-2  C14  0.020
 SS5  plan-2  N15  0.020
 SS5  plan-2  C16  0.020
 SS5  plan-2  C17  0.020
 SS5  plan-2  C18  0.020
 SS5  plan-2  C24  0.020
 SS5  plan-2  H14  0.020
 SS5  plan-2  H18  0.020
 SS5  plan-2  H16  0.020
 SS5  plan-3  C17  0.020
 SS5  plan-3  C19  0.020
 SS5  plan-3  C20  0.020
 SS5  plan-3  C21  0.020
 SS5  plan-3  C22  0.020
 SS5  plan-3  C23  0.020
 SS5  plan-3  C24  0.020
 SS5  plan-3  N25  0.020
 SS5  plan-3  N26  0.020
 SS5  plan-3  C27  0.020
 SS5  plan-3  C28  0.020
 SS5  plan-3  H20  0.020
 SS5  plan-3  H25  0.020
 SS5  plan-3  H23  0.020
 SS5  plan-3  H19  0.020

