# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Jul 22 23:05:01 2021
#   Inital geometry file: a 154 line input string
#   Ligand name: 5-[4-cyclobutyl-1-[2-(4-piperidin-4-yloxyphenoxy)ethyl]imidazol-2-yl]-4-methyl-thieno[3,2-b]pyrrole
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Cn1c2ccsc2cc1c3nc(cn3CCOc4ccc(OC5CCNCC5)cc4)C6CCC6
#
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
 N4K  N4K  5-[4-cyclobutyl-1-[2-(4-piperidin-4-yloxyphenoxy)ethyl]imidazol-2-yl]-4-methyl-thieno[3,2-b]pyrrole  ligand  66  34  .  2022-07-22  2022-07-22
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

data_comp_N4K
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
 N4K  C13  C  CH2   0  -0.370   9.0929  -50.7859  -37.1250
 N4K  C14  C  CH2   0  -0.215   7.8202  -50.2196  -37.7352
 N4K  C22  C  CH2   0  -0.461   3.5900  -53.1952  -30.8656
 N4K  C23  C  CH2   0  -0.327   2.6387  -54.3415  -30.5135
 N4K  C30  C  CR55  0  -0.163   7.6444  -54.0161  -34.1633
 N4K  C31  C  CR55  0   0.359   6.9618  -54.8656  -35.0195
 N4K  C33  C  CR15  0  -0.489   5.9618  -55.4322  -33.0490
 N4K  C01  C  CH3   0  -0.528   6.8945  -55.3237  -37.4570
 N4K  C03  C  CR5   0   0.298   8.3898  -53.6901  -36.2350
 N4K  C04  C  CR5   0   0.401   9.1174  -53.3023  -37.4301
 N4K  C06  C  CR5   0   0.171  10.1990  -53.4291  -39.2807
 N4K  C07  C  C     0  -0.373  10.8090  -54.0692  -40.4713
 N4K  C08  C  C     0  -0.418  11.6857  -55.3280  -40.2693
 N4K  C09  C  C     0  -0.467  11.0564  -55.9304  -41.5384
 N4K  C10  C  C     0  -0.421   9.9029  -54.9220  -41.3929
 N4K  C11  C  CR15  0  -0.134  10.1783  -52.1091  -38.9278
 N4K  C16  C  CR6   0   0.371   6.1481  -51.1924  -36.3293
 N4K  C17  C  CR16  0  -0.325   5.2382  -52.2289  -36.1713
 N4K  C18  C  CR16  0  -0.333   4.6090  -52.4534  -34.9579
 N4K  C19  C  CR6   0   0.384   4.8842  -51.6394  -33.8624
 N4K  C21  C  CH1   0   0.036   3.5008  -52.8928  -32.3518
 N4K  C25  C  CH2   0  -0.324   1.1629  -53.7755  -32.3252
 N4K  C26  C  CH2   0  -0.473   2.0572  -52.6065  -32.7450
 N4K  C27  C  CR16  0  -0.348   5.7784  -50.5871  -34.0281
 N4K  C28  C  CR16  0  -0.342   6.4052  -50.3600  -35.2443
 N4K  C29  C  CR15  0  -0.439   8.5571  -53.2684  -34.9287
 N4K  C32  C  CR15  0  -0.195   5.9901  -55.6839  -34.3854
 N4K  N02  N  NR5   0  -0.553   7.4158  -54.6608  -36.2839
 N4K  N05  N  N     0  -0.463   9.5397  -54.1569  -38.3347
 N4K  N12  N  NR5   0  -0.452   9.4906  -52.0336  -37.7452
 N4K  N24  N  NH1   0  -0.572   1.2611  -54.1131  -30.9154
 N4K  O15  O  O2    0  -0.487   6.7044  -51.0630  -37.5640
 N4K  O20  O  O2    0  -0.502   4.3532  -51.7894  -32.6266
 N4K  S34  S  S2    0   0.170   7.0888  -54.2111  -32.5461
 N4K  H1   H  HCH2  0   0.284   8.9854  -50.9282  -36.0528
 N4K  H2   H  HCH2  0   0.285   9.8965  -50.0631  -37.2668
 N4K  H3   H  HCH2  0   0.266   7.9449  -50.1113  -38.8132
 N4K  H4   H  HCH2  0   0.241   7.6454  -49.2166  -37.3328
 N4K  H5   H  HCH2  0   0.233   4.6153  -53.4655  -30.5982
 N4K  H6   H  HCH2  0   0.227   3.3216  -52.3048  -30.2871
 N4K  H7   H  HCH2  0   0.217   2.9857  -55.2595  -31.0014
 N4K  H8   H  HCH2  0   0.244   2.6684  -54.5333  -29.4397
 N4K  H9   H  HCR5  0   0.290   5.3347  -55.9083  -32.3106
 N4K  H10  H  HCH3  0   0.251   5.8914  -55.6824  -37.2380
 N4K  H11  H  HCH3  0   0.256   6.8346  -54.6299  -38.2909
 N4K  H12  H  HCH3  0   0.253   7.5133  -56.1680  -37.7554
