# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Jul 31 15:30:04 2021
#   Inital geometry file: a 181 line input string
#   Ligand name: 5-{[(3-phenoxyphenyl)methyl][(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl}benzene-1,2,4-tricarboxylic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OC(=O)c1cc(C(O)=O)c(cc1C(O)=O)C(=O)N(Cc2cccc(Oc3ccccc3)c2)[C@H]4CCCc5ccccc45
#
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
 71C  71C  '5-{[(3-phenoxyphenyl)methyl][(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl}benzene-1,2,4-tricarboxylic acid'  ligand  69  42  .  2022-11-17  2022-11-17
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_71C
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
 71C  C10  C  CR6   0  -0.071  17.3202  -13.9826  -36.2031
 71C  C11  C  CR16  0  -0.275  16.5158  -13.1005  -35.4933
 71C  C19  C  CH2   0  -0.419  17.2780  -13.0632  -39.8802
 71C  C20  C  CR6   0   0.145  18.0422  -13.9051  -40.8747
 71C  C26  C  CR6   0   0.349  19.4792  -13.8128  -45.3190
 71C  C28  C  CR16  0  -0.246  18.0925  -14.8330  -46.9876
 71C  C31  C  CR16  0  -0.332  20.4443  -13.5420  -46.2818
 71C  C32  C  CR16  0  -0.391  18.5305  -13.2966  -42.0271
 71C  C33  C  CH1   0  -0.140  18.7932  -12.3441  -38.0302
 71C  C34  C  CH2   0  -0.443  20.1013  -12.6281  -38.7609
 71C  C35  C  CH2   0  -0.452  21.1878  -11.7295  -38.1926
 71C  C36  C  CH2   0  -0.499  20.8764  -10.2745  -38.5067
 71C  O01  O  OH1   0  -0.584  16.2844  -13.8456  -31.3856
 71C  C02  C  C     0   0.490  17.4881  -13.9374  -31.9221
 71C  O03  O  O     0  -0.419  18.5046  -14.1133  -31.3019
 71C  C04  C  CR6   0  -0.001  17.4361  -13.8699  -33.4107
 71C  C05  C  CR16  0  -0.276  18.2394  -14.7526  -34.1148
 71C  C06  C  CR6   0  -0.063  18.1894  -14.8206  -35.5030
 71C  C07  C  C     0   0.539  19.0602  -15.7651  -36.2512
 71C  O08  O  OH1   0  -0.585  19.7577  -16.5616  -35.4625
 71C  O09  O  O     0  -0.417  19.1180  -15.7892  -37.4551
 71C  C12  C  CR6   0   0.018  16.5816  -13.0188  -34.1111
 71C  C13  C  C     0   0.477  15.7542  -11.9610  -33.4559
 71C  O14  O  O     0  -0.415  14.6112  -11.7390  -33.7577
 71C  O15  O  OH1   0  -0.580  16.4541  -11.2717  -32.5745
 71C  C16  C  C     0   0.556  17.0604  -14.0608  -37.6896
 71C  O17  O  O     0  -0.476  16.1929  -14.8304  -38.0683
 71C  N18  N  NT    0  -0.439  17.6944  -13.1837  -38.4904
 71C  C21  C  CR16  0  -0.302  18.2289  -15.2727  -40.7018
 71C  C22  C  CR16  0  -0.236  18.9125  -16.0074  -41.6606
 71C  C23  C  CR16  0  -0.322  19.4136  -15.4016  -42.8035
 71C  C24  C  CR6   0   0.343  19.2120  -14.0395  -42.9784
 71C  O25  O  O2    0  -0.513  19.7345  -13.3705  -44.0530
 71C  C27  C  CR16  0  -0.328  18.2972  -14.4574  -45.6666
 71C  C29  C  CR16  0  -0.270  19.0484  -14.5674  -47.9586
 71C  C30  C  CR16  0  -0.248  20.2215  -13.9161  -47.5987
 71C  C37  C  CR6   0   0.067  19.4414   -9.9010  -38.2327
 71C  C38  C  CR16  0  -0.299  19.0934   -8.5511  -38.1871
 71C  C39  C  CR16  0  -0.254  17.7860   -8.1451  -37.9792
