# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Aug  2 11:17:53 2022
#   Inital geometry file: a 149 line input string
#   Ligand name: (2~{S})-3-methyl-2-[pentanoyl-[[4-[2-(2~{H}-1,2,3,4-tetrazol-5-yl)phenyl]phenyl]methyl]amino]butanoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCCCC(=O)N(Cc1ccc(cc1)c2ccccc2c3n[nH]nn3)[C@@H](C(C)C)C(O)=O
#
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
 U35  U35  "(2~{S})-3-methyl-2-[pentanoyl-[[4-[2-(2~{H}-1,2,3,4-tetrazol-5-yl)phenyl]phenyl]methyl]amino]butanoic acid"  ligand  60  32  .  2022-08-11  2022-09-22
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_U35
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
 U35  C14  C  CR16   0  -0.266   5.5721   -7.0720   9.5385
 U35  C11  C  CH3    0  -0.661  -0.9177  -10.2388   7.2600
 U35  C10  C  CH2    0  -0.420  -0.0141   -9.0248   7.0952
 U35  C12  C  CH2    0  -0.364   3.5863   -5.5333   9.0855
 U35  C13  C  CR6    0   0.110   4.8584   -5.9107   9.8087
 U35  C02  C  C      0   0.439   5.3183   -5.4747   6.6436
 U35  C04  C  CH1    0  -0.196   3.7691   -5.6656   6.6041
 U35  C06  C  C      0   0.566   2.6594   -7.4435   7.9645
 U35  C08  C  CH2    0  -0.614   2.3677   -8.2152   6.6882
 U35  C09  C  CH2    0  -0.404   1.4461   -9.4104   6.8874
 U35  C15  C  CR16   0  -0.280   6.7628   -7.3404  10.1951
 U35  C16  C  CR6    0   0.020   7.2725   -6.4594  11.1440
 U35  C17  C  CR6    0   0.102   8.5806   -6.7174  11.7825
 U35  C18  C  CR16   0  -0.294   8.6638   -6.8410  13.1676
 U35  C19  C  CR16   0  -0.237   9.8648   -7.1437  13.7908
 U35  C20  C  CR16   0  -0.254  11.0100   -7.3337  13.0305
 U35  C21  C  CR16   0  -0.266  10.9492   -7.1958  11.6534
 U35  C22  C  CR6    0   0.052   9.7479   -6.8774  11.0223
 U35  C23  C  CR5    0   0.264   9.7532   -6.6768   9.5697
 U35  C28  C  CR16   0  -0.281   6.5308   -5.3233  11.4573
 U35  C29  C  CR16   0  -0.292   5.3443   -5.0545  10.7937
 U35  C30  C  CH1    0  -0.233   2.9904   -4.3924   6.2517
 U35  C31  C  CH3    0  -0.663   1.4813   -4.5854   6.3635
 U35  C32  C  CH3    0  -0.657   3.3553   -3.9468   4.8384
 U35  N05  N  NT     0  -0.472   3.3254   -6.2668   7.8646
 U35  N24  N  N      0  -0.314   9.1427   -5.6628   8.9250
 U35  N25  N  N      0  -0.064   9.4067   -5.8137   7.6711
 U35  N26  N  NR15   0  -0.239  10.1518   -6.8735   7.5826
 U35  N27  N  N      0  -0.247  10.4036   -7.4543   8.7243
 U35  O07  O  O      0  -0.500   2.3305   -7.8896   9.0581
 U35  H1   H  HCR6   0   0.241   5.2270   -7.7644   8.7841
 U35  H2   H  HCH3   0   0.225  -1.9617   -9.9479   7.3811
 U35  H3   H  HCH3   0   0.214  -0.8560  -10.8961   6.3906
 U35  H4   H  HCH3   0   0.215  -0.6338  -10.8248   8.1359
 U35  H5   H  HCH2   0   0.218  -0.1074   -8.3764   7.9693
 U35  H6   H  HCH2   0   0.208  -0.3517   -8.4334   6.2383
 U35  H7   H  HCH2   0   0.265   3.6337   -4.4718   8.8436
