# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Jul 30 08:11:51 2021
#   Inital geometry file: a 181 line input string
#   Ligand name: a 2 line input string
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: C[C@@H](NC(=O)c1ccc2n(Cc3ccc(cc3)c4ccccc4C(O)=O)c(C)c(C)c2c1)c5ccc(cc5)[N+]([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
 3K2  3K2  '4'-[(2,3-dimethyl-5-{[(1R)-1-(4-nitrophenyl)ethyl]carbamoyl}-1H-indol-1-yl)methyl]biphenyl-2-carboxylic acid'  ligand  70  41  .  2021-08-04  2022-11-17
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_3K2
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
 3K2  C01  C  CR6    0  -0.053  111.2236  64.1855  15.7152
 3K2  C02  C  CR16   0  -0.299  111.9506  64.0633  14.5159
 3K2  C03  C  CR16   0  -0.303  111.3208  63.9028  13.2991
 3K2  C04  C  CR56   0   0.352  109.9285  63.8403  13.2931
 3K2  C05  C  CR56   0   0.100  109.1770  63.9474  14.4822
 3K2  C06  C  CR16   0  -0.424  109.8361  64.1198  15.6972
 3K2  N07  N  NR5    0  -0.576  109.0483  63.6739  12.2655
 3K2  C08  C  CR5    0   0.303  107.7571  63.6920  12.7662
 3K2  C09  C  CR5    0  -0.076  107.7946  63.8484  14.1249
 3K2  C10  C  CH3    0  -0.757  106.6565  63.9071  15.0863
 3K2  C11  C  CH3    0  -0.747  106.5937  63.5415  11.8548
 3K2  C12  C  CH2    0  -0.377  109.3903  63.6329  10.8675
 3K2  C13  C  CR6    0   0.078  109.2239  64.9578  10.1611
 3K2  C14  C  C      0   0.540  111.9934  64.3562  16.9778
 3K2  O15  O  O      0  -0.484  113.1472  63.9640  17.0917
 3K2  N16  N  NH1    0  -0.661  111.3529  64.9748  17.9919
 3K2  C17  C  CH1    0  -0.139  111.9828  65.1963  19.2724
 3K2  C18  C  CR6    0   0.161  113.0984  66.2168  19.2069
 3K2  C19  C  CH3    0  -0.676  110.9280  65.6386  20.2825
 3K2  C20  C  CR16   0  -0.286  109.0814  64.9806   8.7778
 3K2  C21  C  CR16   0  -0.285  108.9639  66.1812   8.0952
 3K2  C22  C  CR6    0   0.060  108.9698  67.3927   8.7817
 3K2  C23  C  CR16   0  -0.277  109.1133  67.3673  10.1662
 3K2  C24  C  CR16   0  -0.273  109.2379  66.1670  10.8475
 3K2  C25  C  CR6    0   0.103  108.8919  68.6753   8.0492
 3K2  C26  C  CR16   0  -0.293  109.8261  68.9256   7.0458
 3K2  C27  C  CR16   0  -0.232  109.8531  70.1364   6.3710
 3K2  C28  C  CR16   0  -0.254  108.9498  71.1349   6.7038
 3K2  C29  C  CR16   0  -0.247  108.0162  70.9070   7.7017
 3K2  C30  C  CR6    0  -0.091  107.9679  69.6813   8.3648
 3K2  C31  C  CR16   0  -0.296  113.0554  67.2877  18.3195
 3K2  C32  C  CR16   0  -0.251  114.0543  68.2447  18.3122
 3K2  C33  C  CR6    0   0.234  115.1047  68.1268  19.2116
 3K2  C34  C  CR16   0  -0.252  115.1720  67.0705  20.1094
 3K2  C35  C  CR16   0  -0.299  114.1658  66.1219  20.0956