 71C  C40  C  CR16  0  -0.260  16.7929   -9.1015  -37.8167
 71C  C41  C  CR16  0  -0.292  17.1269  -10.4451  -37.8557
 71C  C42  C  CR6   0   0.083  18.4417  -10.8640  -38.0570
 71C  H1   H  HCR6  0   0.290  15.8325  -12.4514  -36.0255
 71C  H2   H  HCH2  0   0.276  17.3679  -12.0124  -40.1612
 71C  H3   H  HCH2  0   0.286  16.2159  -13.3033  -39.9408
 71C  H4   H  HCR6  0   0.262  17.1716  -15.3340  -47.2561
 71C  H5   H  HCR6  0   0.268  21.3594  -13.0375  -45.9982
 71C  H6   H  HCR6  0   0.267  18.3948  -12.2320  -42.1815
 71C  H7   H  HCH2  0   0.239  19.9967  -12.4351  -39.8313
 71C  H8   H  HCH2  0   0.248  22.1592  -11.9992  -38.6093
 71C  H9   H  HCH2  0   0.252  21.5401   -9.6099  -37.9491
 71C  H10  H  HOH1  0   0.495  16.3393  -13.8703  -30.4175
 71C  H11  H  HCR6  0   0.293  18.8987  -15.4096  -33.5651
 71C  H12  H  HOH1  0   0.497  20.3140  -17.1545  -35.9907
 71C  H13  H  HOH1  0   0.496  15.9006  -10.5973  -32.1498
 71C  H14  H  HCR6  0   0.260  17.8480  -15.7697  -39.8220
 71C  H15  H  HCR6  0   0.261  19.0633  -17.0691  -41.5151
 71C  H16  H  HCR6  0   0.277  19.9569  -15.9812  -43.5392
 71C  H17  H  HCR6  0   0.278  17.5368  -14.6629  -44.9242
 71C  H18  H  HCR6  0   0.257  18.8796  -14.8618  -48.9856
 71C  H19  H  HCR6  0   0.261  20.9747  -13.7015  -48.3456
 71C  H20  H  HCR6  0   0.248  19.8698   -7.8062  -38.3191
 71C  H21  H  HCR6  0   0.254  17.5436   -7.0907  -37.9467
 71C  H22  H  HCR6  0   0.254  15.7635   -8.8060  -37.6612
 71C  H23  H  HCR6  0   0.248  16.3385  -11.1786  -37.7497
 71C  H24  H  HCH1  0   0.280  18.9685  -12.6040  -36.9830
 71C  H25  H  HCH2  0   0.257  20.3536  -13.6825  -38.6473
 71C  H26  H  HCH2  0   0.228  21.2609  -11.8753  -37.1101
 71C  H27  H  HCH2  0   0.248  21.0836  -10.0861  -39.5655

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
 71C  C30  C29  aromatic  1.389  0.020  1.389
 71C  C30  C31  aromatic  1.387  0.020  1.387
 71C  C29  C28  aromatic  1.388  0.020  1.388
 71C  C31  C26  aromatic  1.390  0.020  1.390
 71C  C28  C27  aromatic  1.388  0.020  1.388
 71C  C27  C26  aromatic  1.390  0.020  1.390
 71C  C26  O25  single    1.365  0.020  1.365
 71C  O25  C24  single    1.369  0.020  1.369
 71C  C24  C23  aromatic  1.388  0.020  1.388
 71C  C24  C32  aromatic  1.386  0.020  1.386
 71C  C23  C22  aromatic  1.387  0.020  1.387
 71C  C32  C20  aromatic  1.392  0.020  1.392
 71C  C22  C21  aromatic  1.388  0.020  1.388
 71C  C20  C21  aromatic  1.391  0.020  1.391
 71C  C20  C19  single    1.511  0.020  1.511
 71C  C19  N18  single    1.456  0.020  1.456
 71C  C36  C35  single    1.521  0.020  1.521
 71C  C36  C37  single    1.508  0.020  1.508
 71C  C35  C34  single    1.520  0.020  1.520
 71C  N18  C33  single    1.457  0.020  1.457
 71C  N18  C16  single    1.346  0.020  1.346
 71C  C34  C33  single    1.525  0.020  1.525
 71C  C37  C38  aromatic  1.395  0.020  1.395
 71C  C37  C42  aromatic  1.399  0.020  1.399
 71C  C38  C39  aromatic  1.385  0.020  1.385
 71C  O17  C16  double    1.220  0.020  1.220
