# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Jul 29 12:14:50 2022
#   Inital geometry file: a 148 line input string
#   Ligand name: 1-[3-[3-(dimethylcarbamoyl)phenyl]phenyl]-5-[(1~{R},2~{R})-2-(1-methyl-1,2,3-triazol-4-yl)cyclopropyl]pyrazole-4-carboxylic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CN(C)C(=O)c1cccc(c1)c2cccc(c2)n3ncc(C(O)=O)c3[C@@H]4C[C@H]4c5cn(C)nn5
#
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
 5X9  5X9  "1-[3-[3-(dimethylcarbamoyl)phenyl]phenyl]-5-[(1~{R},2~{R})-2-(1-methyl-1,2,3-triazol-4-yl)cyclopropyl]pyrazole-4-carboxylic acid"  ligand  57  34  .  2022-09-22  2022-09-22
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_5X9
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
 5X9  C1   C  CH3    0  -0.520   8.9402  64.6484  28.3829
 5X9  C3   C  CH3    0  -0.512  10.5347  66.4115  28.8986
 5X9  C6   C  C      0  -0.064  11.5882  64.8995  31.0733
 5X9  C7   C  C1     0  -0.268  11.2823  65.6138  32.2260
 5X9  C8   C  C1     0  -0.228  12.3067  66.0685  33.0433
 5X9  C10  C  C      0   0.098  13.9495  65.0914  31.5660
 5X9  C11  C  C1     0  -0.321  12.9127  64.6335  30.7526
 5X9  C12  C  CR6    0   0.088  15.3578  64.8233  31.2103
 5X9  C13  C  CR16   0  -0.311  16.2998  64.5175  32.1921
 5X9  C14  C  CR16   0  -0.239  17.6214  64.2787  31.8472
 5X9  C15  C  CR16   0  -0.293  18.0245  64.3239  30.5221
 5X9  C16  C  CR6    0   0.359  17.0882  64.6230  29.5400
 5X9  N18  N  NR5    0  -0.464  17.4932  64.6745  28.1901
 5X9  C21  C  CR5    0  -0.397  17.6651  64.4709  26.0137
 5X9  C22  C  C      0   0.357  17.4607  64.1763  24.5546
 5X9  C25  C  CR5    0   0.462  16.8778  64.1366  27.1000
 5X9  C26  C  CH1    0  -0.313  15.6537  63.3191  27.1974
 5X9  C27  C  CH2    0  -0.473  15.5795  62.1724  28.1635
 5X9  C28  C  CH1    0  -0.315  15.6700  61.9025  26.6970
 5X9  N2   N  NT     0  -0.426  10.0250  65.0983  29.2289
 5X9  C4   C  C      0   0.486  10.4814  64.3305  30.2337
 5X9  O5   O  O      0  -0.479  10.0449  63.2180  30.4969
 5X9  C9   C  C1     0  -0.309  13.6293  65.8117  32.7173
 5X9  C17  C  CR16   0  -0.333  15.7697  64.8867  29.8809
 5X9  N19  N  N      0  -0.285  18.6290  65.3118  27.8771
 5X9  C20  C  CR15   0  -0.064  18.7387  65.1896  26.5733
 5X9  O23  O  OC    -1  -0.578  16.3493  63.7220  24.2158
 5X9  O24  O  O      0  -0.595  18.4298  64.4340  23.8125
 5X9  C29  C  CR5    0   0.167  14.5080  61.3648  25.9689
 5X9  C30  C  CR15   0  -0.063  14.2528  61.3780  24.6189
 5X9  N31  N  NR5    0  -0.243  13.0727  60.7506  24.4990
 5X9  C32  C  CH3    0  -0.516  12.3050  60.5099  23.2984
 5X9  N33  N  N      0  -0.113  12.6129  60.3780  25.6798
