# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Aug  2 08:29:08 2022
#   Inital geometry file: a 141 line input string
#   Ligand name: 4-(6-azanyl-2-pyridin-4-yl-purin-9-yl)-~{N}-(3-methoxyphenyl)cyclohexane-1-carboxamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COc1cccc(NC(=O)[C@@H]2CC[C@@H](CC2)n3cnc4c(N)nc(nc34)c5ccncc5)c1
#
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
 U6H  U6H  "4-(6-azanyl-2-pyridin-4-yl-purin-9-yl)-~{N}-(3-methoxyphenyl)cyclohexane-1-carboxamide"
  ligand  58  33  .  2022-08-11  2022-08-11
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_U6H
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
 U6H  C27  C  CH3   0  -0.435  -12.6404  28.7913  48.0456
 U6H  O26  O  O2    0  -0.470  -11.7251  29.2948  48.9974
 U6H  C24  C  CR6   0   0.399  -10.4330  28.9309  48.9017
 U6H  C25  C  CR16  0  -0.451   -9.5739  29.4939  49.8420
 U6H  C23  C  CR16  0  -0.394   -9.9307  28.0545  47.9423
 U6H  C22  C  CR16  0  -0.234   -8.5728  27.7653  47.9551
 U6H  C21  C  CR16  0  -0.349   -7.7033  28.3169  48.8809
 U6H  C20  C  CR6   0   0.398   -8.2137  29.1969  49.8406
 U6H  N19  N  NH1   0  -0.748   -7.4441  29.8021  50.8387
 U6H  C17  C  C     0   0.568   -6.0908  29.9143  50.9352
 U6H  O18  O  O     0  -0.455   -5.3223  29.4641  50.1051
 U6H  C14  C  CH1   0  -0.416   -5.6368  30.6703  52.1777
 U6H  C15  C  CH2   0  -0.434   -4.1568  31.0492  52.1325
 U6H  C16  C  CH2   0  -0.441   -3.2066  29.8731  52.3474
 U6H  C13  C  CH2   0  -0.446   -5.9349  29.8807  53.4622
 U6H  C12  C  CH2   0  -0.446   -5.0309  28.6638  53.6135
 U6H  C11  C  CH1   0  -0.078   -3.5691  29.0988  53.6104
 U6H  N7   N  NR5   0  -0.523   -2.6714  27.9681  53.8131
 U6H  C6   C  CR56  0   0.515   -2.5092  26.8652  53.0255
 U6H  N3   N  N     0  -0.479   -3.1364  26.5482  51.8956
 U6H  C8   C  CR15  0   0.104   -1.7972  27.8189  54.8488
 U6H  N9   N  N     0  -0.451   -1.0939  26.7235  54.7955
 U6H  C5   C  CR56  0  -0.012   -1.5281  26.1095  53.6540
 U6H  C4   C  CR6   0   0.466   -1.1754  24.9004  53.0247
 U6H  N10  N  NH2   0  -0.823   -0.2550  24.0724  53.5215
 U6H  N1   N  N     0  -0.501   -1.8008  24.5790  51.8916
 U6H  C2   C  CR6   0   0.390   -2.7290  25.3958  51.3908
 U6H  C28  C  CR6   0   0.096   -3.3711  24.9576  50.1276
 U6H  C29  C  CR16  0  -0.353   -3.0178  23.7589  49.5145
 U6H  C30  C  CR16  0  -0.060   -3.6486  23.3949  48.3354
 U6H  N31  N  N     0  -0.401   -4.5853  24.1265  47.7431
 U6H  C32  C  CR16  0  -0.067   -4.9205  25.2703  48.3301
 U6H  C33  C  CR16  0  -0.370   -4.3521  25.7277  49.5079
 U6H  H1   H  HCH3  0   0.258  -13.6101  29.2151  48.2953
 U6H  H2   H  HCH3  0   0.228  -12.3776  29.0901  47.0275
 U6H  H3   H  HCH3  0   0.227  -12.7142  27.7013  48.0839
 U6H  H4   H  HCR6  0   0.271   -9.9804  30.1773  50.5795
 U6H  H5   H  HCR6  0   0.275  -10.5660  27.5974  47.1966