 71C  C39  C40  aromatic  1.388  0.020  1.388
 71C  C42  C33  single    1.521  0.020  1.521
 71C  C42  C41  aromatic  1.394  0.020  1.394
 71C  C40  C41  aromatic  1.385  0.020  1.385
 71C  C16  C10  single    1.511  0.020  1.511
 71C  O09  C07  double    1.205  0.020  1.205
 71C  C07  O08  single    1.320  0.020  1.320
 71C  C07  C06  single    1.487  0.020  1.487
 71C  C10  C06  aromatic  1.396  0.020  1.396
 71C  C10  C11  aromatic  1.389  0.020  1.389
 71C  C06  C05  aromatic  1.391  0.020  1.391
 71C  C11  C12  aromatic  1.386  0.020  1.386
 71C  C05  C04  aromatic  1.386  0.020  1.386
 71C  C12  C04  aromatic  1.395  0.020  1.395
 71C  C12  C13  single    1.494  0.020  1.494
 71C  C04  C02  single    1.491  0.020  1.491
 71C  C13  O14  double    1.203  0.020  1.203
 71C  C13  O15  single    1.320  0.020  1.320
 71C  C02  O03  double    1.204  0.020  1.204
 71C  C02  O01  single    1.321  0.020  1.321
 71C  C11  H1   single    0.930  0.020  1.080
 71C  C19  H2   single    0.970  0.020  1.090
 71C  C19  H3   single    0.970  0.020  1.090
 71C  C28  H4   single    0.930  0.020  1.080
 71C  C31  H5   single    0.930  0.020  1.080
 71C  C32  H6   single    0.930  0.020  1.080
 71C  C34  H7   single    0.970  0.020  1.090
 71C  C35  H8   single    0.970  0.020  1.090
 71C  C36  H9   single    0.970  0.020  1.090
 71C  O01  H10  single    0.850  0.020  0.980
 71C  C05  H11  single    0.930  0.020  1.080
 71C  O08  H12  single    0.850  0.020  0.980
 71C  O15  H13  single    0.850  0.020  0.980
 71C  C21  H14  single    0.930  0.020  1.080
 71C  C22  H15  single    0.930  0.020  1.080
 71C  C23  H16  single    0.930  0.020  1.080
 71C  C27  H17  single    0.930  0.020  1.080
 71C  C29  H18  single    0.930  0.020  1.080
 71C  C30  H19  single    0.930  0.020  1.080
 71C  C38  H20  single    0.930  0.020  1.080
 71C  C39  H21  single    0.930  0.020  1.080
 71C  C40  H22  single    0.930  0.020  1.080
 71C  C41  H23  single    0.930  0.020  1.080
 71C  C33  H24  single    0.970  0.020  1.090
 71C  C34  H25  single    0.970  0.020  1.090
 71C  C35  H26  single    0.970  0.020  1.090
 71C  C36  H27  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
 71C  C16  C10  C06  124.71  3.000
 71C  C06  C10  C11  119.06  3.000
 71C  C16  C10  C11  115.85  3.000
 71C  H1   C11  C12  119.01  3.000
 71C  H1   C11  C10  119.68  3.000
 71C  C12  C11  C10  121.30  3.000
 71C  H3   C19  H2   106.13  3.000
 71C  H3   C19  N18  108.26  3.000
 71C  H2   C19  N18  107.58  3.000
 71C  H3   C19  C20  109.47  3.000
 71C  H2   C19  C20  108.99  3.000
 71C  N18  C19  C20  115.96  3.000
 71C  C21  C20  C32  119.06  3.000
 71C  C21  C20  C19  122.28  3.000
 71C  C32  C20  C19  118.62  3.000
 71C  C27  C26  O25  122.75  3.000
 71C  O25  C26  C31  116.71  3.000
 71C  C27  C26  C31  120.49  3.000
 71C  H4   C28  C29  120.06  3.000
 71C  H4   C28  C27  119.13  3.000
 71C  C29  C28  C27  120.81  3.000
 71C  H5   C31  C30  120.67  3.000
 71C  H5   C31  C26  119.75  3.000
 71C  C30  C31  C26  119.58  3.000