 N4K  H13  H  H     0   0.239  11.3475  -53.3201  -41.0570
 N4K  H14  H  H     0   0.225  11.3813  -55.8697  -39.3728
 N4K  H15  H  H     0   0.229  12.7672  -55.1893  -40.2466
 N4K  H16  H  H     0   0.226  10.8059  -56.9913  -41.5241
 N4K  H17  H  H     0   0.224  11.6617  -55.7305  -42.4239
 N4K  H18  H  H     0   0.229   9.5154  -54.4474  -42.2950
 N4K  H19  H  H     0   0.226   9.0668  -55.3416  -40.8312
 N4K  H20  H  HCR5  0   0.285  10.5904  -51.2326  -39.4018
 N4K  H21  H  HCR6  0   0.254   5.0214  -52.8814  -37.0083
 N4K  H22  H  HCR6  0   0.264   3.9193  -53.2827  -34.8923
 N4K  H23  H  HCH1  0   0.223   3.8611  -53.7779  -32.8931
 N4K  H24  H  HCH2  0   0.242   0.1217  -53.5531  -32.5646
 N4K  H25  H  HCH2  0   0.220   1.4337  -54.6627  -32.9082
 N4K  H26  H  HCH2  0   0.227   1.7239  -51.6922  -32.2428
 N4K  H27  H  HCH2  0   0.239   1.9623  -52.4358  -33.8209
 N4K  H28  H  HCR6  0   0.254   5.9999  -49.9388  -33.1890
 N4K  H29  H  HCR6  0   0.267   7.0971  -49.5309  -35.3075
 N4K  H30  H  HCR5  0   0.257   9.2701  -52.5383  -34.5826
 N4K  H31  H  HCR5  0   0.270   5.3575  -56.4134  -34.8705
 N4K  H32  H  HNH1  0   0.341   0.8822  -53.3488  -30.3674

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
 N4K  C09  C10  single    1.539  0.020  1.539
 N4K  C09  C08  single    1.539  0.020  1.539
 N4K  C10  C07  single    1.548  0.020  1.548
 N4K  C08  C07  single    1.547  0.020  1.547
 N4K  C07  C06  single    1.483  0.020  1.483
 N4K  C06  C11  aromatic  1.367  0.020  1.367
 N4K  C06  N05  aromatic  1.364  0.020  1.364
 N4K  C11  N12  aromatic  1.370  0.020  1.370
 N4K  N05  C04  aromatic  1.314  0.020  1.314
 N4K  N12  C04  aromatic  1.359  0.020  1.359
 N4K  N12  C13  single    1.449  0.020  1.449
 N4K  O15  C14  single    1.409  0.020  1.409
 N4K  O15  C16  single    1.360  0.020  1.360
 N4K  C04  C03  single    1.452  0.020  1.452
 N4K  C14  C13  single    1.521  0.020  1.521
 N4K  C01  N02  single    1.445  0.020  1.445
 N4K  C17  C16  aromatic  1.388  0.020  1.388
 N4K  C17  C18  aromatic  1.385  0.020  1.385
 N4K  C16  C28  aromatic  1.391  0.020  1.391
 N4K  C03  N02  aromatic  1.376  0.020  1.376
 N4K  C03  C29  aromatic  1.383  0.020  1.383
 N4K  N02  C31  aromatic  1.359  0.020  1.359
 N4K  C18  C19  aromatic  1.392  0.020  1.392
 N4K  C28  C27  aromatic  1.387  0.020  1.387
 N4K  C29  C30  aromatic  1.406  0.020  1.406
 N4K  C31  C30  aromatic  1.386  0.020  1.386
 N4K  C31  C32  aromatic  1.420  0.020  1.420
 N4K  C19  C27  aromatic  1.391  0.020  1.391
 N4K  C19  O20  single    1.353  0.020  1.353
 N4K  C30  S34  aromatic  1.721  0.020  1.721
 N4K  C32  C33  aromatic  1.360  0.020  1.360
 N4K  O20  C21  single    1.421  0.020  1.421
 N4K  C21  C26  single    1.523  0.020  1.523
 N4K  C21  C22  single    1.519  0.020  1.519
 N4K  C26  C25  single    1.531  0.020  1.531
 N4K  C33  S34  aromatic  1.736  0.020  1.736
 N4K  C25  N24  single    1.453  0.020  1.453
 N4K  C22  C23  single    1.531  0.020  1.531
 N4K  C23  N24  single    1.453  0.020  1.453
 N4K  C13  H1   single    0.970  0.020  1.090
 N4K  C13  H2   single    0.970  0.020  1.090
 N4K  C14  H3   single    0.970  0.020  1.090
 N4K  C14  H4   single    0.970  0.020  1.090
 N4K  C22  H5   single    0.970  0.020  1.090
 N4K  C22  H6   single    0.970  0.020  1.090
 N4K  C23  H7   single    0.970  0.020  1.090
 N4K  C23  H8   single    0.970  0.020  1.090
 N4K  C33  H9   single    0.930  0.020  1.080