 U35  H8   H  HCH2   0   0.263   2.7396   -5.6521   9.7635
 U35  H9   H  HCH1   0   0.243   3.5716   -6.3917   5.8175
 U35  H10  H  HCH2   0   0.274   3.3267   -8.5439   6.2741
 U35  H11  H  HCH2   0   0.259   1.9333   -7.5582   5.9315
 U35  H12  H  HCH2   0   0.221   1.5169  -10.0395   5.9954
 U35  H13  H  HCH2   0   0.216   1.7940  -10.0249   7.7205
 U35  H14  H  HCR6   0   0.248   7.3077   -8.2452   9.9524
 U35  H15  H  HCR6   0   0.257   7.7656   -6.7214  13.7607
 U35  H16  H  HCR6   0   0.261   9.9030   -7.2416  14.8679
 U35  H17  H  HCR6   0   0.262  11.9502   -7.5772  13.5072
 U35  H18  H  HCR6   0   0.261  11.8478   -7.3136  11.0615
 U35  H19  H  HCR6   0   0.246   6.9041   -4.6233  12.1951
 U35  H20  H  HCR6   0   0.244   4.8023   -4.1451  11.0290
 U35  H21  H  HCH1   0   0.215   3.2851   -3.5926   6.9366
 U35  H22  H  HCH3   0   0.231   1.1661   -4.8351   7.3772
 U35  H23  H  HCH3   0   0.228   0.9586   -3.6706   6.0790
 U35  H24  H  HCH3   0   0.214   1.1295   -5.3797   5.7004
 U35  H25  H  HCH3   0   0.230   4.4214   -3.7464   4.7353
 U35  H26  H  HCH3   0   0.210   3.0833   -4.7101   4.1049
 U35  H27  H  HCH3   0   0.224   2.8239   -3.0320   4.5707
 U35  H28  H  HNR5   0   0.455  10.4997   -7.2194   6.6970
 U35  O01  O  O      0  -0.598   5.9853   -6.4629   6.2825
 U35  O03  O  OC    -1  -0.587   5.7505   -4.3781   7.0440

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
 U35  C32  C30  single    1.526  0.020  1.526
 U35  O01  C02  deloc     1.246  0.020  1.246
 U35  C30  C31  single    1.525  0.020  1.525
 U35  C30  C04  single    1.534  0.020  1.534
 U35  C02  C04  single    1.561  0.020  1.561
 U35  C02  O03  deloc     1.245  0.020  1.245
 U35  C04  N05  single    1.465  0.020  1.465
 U35  C08  C09  single    1.522  0.020  1.522
 U35  C08  C06  single    1.520  0.020  1.520
 U35  C09  C10  single    1.525  0.020  1.525
 U35  C10  C11  single    1.522  0.020  1.522
 U35  N25  N26  aromatic  1.299  0.020  1.299
 U35  N25  N24  aromatic  1.290  0.020  1.290
 U35  N05  C06  single    1.356  0.020  1.356
 U35  N05  C12  single    1.448  0.020  1.448
 U35  N26  N27  aromatic  1.305  0.020  1.305
 U35  C06  O07  double    1.226  0.020  1.226
 U35  N24  C23  aromatic  1.348  0.020  1.348
 U35  C12  C13  single    1.511  0.020  1.511
 U35  N27  C23  aromatic  1.320  0.020  1.320
 U35  C14  C13  aromatic  1.390  0.020  1.390
 U35  C14  C15  aromatic  1.386  0.020  1.386
 U35  C13  C29  aromatic  1.393  0.020  1.393
 U35  C23  C22  single    1.466  0.020  1.466
 U35  C15  C16  aromatic  1.392  0.020  1.392
 U35  C29  C28  aromatic  1.386  0.020  1.386
 U35  C16  C28  aromatic  1.392  0.020  1.392
 U35  C16  C17  single    1.478  0.020  1.478
 U35  C22  C17  aromatic  1.402  0.020  1.402
 U35  C22  C21  aromatic  1.394  0.020  1.394
 U35  C17  C18  aromatic  1.393  0.020  1.393
 U35  C21  C20  aromatic  1.385  0.020  1.385