 71C  H6   C32  C24  119.34  3.000
 71C  H6   C32  C20  120.22  3.000
 71C  C24  C32  C20  120.43  3.000
 71C  H24  C33  C42  106.57  3.000
 71C  H24  C33  N18  106.64  3.000
 71C  C42  C33  N18  112.38  3.000
 71C  H24  C33  C34  106.09  3.000
 71C  C42  C33  C34  111.77  3.000
 71C  N18  C33  C34  112.84  3.000
 71C  H25  C34  H7   107.16  3.000
 71C  H25  C34  C35  111.55  3.000
 71C  H7   C34  C35  109.28  3.000
 71C  H25  C34  C33  109.20  3.000
 71C  H7   C34  C33  110.76  3.000
 71C  C35  C34  C33  108.90  3.000
 71C  H26  C35  H8   106.58  3.000
 71C  H26  C35  C36  110.21  3.000
 71C  H8   C35  C36  109.88  3.000
 71C  H26  C35  C34  109.80  3.000
 71C  H8   C35  C34  110.33  3.000
 71C  C36  C35  C34  110.00  3.000
 71C  H27  C36  H9   105.90  3.000
 71C  H27  C36  C37  108.25  3.000
 71C  H9   C36  C37  109.56  3.000
 71C  H27  C36  C35  108.99  3.000
 71C  H9   C36  C35  110.62  3.000
 71C  C37  C36  C35  113.22  3.000
 71C  H10  O01  C02  110.61  3.000
 71C  C04  C02  O03  123.41  3.000
 71C  O03  C02  O01  124.77  3.000
 71C  C04  C02  O01  111.75  3.000
 71C  C12  C04  C05  119.26  3.000
 71C  C12  C04  C02  123.39  3.000
 71C  C05  C04  C02  117.27  3.000
 71C  H11  C05  C06  119.99  3.000
 71C  H11  C05  C04  118.84  3.000
 71C  C06  C05  C04  121.16  3.000
 71C  C07  C06  C05  120.82  3.000
 71C  C05  C06  C10  119.58  3.000
 71C  C07  C06  C10  119.59  3.000
 71C  O09  C07  O08  124.00  3.000
 71C  O08  C07  C06  113.08  3.000
 71C  O09  C07  C06  122.91  3.000
 71C  H12  O08  C07  110.28  3.000
 71C  C13  C12  C04  123.44  3.000
 71C  C13  C12  C11  116.92  3.000
 71C  C04  C12  C11  119.59  3.000
 71C  O15  C13  O14  125.11  3.000
 71C  O15  C13  C12  111.65  3.000
 71C  O14  C13  C12  123.15  3.000
 71C  H13  O15  C13  110.66  3.000
 71C  N18  C16  O17  124.14  3.000
 71C  O17  C16  C10  117.41  3.000
 71C  N18  C16  C10  118.06  3.000
 71C  C16  N18  C33  122.86  3.000
 71C  C16  N18  C19  119.15  3.000
 71C  C33  N18  C19  117.99  3.000
 71C  H14  C21  C22  119.54  3.000
 71C  H14  C21  C20  120.42  3.000
 71C  C22  C21  C20  120.04  3.000
 71C  H15  C22  C23  119.26  3.000
 71C  H15  C22  C21  119.67  3.000
 71C  C23  C22  C21  121.07  3.000
 71C  H16  C23  C24  120.83  3.000
 71C  H16  C23  C22  120.49  3.000
 71C  C24  C23  C22  118.68  3.000
 71C  O25  C24  C23  121.53  3.000
 71C  C23  C24  C32  120.72  3.000
 71C  O25  C24  C32  117.66  3.000
 71C  C24  O25  C26  119.87  3.000
 71C  H17  C27  C28  119.85  3.000
 71C  H17  C27  C26  120.91  3.000
 71C  C28  C27  C26  119.25  3.000
 71C  H18  C29  C30  120.36  3.000
 71C  H18  C29  C28  120.30  3.000
 71C  C30  C29  C28  119.34  3.000
 71C  H19  C30  C29  120.13  3.000
 71C  H19  C30  C31  119.34  3.000
 71C  C29  C30  C31  120.54  3.000
 71C  C42  C37  C38  118.93  3.000
 71C  C42  C37  C36  122.16  3.000
 71C  C38  C37  C36  118.88  3.000
 71C  H20  C38  C39  119.54  3.000
 71C  H20  C38  C37  118.84  3.000
 71C  C39  C38  C37  121.62  3.000
 71C  H21  C39  C40  120.49  3.000