 5X9  N34  N  N      0  -0.325  13.4733  60.7392  26.5711
 5X9  H38  H  HCH3   0   0.259   8.6042  63.6609  28.6806
 5X9  H39  H  HCH3   0   0.242   8.0991  65.3412  28.4497
 5X9  H37  H  HCH3   0   0.242   9.2653  64.6106  27.3416
 5X9  H41  H  HCH3   0   0.267  11.3627  66.6961  29.5392
 5X9  H42  H  HCH3   0   0.244  10.8841  66.4278  27.8646
 5X9  H40  H  HCH3   0   0.243   9.7480  67.1613  29.0032
 5X9  H43  H  H      0   0.263  10.2510  65.8245  32.4806
 5X9  H44  H  H      0   0.261  12.0734  66.6354  33.9351
 5X9  H46  H  H      0   0.266  13.1416  64.0576  29.8630
 5X9  H47  H  HCR6   0   0.258  15.9980  64.4470  33.2293
 5X9  H48  H  HCR6   0   0.263  18.3421  64.0361  32.6168
 5X9  H49  H  HCR6   0   0.269  19.0516  64.1211  30.2514
 5X9  H35  H  HCH1   0   0.281  14.7240  63.8550  27.0312
 5X9  H52  H  HCH2   0   0.259  14.6340  62.0016  28.6614
 5X9  H53  H  HCH2   0   0.261  16.4475  61.9490  28.7707
 5X9  H36  H  HCH1   0   0.268  16.6317  61.5586  26.3337
 5X9  H45  H  H      0   0.258  14.4186  66.1938  33.3522
 5X9  H50  H  HCR6   0   0.276  15.0636  65.1700  29.1114
 5X9  H51  H  HCR5   0   0.252  19.5793  65.6295  26.0577
 5X9  H54  H  HCR5   0   0.295  14.8026  61.7818  23.7866
 5X9  H56  H  HCH3   0   0.271  11.5115  59.8072  23.5332
 5X9  H57  H  HCH3   0   0.266  11.8684  61.4366  22.9316
 5X9  H55  H  HCH3   0   0.267  12.9440  60.0849  22.5286

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
 5X9  C32  N31  single    1.445  0.020  1.445
 5X9  O24  C22  deloc     1.247  0.020  1.247
 5X9  O23  C22  deloc     1.247  0.020  1.247
 5X9  N31  C30  aromatic  1.342  0.020  1.342
 5X9  N31  N33  aromatic  1.321  0.020  1.321
 5X9  C22  C21  single    1.503  0.020  1.503
 5X9  C30  C29  aromatic  1.374  0.020  1.374
 5X9  N33  N34  aromatic  1.290  0.020  1.290
 5X9  C29  N34  aromatic  1.351  0.020  1.351
 5X9  C29  C28  single    1.473  0.020  1.473
 5X9  C21  C20  aromatic  1.408  0.020  1.408
 5X9  C21  C25  aromatic  1.383  0.020  1.383
 5X9  C28  C26  single    1.502  0.020  1.502
 5X9  C28  C27  single    1.494  0.020  1.494
 5X9  C20  N19  aromatic  1.314  0.020  1.314
 5X9  C25  C26  single    1.475  0.020  1.475
 5X9  C25  N18  aromatic  1.362  0.020  1.362
 5X9  C26  C27  single    1.501  0.020  1.501
 5X9  N19  N18  aromatic  1.339  0.020  1.339
 5X9  N18  C16  single    1.410  0.020  1.410
 5X9  C1   N2   single    1.447  0.020  1.447
 5X9  C3   N2   single    1.447  0.020  1.447
 5X9  N2   C4   single    1.344  0.020  1.344
 5X9  C16  C17  aromatic  1.387  0.020  1.387
 5X9  C16  C15  aromatic  1.389  0.020  1.389
 5X9  C17  C12  aromatic  1.393  0.020  1.393