 3K2  N36  N  N      1   0.330  116.1562  69.1281  19.2108
 3K2  O37  O  O      0  -0.382  117.0343  69.0346  20.0370
 3K2  O38  O  O     -1  -0.382  116.1042  70.0093  18.3842
 3K2  C39  C  C      0   0.460  106.8528  69.4276   9.3176
 3K2  O40  O  OH1    0  -0.589  106.5547  70.5022  10.0380
 3K2  O41  O  O      0  -0.420  106.2629  68.3810   9.4077
 3K2  H1   H  HCR6   0   0.253  113.0308  64.1080  14.5469
 3K2  H2   H  HCR6   0   0.265  111.9039  63.8287  12.3901
 3K2  H3   H  HCR6   0   0.247  109.2564  64.1736  16.6116
 3K2  H4   H  HCH3   0   0.239  106.6837  63.0725  15.7900
 3K2  H5   H  HCH3   0   0.238  106.6851  64.8240  15.6788
 3K2  H6   H  HCH3   0   0.244  105.6910  63.8773  14.5837
 3K2  H7   H  HCH3   0   0.258  106.6352  62.6039  11.2969
 3K2  H8   H  HCH3   0   0.264  105.6640  63.5433  12.4188
 3K2  H9   H  HCH3   0   0.254  106.5387  64.3517  11.1243
 3K2  H10  H  HCH2   0   0.284  108.7874  62.8699  10.3720
 3K2  H11  H  HCH2   0   0.292  110.4246  63.2946  10.7804
 3K2  H12  H  HNH1   0   0.408  110.4659  65.4192  17.8194
 3K2  H13  H  HCH1   0   0.269  112.4105  64.2500  19.6133
 3K2  H14  H  HCH3   0   0.255  111.3776  65.7751  21.2646
 3K2  H15  H  HCH3   0   0.239  110.4728  66.5852  19.9867
 3K2  H16  H  HCH3   0   0.253  110.1428  64.8873  20.3698
 3K2  H17  H  HCR6   0   0.254  109.0550  64.0507   8.2217
 3K2  H18  H  HCR6   0   0.255  108.8463  66.1704   7.0185
 3K2  H19  H  HCR6   0   0.253  109.1480  68.2945  10.7260
 3K2  H20  H  HCR6   0   0.256  109.3468  66.1892  11.9245
 3K2  H21  H  HCR6   0   0.263  110.5582  68.1646   6.8072
 3K2  H22  H  HCR6   0   0.268  110.5890  70.3012   5.5950
 3K2  H23  H  HCR6   0   0.267  108.9674  72.0855   6.1881
 3K2  H24  H  HCR6   0   0.271  107.3019  71.6828   7.9424
 3K2  H25  H  HCR6   0   0.266  112.2408  67.3824  17.6135
 3K2  H26  H  HCR6   0   0.296  114.0044  69.0670  17.6138
 3K2  H27  H  HCR6   0   0.296  115.9920  66.9749  20.8059
 3K2  H28  H  HCR6   0   0.270  114.2166  65.2919  20.7894
 3K2  H29  H  HOH1   0   0.487  105.7788  70.3253  10.5915

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
 3K2  C28  C29  aromatic  1.385  0.020  1.385
 3K2  C28  C27  aromatic  1.387  0.020  1.387
 3K2  C29  C30  aromatic  1.394  0.020  1.394
 3K2  C27  C26  aromatic  1.386  0.020  1.386
 3K2  O41  C39  double    1.205  0.020  1.205
 3K2  C30  C39  single    1.489  0.020  1.489
 3K2  C30  C25  aromatic  1.402  0.020  1.402
 3K2  C26  C25  aromatic  1.394  0.020  1.394
 3K2  C39  O40  single    1.328  0.020  1.328
 3K2  C21  C20  aromatic  1.386  0.020  1.386
 3K2  C21  C22  aromatic  1.393  0.020  1.393
 3K2  C25  C22  single    1.479  0.020  1.479
 3K2  C20  C13  aromatic  1.391  0.020  1.391
 3K2  C22  C23  aromatic  1.392  0.020  1.392