 71C  H21  C39  C38  120.10  3.000
 71C  C40  C39  C38  119.40  3.000
 71C  H22  C40  C41  119.89  3.000
 71C  H22  C40  C39  120.60  3.000
 71C  C41  C40  C39  119.51  3.000
 71C  H23  C41  C42  119.83  3.000
 71C  H23  C41  C40  118.63  3.000
 71C  C42  C41  C40  121.52  3.000
 71C  C41  C42  C37  119.01  3.000
 71C  C41  C42  C33  120.50  3.000
 71C  C37  C42  C33  120.44  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
 71C  CONST_01  C04  C05  C06  C10     0.00   0.0  0
 71C  CONST_02  C04  C12  C11  C10     0.00   0.0  0
 71C  CONST_03  C05  C06  C10  C11     0.00   0.0  0
 71C  CONST_04  C05  C04  C12  C11     0.00   0.0  0
 71C  CONST_05  C23  C24  C32  C20     0.00   0.0  0
 71C  CONST_06  C23  C22  C21  C20     0.00   0.0  0
 71C  CONST_07  C29  C30  C31  C26     0.00   0.0  0
 71C  CONST_08  C29  C28  C27  C26     0.00   0.0  0
 71C  CONST_09  C31  C30  C29  C28     0.00   0.0  0
 71C  CONST_10  C31  C26  C27  C28     0.00   0.0  0
 71C  CONST_11  C22  C23  C24  C32     0.00   0.0  0
 71C  CONST_12  C22  C21  C20  C32     0.00   0.0  0
 71C  CONST_13  C12  C11  C10  C06     0.00   0.0  0
 71C  CONST_14  C12  C04  C05  C06     0.00   0.0  0
 71C  CONST_15  C24  C23  C22  C21     0.00   0.0  0
 71C  CONST_16  C24  C32  C20  C21     0.00   0.0  0
 71C  CONST_17  C30  C29  C28  C27     0.00   0.0  0
 71C  CONST_18  C30  C31  C26  C27     0.00   0.0  0
 71C  CONST_19  C40  C39  C38  C37     0.00   0.0  0
 71C  CONST_20  C40  C41  C42  C37     0.00   0.0  0
 71C  CONST_21  C41  C42  C37  C38     0.00   0.0  0
 71C  CONST_22  C41  C40  C39  C38     0.00   0.0  0
 71C  CONST_23  C42  C37  C38  C39     0.00   0.0  0
 71C  CONST_24  C42  C41  C40  C39     0.00   0.0  0
 71C  CONST_25  C13  C12  C11  C10   180.00   0.0  0
 71C  CONST_26  C07  C06  C10  C11   180.00   0.0  0
 71C  CONST_27  C02  C04  C12  C11   180.00   0.0  0
 71C  CONST_28  C24  C32  C20  C19   180.00   0.0  0
 71C  CONST_29  C22  C21  C20  C19   180.00   0.0  0
 71C  CONST_30  O25  C24  C32  C20   180.00   0.0  0
 71C  CONST_31  O25  C26  C27  C28   180.00   0.0  0
 71C  CONST_32  C06  C05  C04  C02   180.00   0.0  0
 71C  CONST_33  C07  C06  C05  C04   180.00   0.0  0
 71C  CONST_34  C16  C10  C06  C05   180.00   0.0  0
 71C  CONST_35  C13  C12  C04  C05   180.00   0.0  0
 71C  CONST_36  C16  C10  C11  C12   180.00   0.0  0
 71C  CONST_37  O25  C24  C23  C22   180.00   0.0  0
 71C  CONST_38  C30  C31  C26  O25   180.00   0.0  0
 71C  CONST_39  H11  C05  C06  C10   180.00   0.0  0
 71C  CONST_40  H15  C22  C21  C20   180.00   0.0  0
 71C  CONST_41  H19  C30  C31  C26   180.00   0.0  0
 71C  CONST_42  H4   C28  C27  C26   180.00   0.0  0
 71C  CONST_43  H18  C29  C30  C31   180.00   0.0  0
 71C  CONST_44  H17  C27  C26  C31   180.00   0.0  0
 71C  CONST_45  H16  C23  C24  C32   180.00   0.0  0
 71C  CONST_46  H14  C21  C20  C32   180.00   0.0  0
 71C  CONST_47  H23  C41  C42  C33     0.00   0.0  0
 71C  CONST_48  H20  C38  C37  C36     0.00   0.0  0
 71C  CONST_49  H1   C11  C12  C04   180.00   0.0  0