 U6H  H6   H  HCR6  0   0.259   -8.1775  27.0803  47.2157
 U6H  H7   H  HCR6  0   0.284   -6.6577  28.0623  48.8501
 U6H  H8   H  HNH1  0   0.418   -7.9793  30.2908  51.5415
 U6H  H9   H  HCH1  0   0.286   -6.2239  31.5950  52.2147
 U6H  H10  H  HCH2  0   0.247   -3.9148  31.5478  51.1928
 U6H  H11  H  HCH2  0   0.239   -3.9893  31.7885  52.9214
 U6H  H12  H  HCH2  0   0.247   -3.2329  29.2084  51.4857
 U6H  H13  H  HCH2  0   0.243   -2.1834  30.2456  52.4352
 U6H  H14  H  HCH2  0   0.246   -5.7781  30.5535  54.3103
 U6H  H15  H  HCH2  0   0.253   -6.9813  29.5741  53.5093
 U6H  H16  H  HCH2  0   0.253   -5.2588  28.1528  54.5514
 U6H  H17  H  HCH2  0   0.244   -5.2124  27.9477  52.8081
 U6H  H18  H  HCH1  0   0.261   -3.4114  29.7518  54.4743
 U6H  H19  H  HCR5  0   0.292   -1.7245  28.5668  55.6255
 U6H  H20  H  HNH2  0   0.402    0.0072  23.2428  53.0174
 U6H  H21  H  HNH2  0   0.411    0.2686  24.3153  54.3442
 U6H  H22  H  HCR6  0   0.263   -2.2629  23.1178  49.9463
 U6H  H23  H  HCR6  0   0.262   -3.3807  22.4639  47.8479
 U6H  H24  H  HCR6  0   0.268   -5.6863  25.8613  47.8389
 U6H  H25  H  HCR6  0   0.265   -4.6686  26.6710  49.9295

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
 U6H  N31  C32  aromatic  1.329  0.020  1.329
 U6H  N31  C30  aromatic  1.328  0.020  1.328
 U6H  C23  C22  aromatic  1.388  0.020  1.388
 U6H  C23  C24  aromatic  1.393  0.020  1.393
 U6H  C27  O26  single    1.413  0.020  1.413
 U6H  C32  C33  aromatic  1.385  0.020  1.385
 U6H  C22  C21  aromatic  1.385  0.020  1.385
 U6H  C30  C29  aromatic  1.386  0.020  1.386
 U6H  O26  C24  single    1.346  0.020  1.346
 U6H  C24  C25  aromatic  1.393  0.020  1.393
 U6H  C21  C20  aromatic  1.399  0.020  1.399
 U6H  C33  C28  aromatic  1.393  0.020  1.393
 U6H  C29  C28  aromatic  1.392  0.020  1.392
 U6H  C25  C20  aromatic  1.392  0.020  1.392
 U6H  C20  N19  single    1.398  0.020  1.398
 U6H  C28  C2   single    1.483  0.020  1.483
 U6H  O18  C17  double    1.218  0.020  1.218
 U6H  N19  C17  single    1.361  0.020  1.361
 U6H  C17  C14  single    1.524  0.020  1.524
 U6H  C2   N1   aromatic  1.334  0.020  1.334
 U6H  C2   N3   aromatic  1.322  0.020  1.322
 U6H  N1   C4   aromatic  1.334  0.020  1.334
 U6H  N3   C6   aromatic  1.331  0.020  1.331
 U6H  C15  C14  single    1.528  0.020  1.528
 U6H  C15  C16  single    1.527  0.020  1.527
 U6H  C14  C13  single    1.537  0.020  1.537
 U6H  C16  C11  single    1.525  0.020  1.525
 U6H  C4   N10  single    1.334  0.020  1.334
 U6H  C4   C5   aromatic  1.408  0.020  1.408
 U6H  C6   C5   aromatic  1.389  0.020  1.389
 U6H  C6   N7   aromatic  1.365  0.020  1.365
 U6H  C13  C12  single    1.524  0.020  1.524
 U6H  C5   N9   aromatic  1.367  0.020  1.367
 U6H  C11  C12  single    1.525  0.020  1.525
 U6H  C11  N7   single    1.458  0.020  1.458