 U35  C18  C19  aromatic  1.386  0.020  1.386
 U35  C20  C19  aromatic  1.388  0.020  1.388
 U35  C14  H1   single    0.930  0.020  1.080
 U35  C11  H2   single    0.970  0.020  1.090
 U35  C11  H3   single    0.970  0.020  1.090
 U35  C11  H4   single    0.970  0.020  1.090
 U35  C10  H5   single    0.970  0.020  1.090
 U35  C10  H6   single    0.970  0.020  1.090
 U35  C12  H7   single    0.970  0.020  1.090
 U35  C12  H8   single    0.970  0.020  1.090
 U35  C04  H9   single    0.970  0.020  1.090
 U35  C08  H10  single    0.970  0.020  1.090
 U35  C08  H11  single    0.970  0.020  1.090
 U35  C09  H12  single    0.970  0.020  1.090
 U35  C09  H13  single    0.970  0.020  1.090
 U35  C15  H14  single    0.930  0.020  1.080
 U35  C18  H15  single    0.930  0.020  1.080
 U35  C19  H16  single    0.930  0.020  1.080
 U35  C20  H17  single    0.930  0.020  1.080
 U35  C21  H18  single    0.930  0.020  1.080
 U35  C28  H19  single    0.930  0.020  1.080
 U35  C29  H20  single    0.930  0.020  1.080
 U35  C30  H21  single    0.970  0.020  1.090
 U35  C31  H22  single    0.970  0.020  1.090
 U35  C31  H23  single    0.970  0.020  1.090
 U35  C31  H24  single    0.970  0.020  1.090
 U35  C32  H25  single    0.970  0.020  1.090
 U35  C32  H26  single    0.970  0.020  1.090
 U35  C32  H27  single    0.970  0.020  1.090
 U35  N26  H28  single    0.860  0.020  1.020

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
 U35  H1   C14  C15  118.75  3.000
 U35  H1   C14  C13  120.48  3.000
 U35  C15  C14  C13  120.73  3.000
 U35  H4   C11  H3   107.53  3.000
 U35  H4   C11  H2   107.65  3.000
 U35  H3   C11  H2   107.65  3.000
 U35  H4   C11  C10  111.14  3.000
 U35  H3   C11  C10  111.13  3.000
 U35  H2   C11  C10  111.56  3.000
 U35  H6   C10  H5   106.23  3.000
 U35  H6   C10  C09  108.98  3.000
 U35  H5   C10  C09  109.94  3.000
 U35  H6   C10  C11  109.42  3.000
 U35  H5   C10  C11  109.64  3.000
 U35  C09  C10  C11  112.43  3.000
 U35  H8   C12  H7   106.13  3.000
 U35  H8   C12  N05  109.21  3.000
 U35  H7   C12  N05  108.31  3.000
 U35  H8   C12  C13  109.18  3.000
 U35  H7   C12  C13  108.23  3.000
 U35  N05  C12  C13  115.38  3.000
 U35  C29  C13  C12  118.60  3.000
 U35  C29  C13  C14  118.17  3.000
 U35  C12  C13  C14  123.23  3.000
 U35  O03  C02  O01  127.31  3.000
 U35  O03  C02  C04  117.41  3.000
 U35  O01  C02  C04  115.27  3.000
 U35  H9   C04  N05  107.04  3.000
 U35  H9   C04  C30  107.19  3.000
 U35  N05  C04  C30  112.62  3.000
 U35  H9   C04  C02  106.25  3.000
 U35  N05  C04  C02  109.20  3.000
 U35  C30  C04  C02  114.09  3.000
 U35  O07  C06  N05  120.89  3.000
 U35  O07  C06  C08  120.85  3.000
 U35  N05  C06  C08  118.23  3.000
 U35  H11  C08  H10  105.48  3.000
 U35  H11  C08  C09  108.79  3.000
 U35  H10  C08  C09  110.12  3.000
 U35  H11  C08  C06  110.65  3.000
 U35  H10  C08  C06  107.57  3.000
 U35  C09  C08  C06  113.89  3.000
