# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Apr  8 06:23:40 2020
#   Inital geometry file: a 159 line input string
#   Ligand name: 4-(aminomethyl)-~{N}-[(1~{S})-1-[4-(3-oxidanyl-1~{H}-indazol-5-yl)pyridin-2-yl]-2-phenyl-ethyl]cyclohexane-1-carboxamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: NC[C@H]1CC[C@@H](CC1)C(=O)N[C@@H](Cc2ccccc2)c3cc(ccn3)c4ccc5[nH]nc(O)c5c4
#
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
 5SS  5SS  4-(aminomethyl)-~{N}-[(1~{S})-1-[4-(3-oxidanyl-1~{H}-indazol-5-yl)pyridin-2-yl]-2-phenyl-ethyl]cyclohexane-1-carboxamide  ligand  66  35  .  2021-08-04  2021-08-04  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_5SS
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
 5SS  C13  C  CR6   0   0.076   4.3504   0.0373   0.0550
 5SS  C18  C  CR5   0   0.402   8.1042   0.5013   0.3419
 5SS  C17  C  CR6   0   0.297   0.6830   0.4148   0.8264
 5SS  C16  C  CR56  0   0.429   6.7439   0.0335  -1.3555
 5SS  C15  C  CR6   0   0.150  -2.1577   2.8420  -0.0646
 5SS  C19  C  C     0   0.593  -2.4902  -0.5575  -0.4811
 5SS  C20  C  CH2   0  -0.414  -4.8830  -0.7029   0.2302
 5SS  C21  C  CH2   0  -0.414  -3.7727  -2.6826  -0.8570
 5SS  C22  C  CH2   0  -0.406  -6.0020  -1.6116   0.7274
 5SS  C23  C  CH2   0  -0.426  -4.8950  -3.5804  -0.3507
 5SS  C24  C  CH1   0  -0.391  -3.5691  -1.4770   0.0593
 5SS  C11  C  CR16  0  -0.070   1.7048  -0.3670   2.7003
 5SS  C12  C  CR56  0  -0.175   6.7286   0.2903   0.0265
 5SS  C1   C  CR16  0  -0.274  -4.4302   3.7573  -1.4186
 5SS  C2   C  CR16  0  -0.242  -3.1782   3.8429  -2.0159
 5SS  C3   C  CR16  0  -0.236  -4.5447   3.2187  -0.1449
 5SS  C4   C  CR16  0  -0.316   4.3919  -0.2175  -1.3402
 5SS  C5   C  CR16  0  -0.298  -2.0545   3.3870  -1.3428
 5SS  C6   C  CR16  0  -0.307  -3.4151   2.7666   0.5255
 5SS  C7   C  CR16  0  -0.274   5.5612  -0.2277  -2.0586
 5SS  C8   C  CR16  0  -0.394   2.9475  -0.3821   2.0903
 5SS  C9   C  CR16  0  -0.357   5.5270   0.2899   0.7365
 5SS  C10  C  CR16  0  -0.415   1.8835   0.4417   0.1337
 5SS  C14  C  CR6   0   0.207   3.0587   0.0340   0.7638
 5SS  C25  C  CH1   0  -0.243  -6.2081  -2.8193  -0.1828
 5SS  C26  C  CH2   0  -0.516  -0.9416   2.3063   0.6329
 5SS  C28  C  CH1   0  -0.147  -0.5943   0.8797   0.1676
 5SS  N29  N  N     0  -0.435   0.5910   0.0205   2.0917
 5SS  N30  N  N     0  -0.266   8.8579   0.3848  -0.7124
 5SS  N31  N  NR15  0  -0.564   8.0310   0.1019  -1.7395
 5SS  N33  N  NH1   0  -0.636  -1.6623  -0.0468   0.4496
 5SS  O34  O  O     0  -0.498  -2.3944  -0.2987  -1.6726
 5SS  O35  O  OH1   0  -0.608   8.6622   0.7798   1.5233
 5SS  H1   H  HCH2  0   0.218  -5.1657  -0.2574  -0.7290
 5SS  H2   H  HCH2  0   0.237  -4.7400   0.1251   0.9283
 5SS  H3   H  HCH2  0   0.233  -2.8445  -3.2549  -0.9346