 3K2  C13  C12  single    1.511  0.020  1.511
 3K2  C13  C24  aromatic  1.391  0.020  1.391
 3K2  C23  C24  aromatic  1.386  0.020  1.386
 3K2  C12  N07  single    1.440  0.020  1.440
 3K2  C11  C08  single    1.486  0.020  1.486
 3K2  N07  C08  aromatic  1.385  0.020  1.385
 3K2  N07  C04  aromatic  1.363  0.020  1.363
 3K2  C08  C09  aromatic  1.368  0.020  1.368
 3K2  C03  C04  aromatic  1.394  0.020  1.394
 3K2  C03  C02  aromatic  1.379  0.020  1.379
 3K2  C04  C05  aromatic  1.411  0.020  1.411
 3K2  C09  C05  aromatic  1.431  0.020  1.431
 3K2  C09  C10  single    1.491  0.020  1.491
 3K2  C02  C01  aromatic  1.408  0.020  1.408
 3K2  C05  C06  aromatic  1.393  0.020  1.393
 3K2  C01  C06  aromatic  1.389  0.020  1.389
 3K2  C01  C14  single    1.489  0.020  1.489
 3K2  O38  N36  single    1.209  0.020  1.209
 3K2  C14  O15  double    1.224  0.020  1.224
 3K2  C14  N16  single    1.350  0.020  1.350
 3K2  C32  C31  aromatic  1.383  0.020  1.383
 3K2  C32  C33  aromatic  1.388  0.020  1.388
 3K2  C31  C18  aromatic  1.391  0.020  1.391
 3K2  N36  C33  single    1.452  0.020  1.452
 3K2  N36  O37  double    1.209  0.020  1.209
 3K2  N16  C17  single    1.444  0.020  1.444
 3K2  C33  C34  aromatic  1.388  0.020  1.388
 3K2  C18  C17  single    1.513  0.020  1.513
 3K2  C18  C35  aromatic  1.392  0.020  1.392
 3K2  C17  C19  single    1.526  0.020  1.526
 3K2  C34  C35  aromatic  1.383  0.020  1.383
 3K2  C02  H1   single    0.930  0.020  1.080
 3K2  C03  H2   single    0.930  0.020  1.080
 3K2  C06  H3   single    0.930  0.020  1.080
 3K2  C10  H4   single    0.970  0.020  1.090
 3K2  C10  H5   single    0.970  0.020  1.090
 3K2  C10  H6   single    0.970  0.020  1.090
 3K2  C11  H7   single    0.970  0.020  1.090
 3K2  C11  H8   single    0.970  0.020  1.090
 3K2  C11  H9   single    0.970  0.020  1.090
 3K2  C12  H10  single    0.970  0.020  1.090
 3K2  C12  H11  single    0.970  0.020  1.090
 3K2  N16  H12  single    0.860  0.020  1.020
 3K2  C17  H13  single    0.970  0.020  1.090
 3K2  C19  H14  single    0.970  0.020  1.090
 3K2  C19  H15  single    0.970  0.020  1.090
 3K2  C19  H16  single    0.970  0.020  1.090
 3K2  C20  H17  single    0.930  0.020  1.080
 3K2  C21  H18  single    0.930  0.020  1.080
 3K2  C23  H19  single    0.930  0.020  1.080
 3K2  C24  H20  single    0.930  0.020  1.080
 3K2  C26  H21  single    0.930  0.020  1.080
 3K2  C27  H22  single    0.930  0.020  1.080
 3K2  C28  H23  single    0.930  0.020  1.080
 3K2  C29  H24  single    0.930  0.020  1.080
 3K2  C31  H25  single    0.930  0.020  1.080
 3K2  C32  H26  single    0.930  0.020  1.080
 3K2  C34  H27  single    0.930  0.020  1.080
 3K2  C35  H28  single    0.930  0.020  1.080