 5X9  C4   O5   double    1.224  0.020  1.224
 5X9  C4   C6   single    1.501  0.020  1.501
 5X9  C15  C14  aromatic  1.386  0.020  1.386
 5X9  C11  C6   aromatic  1.388  0.020  1.388
 5X9  C11  C10  aromatic  1.395  0.020  1.395
 5X9  C6   C7   aromatic  1.390  0.020  1.390
 5X9  C12  C10  single    1.477  0.020  1.477
 5X9  C12  C13  aromatic  1.395  0.020  1.395
 5X9  C10  C9   aromatic  1.395  0.020  1.395
 5X9  C7   C8   aromatic  1.387  0.020  1.387
 5X9  C14  C13  aromatic  1.387  0.020  1.387
 5X9  C9   C8   aromatic  1.386  0.020  1.386
 5X9  C1   H38  single    0.970  0.020  1.090
 5X9  C1   H39  single    0.970  0.020  1.090
 5X9  C1   H37  single    0.970  0.020  1.090
 5X9  C3   H41  single    0.970  0.020  1.090
 5X9  C3   H42  single    0.970  0.020  1.090
 5X9  C3   H40  single    0.970  0.020  1.090
 5X9  C7   H43  single    0.930  0.020  1.080
 5X9  C8   H44  single    0.930  0.020  1.080
 5X9  C11  H46  single    0.930  0.020  1.080
 5X9  C13  H47  single    0.930  0.020  1.080
 5X9  C14  H48  single    0.930  0.020  1.080
 5X9  C15  H49  single    0.930  0.020  1.080
 5X9  C26  H35  single    0.970  0.020  1.090
 5X9  C27  H52  single    0.970  0.020  1.090
 5X9  C27  H53  single    0.970  0.020  1.090
 5X9  C28  H36  single    0.970  0.020  1.090
 5X9  C9   H45  single    0.930  0.020  1.080
 5X9  C17  H50  single    0.930  0.020  1.080
 5X9  C20  H51  single    0.930  0.020  1.080
 5X9  C30  H54  single    0.930  0.020  1.080
 5X9  C32  H56  single    0.970  0.020  1.090
 5X9  C32  H57  single    0.970  0.020  1.090
 5X9  C32  H55  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
 5X9  H37  C1   H39  108.05  3.000
 5X9  H37  C1   H38  108.82  3.000
 5X9  H39  C1   H38  108.80  3.000
 5X9  H37  C1   N2   110.19  3.000
 5X9  H39  C1   N2   110.15  3.000
 5X9  H38  C1   N2   110.78  3.000
 5X9  H40  C3   H42  108.12  3.000
 5X9  H40  C3   H41  108.26  3.000
 5X9  H42  C3   H41  108.13  3.000
 5X9  H40  C3   N2   110.34  3.000
 5X9  H42  C3   N2   110.03  3.000
 5X9  H41  C3   N2   111.85  3.000
 5X9  C4   C6   C11  120.10  3.000
 5X9  C11  C6   C7   119.99  3.000
 5X9  C4   C6   C7   119.75  3.000
 5X9  H43  C7   C8   120.06  3.000
 5X9  H43  C7   C6   120.30  3.000
 5X9  C8   C7   C6   119.64  3.000
 5X9  H44  C8   C9   119.78  3.000
 5X9  H44  C8   C7   119.87  3.000
 5X9  C9   C8   C7   120.35  3.000
 5X9  C9   C10  C12  120.75  3.000
 5X9  C9   C10  C11  118.68  3.000
 5X9  C12  C10  C11  120.57  3.000
 5X9  H46  C11  C10  119.72  3.000
 5X9  H46  C11  C6   119.52  3.000
 5X9  C10  C11  C6   120.76  3.000
 5X9  C17  C12  C13  118.82  3.000
 5X9  C13  C12  C10  120.95  3.000