 5SS  H4   H  HCH2  0   0.218  -4.0132  -2.3326  -1.8642
 5SS  H5   H  HCH2  0   0.203  -5.7604  -1.9652   1.7373
 5SS  H6   H  HCH2  0   0.231  -6.9300  -1.0436   0.8109
 5SS  H7   H  HCH2  0   0.227  -5.0329  -4.4169  -1.0416
 5SS  H8   H  HCH2  0   0.208  -4.6070  -4.0177   0.6130
 5SS  H9   H  HCH1  0   0.241  -3.2682  -1.8427   1.0488
 5SS  H10  H  HCR6  0   0.266   1.6055  -0.6935   3.7294
 5SS  H13  H  HCR6  0   0.251  -5.3095   4.1110  -1.9415
 5SS  H14  H  HCR6  0   0.250  -3.0766   4.2681  -3.0064
 5SS  H15  H  HCR6  0   0.249  -5.5150   3.1483   0.3302
 5SS  H16  H  HCR6  0   0.264   3.4690  -0.4357  -1.8621
 5SS  H17  H  HCR6  0   0.242  -1.0818   3.4592  -1.8168
 5SS  H18  H  HCR6  0   0.241  -3.5144   2.3530   1.5221
 5SS  H19  H  HCR6  0   0.278   5.5644  -0.4347  -3.1201
 5SS  H20  H  HCR6  0   0.266   3.8059  -0.7397   2.6433
 5SS  H21  H  HCR6  0   0.262   5.5127   0.5041   1.7983
 5SS  H22  H  HCR6  0   0.265   1.8930   0.7916  -0.8907
 5SS  H23  H  HCH1  0   0.208  -6.5063  -2.4495  -1.1750
 5SS  H24  H  HCH2  0   0.261  -0.0799   2.9497   0.4371
 5SS  H25  H  HCH2  0   0.255  -1.0930   2.2978   1.7155
 5SS  H26  H  HCH1  0   0.276  -0.4478   0.8922  -0.9130
 5SS  H27  H  HNH2  0   0.335  -8.8922  -2.7974  -0.5011
 5SS  H28  H  HNH2  0   0.345  -9.2864  -3.7373   0.7467
 5SS  H30  H  HNH1  0   0.394  -1.7957  -0.3049   1.4152
 5SS  H31  H  HNR5  0   0.418   8.4128  -0.0319  -2.6605
 5SS  H29  H  HOH1  0   0.486   7.9880   0.8623   2.2058
 5SS  C27  C  CH2   0  -0.260  -7.3039  -3.7517   0.3191
 5SS  N32  N  NH2   0  -0.797  -8.5897  -3.0777   0.4243
 5SS  H11  H  HCH2  0   0.194  -7.3301  -4.6352  -0.3365
 5SS  H12  H  HCH2  0   0.204  -7.0261  -4.1178   1.3131

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
 5SS  C11  N29  aromatic  1.327  0.020  1.327
 5SS  C11  C8   aromatic  1.384  0.020  1.384
 5SS  N29  C17  aromatic  1.329  0.020  1.329
 5SS  C23  C21  single    1.524  0.020  1.524
 5SS  C23  C25  single    1.527  0.020  1.527
 5SS  N32  C27  single    1.456  0.020  1.456
 5SS  C21  C24  single    1.528  0.020  1.528
 5SS  C5   C2   aromatic  1.387  0.020  1.387
 5SS  C5   C15  aromatic  1.393  0.020  1.393
 5SS  C8   C14  aromatic  1.395  0.020  1.395
 5SS  C26  C15  single    1.501  0.020  1.501
 5SS  C26  C28  single    1.540  0.020  1.540
 5SS  C27  C25  single    1.524  0.020  1.524
 5SS  N33  C28  single    1.442  0.020  1.442
 5SS  N33  C19  single    1.346  0.020  1.346
 5SS  C24  C19  single    1.517  0.020  1.517
 5SS  C24  C20  single    1.534  0.020  1.534
 5SS  C2   C1   aromatic  1.390  0.020  1.390
 5SS  C25  C22  single    1.526  0.020  1.526
 5SS  C17  C28  single    1.511  0.020  1.511
 5SS  C17  C10  aromatic  1.386  0.020  1.386