 U6H  N7   C8   aromatic  1.364  0.020  1.364
 U6H  N9   C8   aromatic  1.303  0.020  1.303
 U6H  C27  H1   single    0.970  0.020  1.090
 U6H  C27  H2   single    0.970  0.020  1.090
 U6H  C27  H3   single    0.970  0.020  1.090
 U6H  C25  H4   single    0.930  0.020  1.080
 U6H  C23  H5   single    0.930  0.020  1.080
 U6H  C22  H6   single    0.930  0.020  1.080
 U6H  C21  H7   single    0.930  0.020  1.080
 U6H  N19  H8   single    0.860  0.020  1.020
 U6H  C14  H9   single    0.970  0.020  1.090
 U6H  C15  H10  single    0.970  0.020  1.090
 U6H  C15  H11  single    0.970  0.020  1.090
 U6H  C16  H12  single    0.970  0.020  1.090
 U6H  C16  H13  single    0.970  0.020  1.090
 U6H  C13  H14  single    0.970  0.020  1.090
 U6H  C13  H15  single    0.970  0.020  1.090
 U6H  C12  H16  single    0.970  0.020  1.090
 U6H  C12  H17  single    0.970  0.020  1.090
 U6H  C11  H18  single    0.970  0.020  1.090
 U6H  C8   H19  single    0.930  0.020  1.080
 U6H  N10  H20  single    0.860  0.020  1.020
 U6H  N10  H21  single    0.860  0.020  1.020
 U6H  C29  H22  single    0.930  0.020  1.080
 U6H  C30  H23  single    0.930  0.020  1.080
 U6H  C32  H24  single    0.930  0.020  1.080
 U6H  C33  H25  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
 U6H  H3   C27  H2   108.75  3.000
 U6H  H3   C27  H1   108.69  3.000
 U6H  H2   C27  H1   108.77  3.000
 U6H  H3   C27  O26  112.04  3.000
 U6H  H2   C27  O26  111.98  3.000
 U6H  H1   C27  O26  106.50  3.000
 U6H  C24  O26  C27  118.53  3.000
 U6H  C23  C24  C25  119.80  3.000
 U6H  C25  C24  O26  115.78  3.000
 U6H  C23  C24  O26  124.42  3.000
 U6H  H4   C25  C20  120.09  3.000
 U6H  H4   C25  C24  118.86  3.000
 U6H  C20  C25  C24  121.05  3.000
 U6H  H5   C23  C22  119.54  3.000
 U6H  H5   C23  C24  121.95  3.000
 U6H  C22  C23  C24  118.51  3.000
 U6H  H6   C22  C21  118.64  3.000
 U6H  H6   C22  C23  118.86  3.000
 U6H  C21  C22  C23  122.50  3.000
 U6H  H7   C21  C20  121.52  3.000
 U6H  H7   C21  C22  119.77  3.000
 U6H  C20  C21  C22  118.71  3.000
 U6H  N19  C20  C21  124.15  3.000
 U6H  N19  C20  C25  116.41  3.000
 U6H  C21  C20  C25  119.43  3.000
 U6H  H8   N19  C17  115.96  3.000
 U6H  H8   N19  C20  114.50  3.000
 U6H  C17  N19  C20  129.31  3.000
 U6H  C14  C17  O18  123.46  3.000
 U6H  C14  C17  N19  113.26  3.000
 U6H  O18  C17  N19  123.27  3.000
 U6H  H9   C14  C13  107.54  3.000
 U6H  H9   C14  C15  108.09  3.000
 U6H  C13  C14  C15  109.87  3.000
 U6H  H9   C14  C17  106.65  3.000
 U6H  C13  C14  C17  111.64  3.000
 U6H  C15  C14  C17  112.80  3.000
 U6H  H11  C15  H10  106.16  3.000
 U6H  H11  C15  C16  108.89  3.000
 U6H  H10  C15  C16  109.58  3.000
 U6H  H11  C15  C14  107.13  3.000
 U6H  H10  C15  C14  110.71  3.000
 U6H  C16  C15  C14  114.04  3.000
 U6H  H13  C16  H12  107.12  3.000
 U6H  H13  C16  C11  109.22  3.000