 5X9  C17  C12  C10  120.23  3.000
 5X9  H47  C13  C14  119.53  3.000
 5X9  H47  C13  C12  120.03  3.000
 5X9  C14  C13  C12  120.43  3.000
 5X9  H48  C14  C15  119.59  3.000
 5X9  H48  C14  C13  119.77  3.000
 5X9  C15  C14  C13  120.63  3.000
 5X9  H49  C15  C16  120.23  3.000
 5X9  H49  C15  C14  120.63  3.000
 5X9  C16  C15  C14  119.14  3.000
 5X9  C17  C16  N18  120.08  3.000
 5X9  C17  C16  C15  120.51  3.000
 5X9  N18  C16  C15  119.40  3.000
 5X9  N19  N18  C25  112.57  3.000
 5X9  N19  N18  C16  118.99  3.000
 5X9  C25  N18  C16  128.44  3.000
 5X9  C20  C21  C25  104.20  3.000
 5X9  C25  C21  C22  129.65  3.000
 5X9  C20  C21  C22  126.14  3.000
 5X9  O24  C22  O23  127.28  3.000
 5X9  O23  C22  C21  117.15  3.000
 5X9  O24  C22  C21  115.56  3.000
 5X9  C26  C25  C21  131.17  3.000
 5X9  C26  C25  N18  122.74  3.000
 5X9  C21  C25  N18  106.02  3.000
 5X9  H35  C26  C28  115.06  3.000
 5X9  H35  C26  C27  115.66  3.000
 5X9  C28  C26  C27   59.65  3.000
 5X9  H35  C26  C25  115.27  3.000
 5X9  C27  C26  C25  120.45  3.000
 5X9  C28  C26  C25  119.44  3.000
 5X9  H53  C27  H52  114.20  3.000
 5X9  H53  C27  C28  117.69  3.000
 5X9  H52  C27  C28  118.43  3.000
 5X9  H53  C27  C26  118.61  3.000
 5X9  H52  C27  C26  117.38  3.000
 5X9  C28  C27  C26   60.21  3.000
 5X9  H36  C28  C29  114.74  3.000
 5X9  H36  C28  C27  116.11  3.000
 5X9  C29  C28  C27  120.22  3.000
 5X9  H36  C28  C26  114.86  3.000
 5X9  C27  C28  C26   60.14  3.000
 5X9  C29  C28  C26  120.02  3.000
 5X9  C4   N2   C3   124.70  3.000
 5X9  C4   N2   C1   120.92  3.000
 5X9  C3   N2   C1   114.38  3.000
 5X9  O5   C4   N2   123.97  3.000
 5X9  O5   C4   C6   119.17  3.000
 5X9  N2   C4   C6   116.86  3.000
 5X9  H45  C9   C10  119.92  3.000
 5X9  H45  C9   C8   119.49  3.000
 5X9  C10  C9   C8   120.58  3.000
 5X9  H50  C17  C16  119.69  3.000
 5X9  H50  C17  C12  119.84  3.000
 5X9  C16  C17  C12  120.45  3.000
 5X9  C20  N19  N18  104.98  3.000
 5X9  H51  C20  N19  120.06  3.000
 5X9  H51  C20  C21  127.72  3.000
 5X9  N19  C20  C21  112.22  3.000
 5X9  N34  C29  C30  107.47  3.000
 5X9  N34  C29  C28  123.58  3.000
 5X9  C30  C29  C28  128.95  3.000
 5X9  H54  C30  N31  123.76  3.000
 5X9  H54  C30  C29  131.96  3.000
 5X9  N31  C30  C29  104.28  3.000
 5X9  N33  N31  C32  120.71  3.000
 5X9  N33  N31  C30  110.99  3.000
 5X9  C32  N31  C30  128.26  3.000
 5X9  H55  C32  H57  109.28  3.000
 5X9  H55  C32  H56  109.26  3.000
 5X9  H57  C32  H56  109.32  3.000
 5X9  H55  C32  N31  109.95  3.000
 5X9  H57  C32  N31  110.57  3.000
 5X9  H56  C32  N31  108.44  3.000
 5X9  N34  N33  N31  107.84  3.000