 71C  CONST_50  H6   C32  C20  C21   180.00   0.0  0
 71C  CONST_51  H5   C31  C26  C27   180.00   0.0  0
 71C  CONST_52  H21  C39  C38  C37   180.00   0.0  0
 71C  CONST_53  H22  C40  C39  C38   180.00   0.0  0
 71C  CONST_54  C33  N18  C16  C10     0.00   0.0  0
 71C  CONST_55  C19  N18  C16  C10   180.00   0.0  0
 71C  CONST_56  O17  C16  N18  C33   180.00   0.0  0
 71C  CONST_57  H10  O01  C02  C04   180.00   0.0  0
 71C  CONST_58  H12  O08  C07  C06   180.00   0.0  0
 71C  CONST_59  H13  O15  C13  C12   180.00   0.0  0
 71C  CONST_60  O17  C16  N18  C19     0.00   0.0  0
 71C  Var_01    C36  C35  C34  C33   -65.72  30.0  1
 71C  Var_02    C37  C36  C35  C34    45.93  30.0  1
 71C  Var_03    C38  C37  C36  C35   165.74  30.0  1
 71C  Var_04    C23  C24  O25  C26    54.01  30.0  2
 71C  Var_05    C27  C26  O25  C24    31.16  30.0  3
 71C  Var_06    O09  C07  C06  C10     4.84  30.0  3
 71C  Var_07    N18  C16  C10  C11    86.96  30.0  2
 71C  Var_08    O14  C13  C12  C11    44.55  30.0  2
 71C  Var_09    C33  N18  C19  C20    85.82  30.0  3
 71C  Var_10    N18  C19  C20  C32  -130.89  30.0  2
 71C  Var_11    C05  C04  C02  O01  -137.54  30.0  2

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
 71C  chir_01  C33  N18  C34  C42  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
 71C  plan-1  C10  0.020
 71C  plan-1  C11  0.020
 71C  plan-1  C02  0.020
 71C  plan-1  C04  0.020
 71C  plan-1  C05  0.020
 71C  plan-1  C06  0.020
 71C  plan-1  C07  0.020
 71C  plan-1  C12  0.020
 71C  plan-1  C13  0.020
 71C  plan-1  C16  0.020
 71C  plan-1  H1   0.020
 71C  plan-1  H11  0.020
 71C  plan-2  C19  0.020
 71C  plan-2  C20  0.020
 71C  plan-2  C32  0.020
 71C  plan-2  C21  0.020
 71C  plan-2  C22  0.020
 71C  plan-2  C23  0.020
 71C  plan-2  C24  0.020
 71C  plan-2  O25  0.020
 71C  plan-2  H6   0.020
 71C  plan-2  H14  0.020
 71C  plan-2  H15  0.020
 71C  plan-2  H16  0.020
 71C  plan-3  C33  0.020
 71C  plan-3  C36  0.020
 71C  plan-3  C37  0.020
 71C  plan-3  C38  0.020
 71C  plan-3  C39  0.020
 71C  plan-3  C40  0.020
 71C  plan-3  C41  0.020
 71C  plan-3  C42  0.020
 71C  plan-3  H20  0.020
 71C  plan-3  H21  0.020
 71C  plan-3  H22  0.020
 71C  plan-3  H23  0.020
 71C  plan-4  C26  0.020
 71C  plan-4  C28  0.020
 71C  plan-4  C31  0.020
 71C  plan-4  O25  0.020
 71C  plan-4  C27  0.020
 71C  plan-4  C29  0.020
 71C  plan-4  C30  0.020
 71C  plan-4  H4   0.020
 71C  plan-4  H5   0.020
 71C  plan-4  H17  0.020
 71C  plan-4  H18  0.020
 71C  plan-4  H19  0.020
 71C  plan-5  C10  0.020
 71C  plan-5  C19  0.020
 71C  plan-5  C33  0.020
 71C  plan-5  C16  0.020
 71C  plan-5  O17  0.020
 71C  plan-5  N18  0.020
 71C  plan-6  O01  0.020
 71C  plan-6  C02  0.020
 71C  plan-6  O03  0.020
 71C  plan-6  C04  0.020
 71C  plan-6  H10  0.020
 71C  plan-7  C06  0.020
 71C  plan-7  C07  0.020
 71C  plan-7  O08  0.020
 71C  plan-7  O09  0.020
 71C  plan-7  H12  0.020
 71C  plan-8  C12  0.020
 71C  plan-8  C13  0.020
 71C  plan-8  O14  0.020
 71C  plan-8  O15  0.020
 71C  plan-8  H13  0.020