 U35  H13  C09  H12  106.13  3.000
 U35  H13  C09  C08  110.41  3.000
 U35  H12  C09  C08  107.80  3.000
 U35  H13  C09  C10  110.09  3.000
 U35  H12  C09  C10  108.58  3.000
 U35  C08  C09  C10  113.52  3.000
 U35  H14  C15  C16  119.81  3.000
 U35  H14  C15  C14  119.18  3.000
 U35  C16  C15  C14  121.01  3.000
 U35  C28  C16  C17  121.10  3.000
 U35  C17  C16  C15  120.54  3.000
 U35  C28  C16  C15  118.35  3.000
 U35  C22  C17  C18  118.64  3.000
 U35  C18  C17  C16  119.85  3.000
 U35  C22  C17  C16  121.49  3.000
 U35  H15  C18  C19  119.76  3.000
 U35  H15  C18  C17  119.02  3.000
 U35  C19  C18  C17  121.20  3.000
 U35  H16  C19  C20  120.25  3.000
 U35  H16  C19  C18  119.84  3.000
 U35  C20  C19  C18  119.90  3.000
 U35  H17  C20  C21  119.90  3.000
 U35  H17  C20  C19  120.44  3.000
 U35  C21  C20  C19  119.65  3.000
 U35  H18  C21  C22  119.52  3.000
 U35  H18  C21  C20  119.75  3.000
 U35  C22  C21  C20  120.71  3.000
 U35  C23  C22  C21  118.47  3.000
 U35  C21  C22  C17  119.87  3.000
 U35  C23  C22  C17  121.63  3.000
 U35  N27  C23  N24  111.10  3.000
 U35  N27  C23  C22  123.76  3.000
 U35  N24  C23  C22  125.10  3.000
 U35  H19  C28  C29  119.72  3.000
 U35  H19  C28  C16  119.79  3.000
 U35  C29  C28  C16  120.44  3.000
 U35  H20  C29  C28  119.13  3.000
 U35  H20  C29  C13  119.64  3.000
 U35  C28  C29  C13  121.21  3.000
 U35  H21  C30  C32  107.58  3.000
 U35  H21  C30  C31  108.26  3.000
 U35  C32  C30  C31  109.96  3.000
 U35  H21  C30  C04  109.05  3.000
 U35  C31  C30  C04  112.36  3.000
 U35  C32  C30  C04  109.50  3.000
 U35  H24  C31  H23  107.27  3.000
 U35  H24  C31  H22  107.73  3.000
 U35  H23  C31  H22  107.20  3.000
 U35  H24  C31  C30  111.47  3.000
 U35  H23  C31  C30  110.40  3.000
 U35  H22  C31  C30  112.52  3.000
 U35  H27  C32  H26  107.43  3.000
 U35  H27  C32  H25  107.41  3.000
 U35  H26  C32  H25  107.97  3.000
 U35  H27  C32  C30  110.82  3.000
 U35  H26  C32  C30  110.98  3.000
 U35  H25  C32  C30  112.04  3.000
 U35  C06  N05  C04  124.63  3.000
 U35  C06  N05  C12  117.77  3.000
 U35  C04  N05  C12  117.57  3.000
 U35  N25  N24  C23  106.51  3.000
 U35  N26  N25  N24  106.21  3.000
 U35  H28  N26  N27  123.15  3.000
 U35  H28  N26  N25  122.38  3.000
 U35  N27  N26  N25  114.47  3.000
 U35  N26  N27  C23  101.72  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
 U35  CONST_01  C28  C29  C13  C14     0.00   0.0  0
 U35  CONST_02  C28  C16  C15  C14     0.00   0.0  0
 U35  CONST_03  C17  C16  C15  C14   180.00   0.0  0
 U35  CONST_04  C16  C15  C14  C13     0.00   0.0  0
 U35  CONST_05  C16  C28  C29  C13     0.00   0.0  0
 U35  CONST_06  C29  C13  C14  C15     0.00   0.0  0
 U35  CONST_07  C29  C28  C16  C15     0.00   0.0  0
 U35  CONST_10  C23  C22  C17  C16     0.00   0.0  0
 U35  CONST_11  C21  C22  C17  C16   180.00   0.0  0
 U35  CONST_12  C19  C18  C17  C16   180.00   0.0  0