 5SS  C15  C6   aromatic  1.391  0.020  1.391
 5SS  C19  O34  double    1.223  0.020  1.223
 5SS  C22  C20  single    1.525  0.020  1.525
 5SS  C14  C10  aromatic  1.394  0.020  1.394
 5SS  C14  C13  single    1.473  0.020  1.473
 5SS  C1   C3   aromatic  1.388  0.020  1.388
 5SS  C6   C3   aromatic  1.389  0.020  1.389
 5SS  C9   C13  aromatic  1.383  0.020  1.383
 5SS  C9   C12  aromatic  1.396  0.020  1.396
 5SS  C13  C4   aromatic  1.419  0.020  1.419
 5SS  O35  C18  single    1.336  0.020  1.336
 5SS  C12  C18  aromatic  1.427  0.020  1.427
 5SS  C12  C16  aromatic  1.406  0.020  1.406
 5SS  C4   C7   aromatic  1.372  0.020  1.372
 5SS  C18  N30  aromatic  1.301  0.020  1.301
 5SS  C16  C7   aromatic  1.400  0.020  1.400
 5SS  C16  N31  aromatic  1.345  0.020  1.345
 5SS  N30  N31  aromatic  1.349  0.020  1.349
 5SS  C20  H1   single    0.970  0.020  1.090
 5SS  C20  H2   single    0.970  0.020  1.090
 5SS  C21  H3   single    0.970  0.020  1.090
 5SS  C21  H4   single    0.970  0.020  1.090
 5SS  C22  H5   single    0.970  0.020  1.090
 5SS  C22  H6   single    0.970  0.020  1.090
 5SS  C23  H7   single    0.970  0.020  1.090
 5SS  C23  H8   single    0.970  0.020  1.090
 5SS  C24  H9   single    0.970  0.020  1.090
 5SS  C11  H10  single    0.930  0.020  1.080
 5SS  C27  H11  single    0.970  0.020  1.090
 5SS  C27  H12  single    0.970  0.020  1.090
 5SS  C1   H13  single    0.930  0.020  1.080
 5SS  C2   H14  single    0.930  0.020  1.080
 5SS  C3   H15  single    0.930  0.020  1.080
 5SS  C4   H16  single    0.930  0.020  1.080
 5SS  C5   H17  single    0.930  0.020  1.080
 5SS  C6   H18  single    0.930  0.020  1.080
 5SS  C7   H19  single    0.930  0.020  1.080
 5SS  C8   H20  single    0.930  0.020  1.080
 5SS  C9   H21  single    0.930  0.020  1.080
 5SS  C10  H22  single    0.930  0.020  1.080
 5SS  C25  H23  single    0.970  0.020  1.090
 5SS  C26  H24  single    0.970  0.020  1.090
 5SS  C26  H25  single    0.970  0.020  1.090
 5SS  C28  H26  single    0.970  0.020  1.090
 5SS  N32  H27  single    0.890  0.020  1.040
 5SS  N32  H28  single    0.890  0.020  1.040
 5SS  N33  H30  single    0.860  0.020  1.020
 5SS  N31  H31  single    0.860  0.020  1.020
 5SS  O35  H29  single    0.850  0.020  0.980

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
 5SS  C14  C13  C9   120.61  3.000
 5SS  C9   C13  C4   119.51  3.000
 5SS  C14  C13  C4   119.88  3.000
 5SS  O35  C18  N30  119.56  3.000
 5SS  N30  C18  C12  111.47  3.000
 5SS  O35  C18  C12  128.97  3.000
 5SS  N29  C17  C28  116.62  3.000
 5SS  C28  C17  C10  120.56  3.000
 5SS  N29  C17  C10  122.80  3.000
 5SS  N31  C16  C7   132.40  3.000
 5SS  N31  C16  C12  106.37  3.000
 5SS  C7   C16  C12  121.23  3.000
 5SS  C26  C15  C6   121.06  3.000