 3K2  O40  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
 3K2  C14  C01  C06  122.20  3.000
 3K2  C14  C01  C02  117.74  3.000
 3K2  C06  C01  C02  120.05  3.000
 3K2  H1   C02  C03  119.08  3.000
 3K2  H1   C02  C01  119.19  3.000
 3K2  C03  C02  C01  121.72  3.000
 3K2  H2   C03  C04  122.10  3.000
 3K2  H2   C03  C02  120.18  3.000
 3K2  C04  C03  C02  117.72  3.000
 3K2  N07  C04  C05  107.50  3.000
 3K2  C05  C04  C03  121.67  3.000
 3K2  N07  C04  C03  130.83  3.000
 3K2  C09  C05  C06  133.10  3.000
 3K2  C06  C05  C04  119.51  3.000
 3K2  C09  C05  C04  107.38  3.000
 3K2  H3   C06  C05  119.26  3.000
 3K2  H3   C06  C01  121.40  3.000
 3K2  C05  C06  C01  119.32  3.000
 3K2  C12  N07  C08  124.95  3.000
 3K2  C08  N07  C04  109.14  3.000
 3K2  C12  N07  C04  125.59  3.000
 3K2  C11  C08  C09  129.96  3.000
 3K2  C09  C08  N07  109.57  3.000
 3K2  C11  C08  N07  120.47  3.000
 3K2  C10  C09  C08  128.60  3.000
 3K2  C10  C09  C05  125.00  3.000
 3K2  C08  C09  C05  106.40  3.000
 3K2  H6   C10  H5   107.25  3.000
 3K2  H6   C10  H4   107.38  3.000
 3K2  H5   C10  H4   106.94  3.000
 3K2  H6   C10  C09  112.22  3.000
 3K2  H5   C10  C09  111.28  3.000
 3K2  H4   C10  C09  111.50  3.000
 3K2  H9   C11  H8   107.61  3.000
 3K2  H9   C11  H7   107.28  3.000
 3K2  H8   C11  H7   107.40  3.000
 3K2  H9   C11  C08  112.00  3.000
 3K2  H8   C11  C08  110.56  3.000
 3K2  H7   C11  C08  111.76  3.000
 3K2  H11  C12  H10  105.70  3.000
 3K2  H11  C12  C13  109.81  3.000
 3K2  H10  C12  C13  109.87  3.000
 3K2  H11  C12  N07  108.14  3.000
 3K2  H10  C12  N07  109.24  3.000
 3K2  C13  C12  N07  113.76  3.000
 3K2  C24  C13  C20  118.53  3.000
 3K2  C24  C13  C12  122.06  3.000
 3K2  C20  C13  C12  119.39  3.000
 3K2  N16  C14  O15  121.63  3.000
 3K2  N16  C14  C01  116.39  3.000
 3K2  O15  C14  C01  121.98  3.000
 3K2  H12  N16  C17  117.93  3.000
 3K2  H12  N16  C14  119.45  3.000
 3K2  C17  N16  C14  121.98  3.000
 3K2  H13  C17  C19  108.36  3.000
 3K2  H13  C17  C18  107.99  3.000
 3K2  C19  C17  C18  110.04  3.000
 3K2  H13  C17  N16  108.32  3.000
 3K2  C19  C17  N16  109.26  3.000
 3K2  C18  C17  N16  112.74  3.000
 3K2  C35  C18  C31  118.90  3.000
 3K2  C35  C18  C17  119.44  3.000
 3K2  C31  C18  C17  121.59  3.000
 3K2  H16  C19  H15  108.61  3.000
 3K2  H16  C19  H14  108.16  3.000
 3K2  H15  C19  H14  107.93  3.000
 3K2  H16  C19  C17  110.56  3.000
 3K2  H15  C19  C17  111.12  3.000
 3K2  H14  C19  C17  110.37  3.000
 3K2  H17  C20  C21  119.23  3.000
 3K2  H17  C20  C13  119.92  3.000
 3K2  C21  C20  C13  120.85  3.000
 3K2  H18  C21  C22  119.95  3.000
 3K2  H18  C21  C20  119.35  3.000
 3K2  C22  C21  C20  120.69  3.000
 3K2  C25  C22  C23  120.91  3.000