 5X9  N33  N34  C29  109.42  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
 5X9  CONST_01  C12  C10  C11  C6    180.00   0.0  0
 5X9  CONST_02  C9   C10  C11  C6      0.00   0.0  0
 5X9  CONST_03  C9   C8   C7   C6      0.00   0.0  0
 5X9  CONST_04  C10  C11  C6   C7      0.00   0.0  0
 5X9  CONST_05  C10  C9   C8   C7      0.00   0.0  0
 5X9  CONST_06  C11  C6   C7   C8      0.00   0.0  0
 5X9  CONST_07  C11  C10  C9   C8      0.00   0.0  0
 5X9  CONST_08  C12  C10  C9   C8    180.00   0.0  0
 5X9  CONST_09  C16  C17  C12  C10   180.00   0.0  0
 5X9  CONST_10  C14  C13  C12  C10   180.00   0.0  0
 5X9  CONST_13  N18  C16  C17  C12   180.00   0.0  0
 5X9  CONST_14  C15  C16  C17  C12     0.00   0.0  0
 5X9  CONST_15  C15  C14  C13  C12     0.00   0.0  0
 5X9  CONST_16  C16  C17  C12  C13     0.00   0.0  0
 5X9  CONST_18  C16  C15  C14  C13     0.00   0.0  0
 5X9  CONST_19  N18  C16  C15  C14   180.00   0.0  0
 5X9  CONST_20  C17  C16  C15  C14     0.00   0.0  0
 5X9  CONST_21  C17  C12  C13  C14     0.00   0.0  0
 5X9  CONST_24  C21  C25  N18  C16   180.00   0.0  0
 5X9  CONST_25  C20  N19  N18  C16   180.00   0.0  0
 5X9  CONST_26  C20  C21  C25  N18     0.00   0.0  0
 5X9  CONST_27  C21  C20  N19  N18     0.00   0.0  0
 5X9  CONST_28  N19  N18  C25  C21     0.00   0.0  0
 5X9  CONST_29  N19  C20  C21  C25     0.00   0.0  0
 5X9  CONST_31  C20  N19  N18  C25     0.00   0.0  0
 5X9  CONST_35  N33  N31  C30  C29     0.00   0.0  0
 5X9  CONST_36  N31  N33  N34  C29     0.00   0.0  0
 5X9  CONST_37  N34  N33  N31  C30     0.00   0.0  0
 5X9  CONST_38  N33  N34  C29  C30     0.00   0.0  0
 5X9  CONST_39  N34  C29  C30  N31     0.00   0.0  0
 5X9  CONST_40  C26  C25  N18  C16     0.00   0.0  0
 5X9  CONST_42  C20  C21  C25  C26   180.00   0.0  0
 5X9  CONST_43  N19  N18  C25  C26   180.00   0.0  0
 5X9  CONST_45  N31  C30  C29  C28   180.00   0.0  0
 5X9  CONST_46  N33  N34  C29  C28   180.00   0.0  0
 5X9  CONST_47  C4   C6   C7   C8    180.00   0.0  0
 5X9  CONST_48  C4   C6   C11  C10   180.00   0.0  0
 5X9  CONST_49  C22  C21  C25  N18   180.00   0.0  0
 5X9  CONST_50  N19  C20  C21  C22   180.00   0.0  0
 5X9  CONST_51  C26  C25  C21  C22     0.00   0.0  0
 5X9  CONST_52  C32  N31  C30  C29   180.00   0.0  0
 5X9  CONST_53  N34  N33  N31  C32   180.00   0.0  0
 5X9  CONST_54  H44  C8   C7   C6    180.00   0.0  0
 5X9  CONST_55  H46  C11  C6   C7    180.00   0.0  0
 5X9  CONST_56  H45  C9   C8   C7    180.00   0.0  0
 5X9  CONST_57  H50  C17  C12  C10     0.00   0.0  0
 5X9  CONST_58  H47  C13  C12  C10     0.00   0.0  0
 5X9  CONST_59  H44  C8   C9   C10   180.00   0.0  0
 5X9  CONST_60  H43  C7   C6   C11   180.00   0.0  0