 U6H  H12  C16  C11  109.86  3.000
 U6H  H13  C16  C15  109.36  3.000
 U6H  H12  C16  C15  110.12  3.000
 U6H  C11  C16  C15  111.08  3.000
 U6H  H15  C13  H14  106.06  3.000
 U6H  H15  C13  C12  109.89  3.000
 U6H  H14  C13  C12  109.22  3.000
 U6H  H15  C13  C14  111.49  3.000
 U6H  H14  C13  C14  107.71  3.000
 U6H  C12  C13  C14  112.23  3.000
 U6H  H17  C12  H16  106.96  3.000
 U6H  H17  C12  C11  110.16  3.000
 U6H  H16  C12  C11  109.59  3.000
 U6H  H17  C12  C13  110.59  3.000
 U6H  H16  C12  C13  109.58  3.000
 U6H  C11  C12  C13  109.92  3.000
 U6H  H18  C11  N7   105.33  3.000
 U6H  H18  C11  C12  107.87  3.000
 U6H  N7   C11  C12  111.63  3.000
 U6H  H18  C11  C16  108.45  3.000
 U6H  N7   C11  C16  111.25  3.000
 U6H  C12  C11  C16  111.98  3.000
 U6H  C8   N7   C6   105.89  3.000
 U6H  C8   N7   C11  125.82  3.000
 U6H  C6   N7   C11  128.29  3.000
 U6H  C5   C6   N3   125.99  3.000
 U6H  C5   C6   N7   105.22  3.000
 U6H  N3   C6   N7   128.79  3.000
 U6H  C2   N3   C6   112.74  3.000
 U6H  H19  C8   N9   125.10  3.000
 U6H  H19  C8   N7   120.89  3.000
 U6H  N9   C8   N7   114.02  3.000
 U6H  C5   N9   C8   103.91  3.000
 U6H  C4   C5   N9   132.80  3.000
 U6H  N9   C5   C6   110.97  3.000
 U6H  C4   C5   C6   116.23  3.000
 U6H  N1   C4   N10  119.37  3.000
 U6H  N10  C4   C5   122.64  3.000
 U6H  N1   C4   C5   117.99  3.000
 U6H  H21  N10  H20  118.29  3.000
 U6H  H21  N10  C4   120.96  3.000
 U6H  H20  N10  C4   120.35  3.000
 U6H  C2   N1   C4   119.85  3.000
 U6H  C28  C2   N1   116.11  3.000
 U6H  N1   C2   N3   127.20  3.000
 U6H  C28  C2   N3   116.69  3.000
 U6H  C33  C28  C29  117.32  3.000
 U6H  C29  C28  C2   121.31  3.000
 U6H  C33  C28  C2   121.37  3.000
 U6H  H22  C29  C30  120.15  3.000
 U6H  H22  C29  C28  120.81  3.000
 U6H  C30  C29  C28  119.04  3.000
 U6H  H23  C30  N31  116.53  3.000
 U6H  H23  C30  C29  119.70  3.000
 U6H  N31  C30  C29  123.77  3.000
 U6H  C32  N31  C30  117.08  3.000
 U6H  H24  C32  C33  119.65  3.000
 U6H  H24  C32  N31  116.55  3.000
 U6H  C33  C32  N31  123.81  3.000
 U6H  H25  C33  C32  119.98  3.000
 U6H  H25  C33  C28  121.02  3.000
 U6H  C32  C33  C28  118.99  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
 U6H  CONST_01  C21  C22  C23  C24     0.00   0.0  0
 U6H  CONST_02  C21  C20  C25  C24     0.00   0.0  0
 U6H  CONST_03  C22  C23  C24  C25     0.00   0.0  0
 U6H  CONST_04  C22  C21  C20  C25     0.00   0.0  0
 U6H  CONST_05  C20  C21  C22  C23     0.00   0.0  0
 U6H  CONST_06  C20  C25  C24  C23     0.00   0.0  0
 U6H  CONST_07  C2   N3   C6   N7    180.00   0.0  0
 U6H  CONST_08  C4   C5   C6   N7    180.00   0.0  0
 U6H  CONST_09  N9   C5   C6   N7      0.00   0.0  0
 U6H  CONST_10  C5   N9   C8   N7      0.00   0.0  0
 U6H  CONST_11  C28  C2   N3   C6    180.00   0.0  0
 U6H  CONST_12  N1   C2   N3   C6      0.00   0.0  0