 5SS  C6   C15  C5   118.51  3.000
 5SS  C26  C15  C5   120.40  3.000
 5SS  O34  C19  N33  123.03  3.000
 5SS  O34  C19  C24  122.07  3.000
 5SS  N33  C19  C24  114.90  3.000
 5SS  H2   C20  H1   106.58  3.000
 5SS  H2   C20  C24  109.97  3.000
 5SS  H1   C20  C24  109.19  3.000
 5SS  H2   C20  C22  109.84  3.000
 5SS  H1   C20  C22  109.79  3.000
 5SS  C24  C20  C22  111.35  3.000
 5SS  H4   C21  H3   106.80  3.000
 5SS  H4   C21  C24  109.22  3.000
 5SS  H3   C21  C24  110.03  3.000
 5SS  H4   C21  C23  109.44  3.000
 5SS  H3   C21  C23  109.91  3.000
 5SS  C24  C21  C23  111.33  3.000
 5SS  H6   C22  H5   106.54  3.000
 5SS  H6   C22  C25  110.04  3.000
 5SS  H5   C22  C25  108.89  3.000
 5SS  H6   C22  C20  109.81  3.000
 5SS  H5   C22  C20  109.30  3.000
 5SS  C25  C22  C20  112.10  3.000
 5SS  H8   C23  H7   106.45  3.000
 5SS  H8   C23  C25  109.14  3.000
 5SS  H7   C23  C25  110.02  3.000
 5SS  H8   C23  C21  109.48  3.000
 5SS  H7   C23  C21  109.49  3.000
 5SS  C25  C23  C21  112.10  3.000
 5SS  H9   C24  C21  108.33  3.000
 5SS  H9   C24  C20  107.62  3.000
 5SS  C21  C24  C20  110.54  3.000
 5SS  H9   C24  C19  109.16  3.000
 5SS  C20  C24  C19  110.05  3.000
 5SS  C21  C24  C19  111.06  3.000
 5SS  H10  C11  N29  116.51  3.000
 5SS  H10  C11  C8   119.81  3.000
 5SS  N29  C11  C8   123.68  3.000
 5SS  C9   C12  C16  120.63  3.000
 5SS  C16  C12  C18  103.52  3.000
 5SS  C9   C12  C18  135.85  3.000
 5SS  H13  C1   C3   120.21  3.000
 5SS  H13  C1   C2   120.27  3.000
 5SS  C3   C1   C2   119.52  3.000
 5SS  H14  C2   C5   119.80  3.000
 5SS  H14  C2   C1   120.13  3.000
 5SS  C5   C2   C1   120.07  3.000
 5SS  H15  C3   C6   119.73  3.000
 5SS  H15  C3   C1   120.13  3.000
 5SS  C6   C3   C1   120.14  3.000
 5SS  H16  C4   C7   118.20  3.000
 5SS  H16  C4   C13  119.03  3.000
 5SS  C7   C4   C13  122.75  3.000
 5SS  H17  C5   C2   119.52  3.000
 5SS  H17  C5   C15  119.57  3.000
 5SS  C2   C5   C15  120.92  3.000
 5SS  H18  C6   C3   119.57  3.000
 5SS  H18  C6   C15  119.58  3.000
 5SS  C3   C6   C15  120.85  3.000
 5SS  H19  C7   C4   121.17  3.000
 5SS  H19  C7   C16  121.74  3.000
 5SS  C4   C7   C16  117.09  3.000
 5SS  H20  C8   C14  121.44  3.000
 5SS  H20  C8   C11  119.38  3.000
 5SS  C14  C8   C11  119.17  3.000
 5SS  H21  C9   C12  120.66  3.000
 5SS  H21  C9   C13  120.53  3.000
 5SS  C12  C9   C13  118.80  3.000
 5SS  H22  C10  C14  120.98  3.000
 5SS  H22  C10  C17  119.12  3.000
 5SS  C14  C10  C17  119.89  3.000
 5SS  C10  C14  C8   116.74  3.000
 5SS  C10  C14  C13  121.39  3.000
 5SS  C8   C14  C13  121.88  3.000
 5SS  H23  C25  C27  107.93  3.000
 5SS  H23  C25  C23  107.55  3.000
 5SS  C27  C25  C23  110.46  3.000
 5SS  H23  C25  C22  107.97  3.000
 5SS  C27  C25  C22  112.64  3.000