 U35  CONST_13  C29  C28  C16  C17   180.00   0.0  0
 U35  CONST_16  C20  C21  C22  C17     0.00   0.0  0
 U35  CONST_17  C20  C19  C18  C17     0.00   0.0  0
 U35  CONST_19  C23  C22  C17  C18   180.00   0.0  0
 U35  CONST_20  C21  C22  C17  C18     0.00   0.0  0
 U35  CONST_21  C21  C20  C19  C18     0.00   0.0  0
 U35  CONST_22  C22  C17  C18  C19     0.00   0.0  0
 U35  CONST_23  C22  C21  C20  C19     0.00   0.0  0
 U35  CONST_24  C23  C22  C21  C20   180.00   0.0  0
 U35  CONST_27  N25  N24  C23  C22   180.00   0.0  0
 U35  CONST_28  N26  N27  C23  C22   180.00   0.0  0
 U35  CONST_30  N26  N25  N24  C23     0.00   0.0  0
 U35  CONST_31  N25  N26  N27  C23     0.00   0.0  0
 U35  CONST_32  N27  N26  N25  N24     0.00   0.0  0
 U35  CONST_33  N26  N27  C23  N24     0.00   0.0  0
 U35  CONST_34  N27  C23  N24  N25     0.00   0.0  0
 U35  CONST_35  C15  C14  C13  C12   180.00   0.0  0
 U35  CONST_36  C28  C29  C13  C12   180.00   0.0  0
 U35  CONST_37  H20  C29  C13  C14   180.00   0.0  0
 U35  CONST_38  H14  C15  C14  C13   180.00   0.0  0
 U35  CONST_39  H19  C28  C29  C13   180.00   0.0  0
 U35  CONST_40  H19  C28  C16  C15   180.00   0.0  0
 U35  CONST_41  H1   C14  C15  C16   180.00   0.0  0
 U35  CONST_42  H20  C29  C28  C16   180.00   0.0  0
 U35  CONST_43  H15  C18  C17  C16     0.00   0.0  0
 U35  CONST_44  H14  C15  C16  C17     0.00   0.0  0
 U35  CONST_45  H19  C28  C16  C17     0.00   0.0  0
 U35  CONST_46  H18  C21  C22  C17   180.00   0.0  0
 U35  CONST_47  H16  C19  C18  C17   180.00   0.0  0
 U35  CONST_48  H17  C20  C19  C18   180.00   0.0  0
 U35  CONST_49  H18  C21  C20  C19   180.00   0.0  0
 U35  CONST_50  H15  C18  C19  C20   180.00   0.0  0
 U35  CONST_51  H16  C19  C20  C21   180.00   0.0  0
 U35  CONST_52  H15  C18  C17  C22   180.00   0.0  0
 U35  CONST_53  H17  C20  C21  C22   180.00   0.0  0
 U35  CONST_54  H28  N26  N27  C23   180.00   0.0  0
 U35  CONST_55  H18  C21  C22  C23     0.00   0.0  0
 U35  CONST_56  H14  C15  C16  C28   180.00   0.0  0
 U35  CONST_57  H1   C14  C13  C29   180.00   0.0  0
 U35  CONST_58  H28  N26  N25  N24   180.00   0.0  0
 U35  CONST_59  C08  C06  N05  C12   180.00   0.0  0
 U35  CONST_60  O07  C06  N05  C12     0.00   0.0  0
 U35  CONST_61  C08  C06  N05  C04     0.00   0.0  0
 U35  CONST_62  O07  C06  N05  C04   180.00   0.0  0
 U35  Var_01    N05  C12  C13  C14   -15.09  30.0  1
 U35  Var_02    N05  C12  C13  C29   164.80  30.0  1
 U35  Var_03    H7   C12  C13  C14  -136.58  30.0  1
 U35  Var_04    H8   C12  C13  C14   108.32  30.0  1
 U35  Var_05    H7   C12  C13  C29    43.31  30.0  1
 U35  Var_06    H8   C12  C13  C29   -71.79  30.0  1
 U35  Var_07    C04  N05  C12  C13   -94.35  30.0  2
 U35  Var_08    C06  N05  C12  C13    87.26  30.0  2
 U35  Var_09    C08  C09  C10  C11   178.69  30.0  2
 U35  Var_10    C06  C08  C09  C10    74.74  30.0  1