 U6H  CONST_13  N1   C4   C5   C6      0.00   0.0  0
 U6H  CONST_14  C8   N9   C5   C6      0.00   0.0  0
 U6H  CONST_15  N9   C8   N7   C6      0.00   0.0  0
 U6H  CONST_16  C33  C28  C2   N3      0.00   0.0  0
 U6H  CONST_17  C29  C28  C2   N3    180.00   0.0  0
 U6H  CONST_18  C4   N1   C2   N3      0.00   0.0  0
 U6H  CONST_19  C4   C5   C6   N3      0.00   0.0  0
 U6H  CONST_20  N9   C5   C6   N3    180.00   0.0  0
 U6H  CONST_21  C8   N7   C6   N3    180.00   0.0  0
 U6H  CONST_22  C5   C6   N7   C8      0.00   0.0  0
 U6H  CONST_23  C4   C5   N9   C8    180.00   0.0  0
 U6H  CONST_24  N1   C4   C5   N9    180.00   0.0  0
 U6H  CONST_25  C2   N1   C4   C5      0.00   0.0  0
 U6H  CONST_26  C2   N3   C6   C5      0.00   0.0  0
 U6H  CONST_27  C28  C2   N1   C4    180.00   0.0  0
 U6H  CONST_28  C33  C28  C2   N1    180.00   0.0  0
 U6H  CONST_29  C29  C28  C2   N1      0.00   0.0  0
 U6H  CONST_30  C32  C33  C28  C2    180.00   0.0  0
 U6H  CONST_31  C30  C29  C28  C2    180.00   0.0  0
 U6H  CONST_32  N31  C32  C33  C28     0.00   0.0  0
 U6H  CONST_33  N31  C30  C29  C28     0.00   0.0  0
 U6H  CONST_34  C32  N31  C30  C29     0.00   0.0  0
 U6H  CONST_35  C32  C33  C28  C29     0.00   0.0  0
 U6H  CONST_36  C33  C32  N31  C30     0.00   0.0  0
 U6H  CONST_37  C33  C28  C29  C30     0.00   0.0  0
 U6H  CONST_38  N3   C6   N7   C11     0.00   0.0  0
 U6H  CONST_39  C5   C6   N7   C11   180.00   0.0  0
 U6H  CONST_40  N9   C8   N7   C11   180.00   0.0  0
 U6H  CONST_41  C22  C23  C24  O26   180.00   0.0  0
 U6H  CONST_42  C20  C25  C24  O26   180.00   0.0  0
 U6H  CONST_43  N19  C20  C25  C24   180.00   0.0  0
 U6H  CONST_44  N19  C20  C21  C22   180.00   0.0  0
 U6H  CONST_45  N10  C4   C5   C6    180.00   0.0  0
 U6H  CONST_46  N10  C4   C5   N9      0.00   0.0  0
 U6H  CONST_47  C2   N1   C4   N10   180.00   0.0  0
 U6H  CONST_48  H6   C22  C23  C24   180.00   0.0  0
 U6H  CONST_49  H5   C23  C24  C25   180.00   0.0  0
 U6H  CONST_50  H7   C21  C20  C25   180.00   0.0  0
 U6H  CONST_51  H7   C21  C22  C23   180.00   0.0  0
 U6H  CONST_52  H4   C25  C24  C23   180.00   0.0  0
 U6H  CONST_53  H5   C23  C22  C21   180.00   0.0  0
 U6H  CONST_54  H4   C25  C20  C21   180.00   0.0  0
 U6H  CONST_55  H6   C22  C21  C20   180.00   0.0  0
 U6H  CONST_56  H19  C8   N7   C11     0.00   0.0  0
 U6H  CONST_57  H19  C8   N7   C6    180.00   0.0  0
 U6H  CONST_58  H19  C8   N9   C5    180.00   0.0  0
 U6H  CONST_59  H25  C33  C28  C2      0.00   0.0  0
 U6H  CONST_60  H22  C29  C28  C2      0.00   0.0  0
 U6H  CONST_61  H24  C32  C33  C28   180.00   0.0  0
 U6H  CONST_62  H23  C30  C29  C28   180.00   0.0  0
 U6H  CONST_63  H25  C33  C28  C29   180.00   0.0  0
 U6H  CONST_64  H24  C32  N31  C30   180.00   0.0  0
 U6H  CONST_65  H25  C33  C32  N31   180.00   0.0  0