 3K2  C23  C22  C21  118.35  3.000
 3K2  C25  C22  C21  120.67  3.000
 3K2  H19  C23  C24  118.96  3.000
 3K2  H19  C23  C22  120.10  3.000
 3K2  C24  C23  C22  120.93  3.000
 3K2  H20  C24  C23  118.71  3.000
 3K2  H20  C24  C13  120.65  3.000
 3K2  C23  C24  C13  120.64  3.000
 3K2  C30  C25  C26  118.36  3.000
 3K2  C26  C25  C22  118.49  3.000
 3K2  C30  C25  C22  123.06  3.000
 3K2  H21  C26  C27  119.56  3.000
 3K2  H21  C26  C25  119.07  3.000
 3K2  C27  C26  C25  121.36  3.000
 3K2  H22  C27  C28  120.36  3.000
 3K2  H22  C27  C26  119.69  3.000
 3K2  C28  C27  C26  119.95  3.000
 3K2  H23  C28  C29  119.93  3.000
 3K2  H23  C28  C27  120.51  3.000
 3K2  C29  C28  C27  119.56  3.000
 3K2  H24  C29  C30  120.12  3.000
 3K2  H24  C29  C28  119.16  3.000
 3K2  C30  C29  C28  120.70  3.000
 3K2  C39  C30  C29  118.70  3.000
 3K2  C39  C30  C25  121.03  3.000
 3K2  C29  C30  C25  120.06  3.000
 3K2  H25  C31  C32  118.66  3.000
 3K2  H25  C31  C18  120.44  3.000
 3K2  C32  C31  C18  120.89  3.000
 3K2  H26  C32  C33  121.25  3.000
 3K2  H26  C32  C31  119.78  3.000
 3K2  C33  C32  C31  118.97  3.000
 3K2  N36  C33  C34  119.35  3.000
 3K2  C34  C33  C32  121.37  3.000
 3K2  N36  C33  C32  119.28  3.000
 3K2  H27  C34  C35  119.87  3.000
 3K2  H27  C34  C33  121.42  3.000
 3K2  C35  C34  C33  118.70  3.000
 3K2  H28  C35  C34  119.02  3.000
 3K2  H28  C35  C18  119.82  3.000
 3K2  C34  C35  C18  121.16  3.000
 3K2  O38  N36  O37  123.68  3.000
 3K2  O37  N36  C33  118.17  3.000
 3K2  O38  N36  C33  118.15  3.000
 3K2  O41  C39  O40  123.55  3.000
 3K2  O40  C39  C30  112.18  3.000
 3K2  O41  C39  C30  124.24  3.000
 3K2  H29  O40  C39  109.99  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
 3K2  CONST_01  C04  C03  C02  C01     0.00   0.0  0
 3K2  CONST_02  C04  C05  C06  C01     0.00   0.0  0
 3K2  CONST_03  C09  C05  C06  C01   180.00   0.0  0
 3K2  CONST_04  N07  C04  C03  C02   180.00   0.0  0
 3K2  CONST_05  C05  C04  C03  C02     0.00   0.0  0
 3K2  CONST_06  C05  C06  C01  C02     0.00   0.0  0
 3K2  CONST_07  C08  N07  C04  C03   180.00   0.0  0
 3K2  CONST_08  C09  C05  C04  C03   180.00   0.0  0
 3K2  CONST_09  C06  C05  C04  C03     0.00   0.0  0
 3K2  CONST_10  C06  C01  C02  C03     0.00   0.0  0
 3K2  CONST_11  C09  C08  N07  C04     0.00   0.0  0
 3K2  CONST_12  C08  C09  C05  C04     0.00   0.0  0
 3K2  CONST_13  C08  N07  C04  C05     0.00   0.0  0
 3K2  CONST_14  N07  C08  C09  C05     0.00   0.0  0
 3K2  CONST_15  N07  C04  C05  C06   180.00   0.0  0
 3K2  CONST_16  C08  C09  C05  C06   180.00   0.0  0
 3K2  CONST_17  C09  C05  C04  N07     0.00   0.0  0
 3K2  CONST_18  C22  C21  C20  C13     0.00   0.0  0
 3K2  CONST_19  C22  C23  C24  C13     0.00   0.0  0