 5SS  C23  C25  C22  110.11  3.000
 5SS  H25  C26  H24  106.92  3.000
 5SS  H25  C26  C28  108.86  3.000
 5SS  H24  C26  C28  108.26  3.000
 5SS  H25  C26  C15  110.53  3.000
 5SS  H24  C26  C15  110.21  3.000
 5SS  C28  C26  C15  111.90  3.000
 5SS  H26  C28  N33  107.50  3.000
 5SS  H26  C28  C26  108.60  3.000
 5SS  N33  C28  C26  111.66  3.000
 5SS  H26  C28  C17  108.79  3.000
 5SS  N33  C28  C17  110.08  3.000
 5SS  C26  C28  C17  110.12  3.000
 5SS  C11  N29  C17  117.73  3.000
 5SS  N31  N30  C18  106.30  3.000
 5SS  H31  N31  N30  119.50  3.000
 5SS  H31  N31  C16  128.16  3.000
 5SS  N30  N31  C16  112.34  3.000
 5SS  H30  N33  C28  116.73  3.000
 5SS  H30  N33  C19  118.92  3.000
 5SS  C28  N33  C19  124.34  3.000
 5SS  H29  O35  C18  110.63  3.000
 5SS  H12  C27  H11  106.16  3.000
 5SS  H12  C27  N32  108.26  3.000
 5SS  H11  C27  N32  113.19  3.000
 5SS  H12  C27  C25  108.73  3.000
 5SS  H11  C27  C25  108.19  3.000
 5SS  N32  C27  C25  112.07  3.000
 5SS  H28  N32  H27  105.41  3.000
 5SS  H28  N32  C27  109.23  3.000
 5SS  H27  N32  C27  109.01  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
 5SS  CONST_01  C11  C8   C14  C13  180.00   0.0  0
 5SS  CONST_02  C17  C10  C14  C13  180.00   0.0  0
 5SS  CONST_03  C18  C12  C9   C13  180.00   0.0  0
 5SS  CONST_04  C16  C12  C9   C13    0.00   0.0  0
 5SS  CONST_05  C16  C7   C4   C13    0.00   0.0  0
 5SS  CONST_06  C7   C16  C12  C18  180.00   0.0  0
 5SS  CONST_07  N31  C16  C12  C18    0.00   0.0  0
 5SS  CONST_08  C16  N31  N30  C18    0.00   0.0  0
 5SS  CONST_09  C8   C11  N29  C17    0.00   0.0  0
 5SS  CONST_10  C8   C14  C10  C17    0.00   0.0  0
 5SS  CONST_11  N30  C18  C12  C16    0.00   0.0  0
 5SS  CONST_12  C1   C2   C5   C15    0.00   0.0  0
 5SS  CONST_13  C1   C3   C6   C15    0.00   0.0  0
 5SS  CONST_14  C10  C17  N29  C11    0.00   0.0  0
 5SS  CONST_15  C10  C14  C8   C11    0.00   0.0  0
 5SS  CONST_16  C14  C13  C9   C12  180.00   0.0  0
 5SS  CONST_17  C4   C13  C9   C12    0.00   0.0  0
 5SS  CONST_18  N31  N30  C18  C12    0.00   0.0  0
 5SS  CONST_19  C4   C7   C16  C12    0.00   0.0  0
 5SS  CONST_20  N30  N31  C16  C12    0.00   0.0  0
 5SS  CONST_21  C6   C15  C5   C2     0.00   0.0  0
 5SS  CONST_22  C6   C3   C1   C2     0.00   0.0  0
 5SS  CONST_23  C5   C2   C1   C3     0.00   0.0  0
 5SS  CONST_24  C5   C15  C6   C3     0.00   0.0  0
 5SS  CONST_27  N31  C16  C7   C4   180.00   0.0  0
 5SS  CONST_28  C14  C13  C4   C7   180.00   0.0  0
 5SS  CONST_29  C9   C13  C4   C7     0.00   0.0  0
 5SS  CONST_30  C9   C12  C16  C7     0.00   0.0  0
 5SS  CONST_31  N30  N31  C16  C7   180.00   0.0  0
 5SS  CONST_34  N30  C18  C12  C9   180.00   0.0  0
 5SS  CONST_35  N31  C16  C12  C9   180.00   0.0  0