 U6H  CONST_66  H22  C29  C30  N31   180.00   0.0  0
 U6H  CONST_67  H23  C30  N31  C32   180.00   0.0  0
 U6H  CONST_68  H22  C29  C28  C33   180.00   0.0  0
 U6H  CONST_69  C14  C17  N19  C20   180.00   0.0  0
 U6H  CONST_70  C17  N19  C20  C25   180.00   0.0  0
 U6H  CONST_72  H8   N19  C20  C25     0.00   0.0  0
 U6H  CONST_73  H8   N19  C20  C21   180.00   0.0  0
 U6H  CONST_74  H20  N10  C4   C5    180.00   0.0  0
 U6H  CONST_75  H21  N10  C4   C5      0.00   0.0  0
 U6H  CONST_76  H20  N10  C4   N1      0.00   0.0  0
 U6H  CONST_77  H21  N10  C4   N1    180.00   0.0  0
 U6H  CONST_78  O18  C17  N19  C20     0.00   0.0  0
 U6H  CONST_79  H8   N19  C17  C14     0.00   0.0  0
 U6H  CONST_80  H8   N19  C17  O18   180.00   0.0  0
 U6H  Var_01    C11  C16  C15  C14   -51.80  30.0  1
 U6H  Var_02    C11  C12  C13  C14    57.86  30.0  1
 U6H  Var_03    H12  C16  C15  C14    70.13  30.0  1
 U6H  Var_04    H13  C16  C15  C14  -172.42  30.0  1
 U6H  Var_05    H16  C12  C13  C14   178.35  30.0  1
 U6H  Var_06    H17  C12  C13  C14   -63.98  30.0  1
 U6H  Var_07    H10  C15  C16  C11  -176.52  30.0  1
 U6H  Var_08    H11  C15  C16  C11    67.76  30.0  1
 U6H  Var_09    H14  C13  C12  C11   -61.51  30.0  1
 U6H  Var_10    H15  C13  C12  C11  -177.48  30.0  1
 U6H  Var_11    C23  C24  O26  C27    -1.83  30.0  2
 U6H  Var_12    C25  C24  O26  C27   178.00  30.0  2
 U6H  Var_13    H1   C27  O26  C24  -179.22  30.0  3
 U6H  Var_14    H2   C27  O26  C24   -60.45  30.0  3
 U6H  Var_15    H3   C27  O26  C24    62.06  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
 U6H  chir_01  C14  C17  C15  C13  positiv
 U6H  chir_02  C11  N7   C16  C12  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
 U6H  plan-1  O26  0.020
 U6H  plan-1  C24  0.020
 U6H  plan-1  C25  0.020
 U6H  plan-1  C23  0.020
 U6H  plan-1  C22  0.020
 U6H  plan-1  C21  0.020
 U6H  plan-1  C20  0.020
 U6H  plan-1  N19  0.020
 U6H  plan-1  H4   0.020
 U6H  plan-1  H5   0.020
 U6H  plan-1  H6   0.020
 U6H  plan-1  H7   0.020
 U6H  plan-2  C2   0.020
 U6H  plan-2  C28  0.020
 U6H  plan-2  C29  0.020
 U6H  plan-2  C30  0.020
 U6H  plan-2  N31  0.020
 U6H  plan-2  C32  0.020
 U6H  plan-2  C33  0.020
 U6H  plan-2  H22  0.020
 U6H  plan-2  H23  0.020
 U6H  plan-2  H24  0.020
 U6H  plan-2  H25  0.020
 U6H  plan-3  C11  0.020
 U6H  plan-3  N7   0.020
 U6H  plan-3  C6   0.020
 U6H  plan-3  N3   0.020
 U6H  plan-3  C8   0.020
 U6H  plan-3  N9   0.020
 U6H  plan-3  C5   0.020
 U6H  plan-3  C4   0.020
 U6H  plan-3  N10  0.020
 U6H  plan-3  N1   0.020
 U6H  plan-3  C2   0.020
 U6H  plan-3  C28  0.020
 U6H  plan-3  H19  0.020
 U6H  plan-4  C4   0.020
 U6H  plan-4  N10  0.020
 U6H  plan-4  H20  0.020
 U6H  plan-4  H21  0.020
 U6H  plan-5  C20  0.020
 U6H  plan-5  N19  0.020
 U6H  plan-5  C17  0.020
 U6H  plan-5  O18  0.020
 U6H  plan-5  C14  0.020
 U6H  plan-5  H8   0.020