 5X9  CONST_61  H45  C9   C10  C11   180.00   0.0  0
 5X9  CONST_62  H46  C11  C10  C12     0.00   0.0  0
 5X9  CONST_63  H45  C9   C10  C12     0.00   0.0  0
 5X9  CONST_64  H48  C14  C13  C12   180.00   0.0  0
 5X9  CONST_65  H50  C17  C12  C13   180.00   0.0  0
 5X9  CONST_66  H49  C15  C14  C13   180.00   0.0  0
 5X9  CONST_67  H50  C17  C16  C15   180.00   0.0  0
 5X9  CONST_68  H47  C13  C14  C15   180.00   0.0  0
 5X9  CONST_69  H48  C14  C15  C16   180.00   0.0  0
 5X9  CONST_70  H51  C20  N19  N18   180.00   0.0  0
 5X9  CONST_71  H50  C17  C16  N18     0.00   0.0  0
 5X9  CONST_72  H49  C15  C16  N18     0.00   0.0  0
 5X9  CONST_73  H51  C20  C21  C25   180.00   0.0  0
 5X9  CONST_74  H54  C30  C29  C28     0.00   0.0  0
 5X9  CONST_75  H46  C11  C10  C9    180.00   0.0  0
 5X9  CONST_76  H43  C7   C8   C9    180.00   0.0  0
 5X9  CONST_77  H49  C15  C16  C17   180.00   0.0  0
 5X9  CONST_78  H47  C13  C12  C17   180.00   0.0  0
 5X9  CONST_79  H54  C30  N31  N33   180.00   0.0  0
 5X9  CONST_80  H54  C30  C29  N34   180.00   0.0  0
 5X9  CONST_81  C6   C4   N2   C1    180.00   0.0  0
 5X9  CONST_82  C6   C4   N2   C3      0.00   0.0  0
 5X9  CONST_83  O5   C4   N2   C1      0.00   0.0  0
 5X9  CONST_84  O5   C4   N2   C3    180.00   0.0  0
 5X9  Var_01    C28  C26  C25  N18  -120.16  30.0  2
 5X9  Var_02    C27  C26  C25  N18   -50.11  30.0  2
 5X9  Var_03    C28  C26  C25  C21    56.32  30.0  2
 5X9  Var_04    C27  C26  C25  C21   126.37  30.0  2
 5X9  Var_05    C30  C29  C28  C26    90.14  30.0  2
 5X9  Var_06    N34  C29  C28  C26   -90.26  30.0  2
 5X9  Var_07    C30  C29  C28  C27   160.94  30.0  2
 5X9  Var_08    N34  C29  C28  C27   -19.46  30.0  2
 5X9  Var_09    H35  C26  C25  N18    96.30  30.0  2
 5X9  Var_10    H35  C26  C25  C21   -87.22  30.0  2
 5X9  Var_11    H36  C28  C26  C25     3.07  30.0  1
 5X9  Var_12    H52  C27  C26  C25   142.80  30.0  1
 5X9  Var_13    H53  C27  C26  C25    -1.13  30.0  1
 5X9  Var_14    H52  C27  C28  C26   107.02  30.0  1
 5X9  Var_15    H53  C27  C28  C26  -108.83  30.0  1
 5X9  Var_16    H36  C28  C27  C26   104.98  30.0  1
 5X9  Var_17    H35  C26  C28  C27  -106.27  30.0  1
 5X9  Var_18    H35  C26  C28  C29     3.52  30.0  1
 5X9  Var_19    H52  C27  C28  C29    -2.44  30.0  1
 5X9  Var_20    H53  C27  C28  C29   141.71  30.0  1
 5X9  Var_21    H36  C28  C29  C30   -53.06  30.0  2
 5X9  Var_22    H36  C28  C29  N34   126.54  30.0  2
 5X9  Var_23    N2   C4   C6   C7     92.03  30.0  2
 5X9  Var_24    O5   C4   C6   C7    -87.62  30.0  2
 5X9  Var_25    N2   C4   C6   C11   -92.53  30.0  2
 5X9  Var_26    O5   C4   C6   C11    87.83  30.0  2