 U35  Var_11    N05  C06  C08  C09  -171.57  30.0  3
 U35  Var_12    O07  C06  C08  C09    10.22  30.0  3
 U35  Var_13    H12  C09  C10  C11    58.82  30.0  2
 U35  Var_14    H13  C09  C10  C11   -56.96  30.0  2
 U35  Var_15    H10  C08  C09  C10  -164.34  30.0  1
 U35  Var_16    H11  C08  C09  C10   -49.20  30.0  1
 U35  Var_17    H25  C32  C30  C04   -59.18  30.0  3
 U35  Var_18    H26  C32  C30  C04    61.60  30.0  3
 U35  Var_19    H27  C32  C30  C04  -179.13  30.0  3
 U35  Var_20    H22  C31  C30  C04    61.88  30.0  3
 U35  Var_21    H23  C31  C30  C04  -178.39  30.0  3
 U35  Var_22    H24  C31  C30  C04   -59.28  30.0  3
 U35  Var_23    H7   C12  N05  C04    27.10  30.0  3
 U35  Var_24    H8   C12  N05  C04   142.25  30.0  3
 U35  Var_25    H12  C09  C08  C06  -164.95  30.0  3
 U35  Var_26    H13  C09  C08  C06   -49.43  30.0  3
 U35  Var_27    H7   C12  N05  C06  -151.30  30.0  3
 U35  Var_28    H8   C12  N05  C06   -36.14  30.0  3
 U35  Var_29    H5   C10  C09  C08   -58.86  30.0  3
 U35  Var_30    H6   C10  C09  C08    57.19  30.0  3
 U35  Var_31    H2   C11  C10  C09  -178.49  30.0  3
 U35  Var_32    H3   C11  C10  C09   -58.34  30.0  3
 U35  Var_33    H4   C11  C10  C09    61.37  30.0  3
 U35  Var_34    H25  C32  C30  C31   176.90  30.0  3
 U35  Var_35    H26  C32  C30  C31   -62.32  30.0  3
 U35  Var_36    H27  C32  C30  C31    56.96  30.0  3
 U35  Var_37    H22  C31  C30  C32  -175.88  30.0  3
 U35  Var_38    H23  C31  C30  C32   -56.16  30.0  3
 U35  Var_39    H24  C31  C30  C32    62.96  30.0  3
 U35  Var_40    H10  C08  C06  N05    66.09  30.0  1
 U35  Var_41    H11  C08  C06  N05   -48.65  30.0  1
 U35  Var_42    H10  C08  C06  O07  -112.12  30.0  1
 U35  Var_43    H11  C08  C06  O07   133.14  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
 U35  chir_01  C04  C30  C02  N05  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
 U35  plan-1  C22  0.020
 U35  plan-1  C23  0.020
 U35  plan-1  N24  0.020
 U35  plan-1  N25  0.020
 U35  plan-1  N26  0.020
 U35  plan-1  N27  0.020
 U35  plan-1  H28  0.020
 U35  plan-2  C14  0.020
 U35  plan-2  C12  0.020
 U35  plan-2  C13  0.020
 U35  plan-2  C15  0.020
 U35  plan-2  C16  0.020
 U35  plan-2  C17  0.020
 U35  plan-2  C28  0.020
 U35  plan-2  C29  0.020
 U35  plan-2  H1   0.020
 U35  plan-2  H14  0.020
 U35  plan-2  H19  0.020
 U35  plan-2  H20  0.020
 U35  plan-3  C16  0.020
 U35  plan-3  C17  0.020
 U35  plan-3  C18  0.020
 U35  plan-3  C19  0.020
 U35  plan-3  C20  0.020
 U35  plan-3  C21  0.020
 U35  plan-3  C22  0.020
 U35  plan-3  C23  0.020
 U35  plan-3  H15  0.020
 U35  plan-3  H16  0.020
 U35  plan-3  H17  0.020
 U35  plan-3  H18  0.020
 U35  plan-4  C12  0.020
 U35  plan-4  C04  0.020
 U35  plan-4  C06  0.020
 U35  plan-4  C08  0.020
 U35  plan-4  N05  0.020
 U35  plan-4  O07  0.020
 U35  plan-5  C02  0.020
 U35  plan-5  C04  0.020
 U35  plan-5  O01  0.020
 U35  plan-5  O03  0.020