 5SS  CONST_36  N29  C11  C8   C14    0.00   0.0  0
 5SS  CONST_37  N29  C17  C10  C14    0.00   0.0  0
 5SS  CONST_38  O35  C18  C12  C16  180.00   0.0  0
 5SS  CONST_39  C28  C17  N29  C11  180.00   0.0  0
 5SS  CONST_40  C26  C15  C5   C2   180.00   0.0  0
 5SS  CONST_41  C26  C15  C6   C3   180.00   0.0  0
 5SS  CONST_42  O35  C18  C12  C9     0.00   0.0  0
 5SS  CONST_43  C28  C17  C10  C14  180.00   0.0  0
 5SS  CONST_44  O35  C18  N30  N31  180.00   0.0  0
 5SS  CONST_45  H20  C8   C14  C13    0.00   0.0  0
 5SS  CONST_46  H22  C10  C14  C13    0.00   0.0  0
 5SS  CONST_47  H19  C7   C4   C13  180.00   0.0  0
 5SS  CONST_48  H21  C9   C12  C18    0.00   0.0  0
 5SS  CONST_49  H31  N31  N30  C18  180.00   0.0  0
 5SS  CONST_50  H10  C11  N29  C17  180.00   0.0  0
 5SS  CONST_51  H16  C4   C7   C16  180.00   0.0  0
 5SS  CONST_52  H14  C2   C5   C15  180.00   0.0  0
 5SS  CONST_53  H15  C3   C6   C15  180.00   0.0  0
 5SS  CONST_54  H17  C5   C2   C1   180.00   0.0  0
 5SS  CONST_55  H18  C6   C3   C1   180.00   0.0  0
 5SS  CONST_56  H13  C1   C2   C5   180.00   0.0  0
 5SS  CONST_57  C28  N33  C19  C24  180.00   0.0  0
 5SS  CONST_58  H30  N33  C19  C24    0.00   0.0  0
 5SS  CONST_59  O34  C19  N33  C28    0.00   0.0  0
 5SS  Var_01    C25  C23  C21  C24   56.09  30.0  1
 5SS  Var_02    C25  C22  C20  C24  -55.65  30.0  1
 5SS  Var_03    C28  C26  C15  C5   -81.36  30.0  2
 5SS  Var_04    H27  N32  C27  C25   64.46  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
 5SS  chir_01  C24  C21  C19  C20  negativ
 5SS  chir_02  C25  C22  C27  C23  positiv
 5SS  chir_03  C28  N33  C26  C17  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
 5SS  plan-1  C13  0.020
 5SS  plan-1  C17  0.020
 5SS  plan-1  C11  0.020
 5SS  plan-1  C8   0.020
 5SS  plan-1  C10  0.020
 5SS  plan-1  C14  0.020
 5SS  plan-1  C28  0.020
 5SS  plan-1  N29  0.020
 5SS  plan-1  H10  0.020
 5SS  plan-1  H20  0.020
 5SS  plan-1  H22  0.020
 5SS  plan-2  C15  0.020
 5SS  plan-2  C1   0.020
 5SS  plan-2  C2   0.020
 5SS  plan-2  C3   0.020
 5SS  plan-2  C5   0.020
 5SS  plan-2  C6   0.020
 5SS  plan-2  C26  0.020
 5SS  plan-2  H13  0.020
 5SS  plan-2  H14  0.020
 5SS  plan-2  H15  0.020
 5SS  plan-2  H17  0.020
 5SS  plan-2  H18  0.020
 5SS  plan-3  C13  0.020
 5SS  plan-3  C18  0.020
 5SS  plan-3  C16  0.020
 5SS  plan-3  C12  0.020
 5SS  plan-3  C4   0.020
 5SS  plan-3  C7   0.020
 5SS  plan-3  C9   0.020
 5SS  plan-3  C14  0.020
 5SS  plan-3  N30  0.020
 5SS  plan-3  N31  0.020
 5SS  plan-3  O35  0.020
 5SS  plan-3  H16  0.020
 5SS  plan-3  H19  0.020
 5SS  plan-3  H21  0.020
 5SS  plan-3  H31  0.020
 5SS  plan-4  C19  0.020
 5SS  plan-4  C24  0.020
 5SS  plan-4  C28  0.020
 5SS  plan-4  N33  0.020
 5SS  plan-4  O34  0.020
 5SS  plan-4  H30  0.020