 5X9  Var_27    O24  C22  C21  C25  -170.15  30.0  2
 5X9  Var_28    O23  C22  C21  C25    10.73  30.0  2
 5X9  Var_29    O24  C22  C21  C20    10.69  30.0  2
 5X9  Var_30    O23  C22  C21  C20  -168.44  30.0  2
 5X9  Var_31    H56  C32  N31  C30   168.61  30.0  2
 5X9  Var_32    H57  C32  N31  C30   -71.54  30.0  2
 5X9  Var_33    H55  C32  N31  C30    49.21  30.0  2
 5X9  Var_34    H56  C32  N31  N33   -13.80  30.0  2
 5X9  Var_35    H57  C32  N31  N33   106.04  30.0  2
 5X9  Var_36    H55  C32  N31  N33  -133.20  30.0  2
 5X9  Var_37    H41  C3   N2   C1   -178.43  30.0  3
 5X9  Var_38    H42  C3   N2   C1    -58.24  30.0  3
 5X9  Var_39    H40  C3   N2   C1     60.99  30.0  3
 5X9  Var_40    H38  C1   N2   C3    179.98  30.0  3
 5X9  Var_41    H39  C1   N2   C3    -59.60  30.0  3
 5X9  Var_42    H37  C1   N2   C3     59.51  30.0  3
 5X9  Var_43    H38  C1   N2   C4     -0.55  30.0  3
 5X9  Var_44    H39  C1   N2   C4    119.88  30.0  3
 5X9  Var_45    H37  C1   N2   C4   -121.01  30.0  3
 5X9  Var_46    H41  C3   N2   C4      2.12  30.0  3
 5X9  Var_47    H42  C3   N2   C4    122.31  30.0  3
 5X9  Var_48    H40  C3   N2   C4   -118.46  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
 5X9  chir_01  C26  C28  C25  C27  both
 5X9  chir_02  C28  C29  C26  C27  both

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
 5X9  plan-1  C16  0.020
 5X9  plan-1  N18  0.020
 5X9  plan-1  C21  0.020
 5X9  plan-1  C22  0.020
 5X9  plan-1  C25  0.020
 5X9  plan-1  C26  0.020
 5X9  plan-1  N19  0.020
 5X9  plan-1  C20  0.020
 5X9  plan-1  H51  0.020
 5X9  plan-2  C28  0.020
 5X9  plan-2  C29  0.020
 5X9  plan-2  C30  0.020
 5X9  plan-2  N31  0.020
 5X9  plan-2  C32  0.020
 5X9  plan-2  N33  0.020
 5X9  plan-2  N34  0.020
 5X9  plan-2  H54  0.020
 5X9  plan-3  C6   0.020
 5X9  plan-3  C7   0.020
 5X9  plan-3  C8   0.020
 5X9  plan-3  C10  0.020
 5X9  plan-3  C11  0.020
 5X9  plan-3  C12  0.020
 5X9  plan-3  C4   0.020
 5X9  plan-3  C9   0.020
 5X9  plan-3  H43  0.020
 5X9  plan-3  H44  0.020
 5X9  plan-3  H46  0.020
 5X9  plan-3  H45  0.020
 5X9  plan-4  C10  0.020
 5X9  plan-4  C12  0.020
 5X9  plan-4  C13  0.020
 5X9  plan-4  C14  0.020
 5X9  plan-4  C15  0.020
 5X9  plan-4  C16  0.020
 5X9  plan-4  N18  0.020
 5X9  plan-4  C17  0.020
 5X9  plan-4  H47  0.020
 5X9  plan-4  H48  0.020
 5X9  plan-4  H49  0.020
 5X9  plan-4  H50  0.020
 5X9  plan-5  C1   0.020
 5X9  plan-5  C3   0.020
 5X9  plan-5  C6   0.020
 5X9  plan-5  N2   0.020
 5X9  plan-5  C4   0.020
 5X9  plan-5  O5   0.020
 5X9  plan-6  C21  0.020
 5X9  plan-6  C22  0.020
 5X9  plan-6  O23  0.020
 5X9  plan-6  O24  0.020