 3K2  CONST_20  C33  C32  C31  C18     0.00   0.0  0
 3K2  CONST_21  C33  C34  C35  C18     0.00   0.0  0
 3K2  CONST_22  C25  C22  C21  C20   180.00   0.0  0
 3K2  CONST_23  C23  C22  C21  C20     0.00   0.0  0
 3K2  CONST_24  C23  C24  C13  C20     0.00   0.0  0
 3K2  CONST_25  C24  C13  C20  C21     0.00   0.0  0
 3K2  CONST_28  C24  C23  C22  C21     0.00   0.0  0
 3K2  CONST_29  C29  C30  C25  C22   180.00   0.0  0
 3K2  CONST_30  C27  C26  C25  C22   180.00   0.0  0
 3K2  CONST_33  C25  C22  C23  C24   180.00   0.0  0
 3K2  CONST_34  C28  C29  C30  C25     0.00   0.0  0
 3K2  CONST_35  C28  C27  C26  C25     0.00   0.0  0
 3K2  CONST_36  C29  C28  C27  C26     0.00   0.0  0
 3K2  CONST_37  C29  C30  C25  C26     0.00   0.0  0
 3K2  CONST_38  C30  C29  C28  C27     0.00   0.0  0
 3K2  CONST_39  C30  C25  C26  C27     0.00   0.0  0
 3K2  CONST_40  C34  C33  C32  C31     0.00   0.0  0
 3K2  CONST_41  C34  C35  C18  C31     0.00   0.0  0
 3K2  CONST_42  C35  C18  C31  C32     0.00   0.0  0
 3K2  CONST_43  C35  C34  C33  C32     0.00   0.0  0
 3K2  CONST_44  C12  N07  C04  C03     0.00   0.0  0
 3K2  CONST_45  C14  C01  C02  C03   180.00   0.0  0
 3K2  CONST_46  C11  C08  N07  C04   180.00   0.0  0
 3K2  CONST_47  C10  C09  C05  C04   180.00   0.0  0
 3K2  CONST_48  C12  N07  C04  C05   180.00   0.0  0
 3K2  CONST_49  C11  C08  C09  C05   180.00   0.0  0
 3K2  CONST_50  C14  C01  C06  C05   180.00   0.0  0
 3K2  CONST_51  C10  C09  C05  C06     0.00   0.0  0
 3K2  CONST_52  C10  C09  C08  N07   180.00   0.0  0
 3K2  CONST_53  C12  N07  C08  C09   180.00   0.0  0
 3K2  CONST_54  C21  C20  C13  C12   180.00   0.0  0
 3K2  CONST_55  C23  C24  C13  C12   180.00   0.0  0
 3K2  CONST_56  C32  C31  C18  C17   180.00   0.0  0
 3K2  CONST_57  C34  C35  C18  C17   180.00   0.0  0
 3K2  CONST_58  C39  C30  C25  C22     0.00   0.0  0
 3K2  CONST_59  C39  C30  C25  C26   180.00   0.0  0
 3K2  CONST_60  C39  C30  C29  C28   180.00   0.0  0
 3K2  CONST_61  N36  C33  C32  C31   180.00   0.0  0
 3K2  CONST_62  N36  C33  C34  C35   180.00   0.0  0
 3K2  CONST_63  H2   C03  C02  C01   180.00   0.0  0
 3K2  CONST_64  H3   C06  C01  C02   180.00   0.0  0
 3K2  CONST_65  H1   C02  C03  C04   180.00   0.0  0
 3K2  CONST_66  H18  C21  C20  C13   180.00   0.0  0
 3K2  CONST_67  H19  C23  C24  C13   180.00   0.0  0
 3K2  CONST_68  H26  C32  C31  C18   180.00   0.0  0
 3K2  CONST_69  H27  C34  C35  C18   180.00   0.0  0
 3K2  CONST_70  H20  C24  C13  C20   180.00   0.0  0
 3K2  CONST_71  H17  C20  C21  C22   180.00   0.0  0
 3K2  CONST_72  H21  C26  C25  C22     0.00   0.0  0
 3K2  CONST_73  H24  C29  C30  C25   180.00   0.0  0
 3K2  CONST_74  H22  C27  C26  C25   180.00   0.0  0
 3K2  CONST_75  H23  C28  C27  C26   180.00   0.0  0
 3K2  CONST_76  H28  C35  C18  C31   180.00   0.0  0
 3K2  CONST_77  H25  C31  C32  C33   180.00   0.0  0
 3K2  CONST_78  O38  N36  C33  C32     0.00   0.0  0
 3K2  CONST_79  O37  N36  C33  C32   180.00   0.0  0
 3K2  CONST_80  O38  N36  C33  C34   180.00   0.0  0
 3K2  CONST_81  O37  N36  C33  C34     0.00   0.0  0
 3K2  CONST_82  C17  N16  C14  C01   180.00   0.0  0
 3K2  CONST_83  H12  N16  C14  C01     0.00   0.0  0
 3K2  CONST_84  H29  O40  C39  C30   180.00   0.0  0
 3K2  CONST_85  C17  N16  C14  O15     0.00   0.0  0
 3K2  Var_01    C13  C12  N07  C04   -96.33  30.0  2
 3K2  Var_02    C20  C13  C12  N07  -158.74  30.0  1
 3K2  Var_03    O15  C14  C01  C02   -24.73  30.0  2
 3K2  Var_04    O41  C39  C30  C25   -35.87  30.0  2
 3K2  Var_05    H4   C10  C09  C05   -63.31  30.0  2
 3K2  Var_06    H7   C11  C08  N07    58.41  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
 3K2  chir_01  C17  N16  C18  C19  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
 3K2  plan-1  C12  0.020
 3K2  plan-1  C13  0.020
 3K2  plan-1  C20  0.020
 3K2  plan-1  C21  0.020
 3K2  plan-1  C22  0.020
 3K2  plan-1  C23  0.020
 3K2  plan-1  C24  0.020
 3K2  plan-1  C25  0.020
 3K2  plan-1  H17  0.020
 3K2  plan-1  H18  0.020
 3K2  plan-1  H19  0.020
 3K2  plan-1  H20  0.020
 3K2  plan-2  C22  0.020
 3K2  plan-2  C25  0.020
 3K2  plan-2  C26  0.020
 3K2  plan-2  C27  0.020
 3K2  plan-2  C28  0.020
 3K2  plan-2  C29  0.020
 3K2  plan-2  C30  0.020
 3K2  plan-2  C39  0.020
 3K2  plan-2  H21  0.020
 3K2  plan-2  H22  0.020
 3K2  plan-2  H23  0.020
 3K2  plan-2  H24  0.020
 3K2  plan-3  C17  0.020
 3K2  plan-3  C18  0.020
 3K2  plan-3  C31  0.020
 3K2  plan-3  C32  0.020
 3K2  plan-3  C33  0.020
 3K2  plan-3  C34  0.020
 3K2  plan-3  C35  0.020
 3K2  plan-3  N36  0.020
 3K2  plan-3  H25  0.020
 3K2  plan-3  H26  0.020
 3K2  plan-3  H27  0.020
 3K2  plan-3  H28  0.020
 3K2  plan-4  C01  0.020
 3K2  plan-4  C02  0.020
 3K2  plan-4  C03  0.020
 3K2  plan-4  C04  0.020
 3K2  plan-4  C05  0.020
 3K2  plan-4  C06  0.020
 3K2  plan-4  N07  0.020
 3K2  plan-4  C08  0.020
 3K2  plan-4  C09  0.020
 3K2  plan-4  C10  0.020
 3K2  plan-4  C11  0.020
 3K2  plan-4  C12  0.020
 3K2  plan-4  C14  0.020
 3K2  plan-4  H1   0.020
 3K2  plan-4  H2   0.020
 3K2  plan-4  H3   0.020
 3K2  plan-5  C01  0.020
 3K2  plan-5  C14  0.020
 3K2  plan-5  O15  0.020
 3K2  plan-5  N16  0.020
 3K2  plan-5  C17  0.020
 3K2  plan-5  H12  0.020
 3K2  plan-6  C33  0.020
 3K2  plan-6  N36  0.020
 3K2  plan-6  O37  0.020
 3K2  plan-6  O38  0.020
 3K2  plan-7  C30  0.020
 3K2  plan-7  C39  0.020
 3K2  plan-7  O40  0.020
 3K2  plan-7  O41  0.020
 3K2  plan-7  H29  0.020