 N4K  C01  H10  single    0.970  0.020  1.090
 N4K  C01  H11  single    0.970  0.020  1.090
 N4K  C01  H12  single    0.970  0.020  1.090
 N4K  C07  H13  single    0.970  0.020  1.090
 N4K  C08  H14  single    0.970  0.020  1.090
 N4K  C08  H15  single    0.970  0.020  1.090
 N4K  C09  H16  single    0.970  0.020  1.090
 N4K  C09  H17  single    0.970  0.020  1.090
 N4K  C10  H18  single    0.970  0.020  1.090
 N4K  C10  H19  single    0.970  0.020  1.090
 N4K  C11  H20  single    0.930  0.020  1.080
 N4K  C17  H21  single    0.930  0.020  1.080
 N4K  C18  H22  single    0.930  0.020  1.080
 N4K  C21  H23  single    0.970  0.020  1.090
 N4K  C25  H24  single    0.970  0.020  1.090
 N4K  C25  H25  single    0.970  0.020  1.090
 N4K  C26  H26  single    0.970  0.020  1.090
 N4K  C26  H27  single    0.970  0.020  1.090
 N4K  C27  H28  single    0.930  0.020  1.080
 N4K  C28  H29  single    0.930  0.020  1.080
 N4K  C29  H30  single    0.930  0.020  1.080
 N4K  C32  H31  single    0.930  0.020  1.080
 N4K  N24  H32  single    0.890  0.020  1.040

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
 N4K  H2   C13  H1   106.74  3.000
 N4K  H2   C13  N12  108.24  3.000
 N4K  H1   C13  N12  109.67  3.000
 N4K  H2   C13  C14  108.53  3.000
 N4K  H1   C13  C14  111.21  3.000
 N4K  N12  C13  C14  112.25  3.000
 N4K  H4   C14  H3   106.89  3.000
 N4K  H4   C14  O15  112.16  3.000
 N4K  H3   C14  O15  105.67  3.000
 N4K  H4   C14  C13  109.11  3.000
 N4K  H3   C14  C13  109.75  3.000
 N4K  O15  C14  C13  113.02  3.000
 N4K  H6   C22  H5   107.55  3.000
 N4K  H6   C22  C21  109.90  3.000
 N4K  H5   C22  C21  110.08  3.000
 N4K  H6   C22  C23  109.58  3.000
 N4K  H5   C22  C23  109.96  3.000
 N4K  C21  C22  C23  109.73  3.000
 N4K  H8   C23  H7   106.39  3.000
 N4K  H8   C23  N24  109.00  3.000
 N4K  H7   C23  N24  107.98  3.000
 N4K  H8   C23  C22  109.94  3.000
 N4K  H7   C23  C22  109.16  3.000
 N4K  N24  C23  C22  114.07  3.000
 N4K  S34  C30  C29  141.36  3.000
 N4K  S34  C30  C31  110.61  3.000
 N4K  C29  C30  C31  108.02  3.000
 N4K  N02  C31  C32  136.97  3.000
 N4K  C32  C31  C30  114.49  3.000
 N4K  N02  C31  C30  108.54  3.000
 N4K  H9   C33  S34  119.29  3.000
 N4K  H9   C33  C32  127.05  3.000
 N4K  S34  C33  C32  113.65  3.000
 N4K  H12  C01  H11  108.44  3.000
 N4K  H12  C01  H10  108.88  3.000
 N4K  H11  C01  H10  108.32  3.000
 N4K  H12  C01  N02  111.93  3.000
 N4K  H11  C01  N02  110.49  3.000
 N4K  H10  C01  N02  108.70  3.000
 N4K  N02  C03  C29  109.53  3.000
 N4K  C29  C03  C04  129.46  3.000
 N4K  N02  C03  C04  120.92  3.000
 N4K  N12  C04  N05  111.05  3.000
 N4K  N12  C04  C03  125.28  3.000
 N4K  N05  C04  C03  123.64  3.000
 N4K  N05  C06  C11  109.22  3.000
 N4K  N05  C06  C07  121.70  3.000
 N4K  C11  C06  C07  129.08  3.000
 N4K  H13  C07  C10  110.30  3.000
 N4K  H13  C07  C08  110.40  3.000
 N4K  C10  C07  C08   87.77  3.000
 N4K  H13  C07  C06  109.70  3.000
 N4K  C08  C07  C06  118.64  3.000
 N4K  C10  C07  C06  118.35  3.000
 N4K  H15  C08  H14  108.83  3.000
 N4K  H15  C08  C09  118.19  3.000
 N4K  H14  C08  C09  111.67  3.000
 N4K  H15  C08  C07  117.46  3.000
 N4K  H14  C08  C07  110.69  3.000
 N4K  C09  C08  C07   88.80  3.000
 N4K  H17  C09  H16  108.45  3.000
 N4K  H17  C09  C10  111.87  3.000
 N4K  H16  C09  C10  117.65  3.000
 N4K  H17  C09  C08  111.76  3.000
 N4K  H16  C09  C08  117.64  3.000
 N4K  C10  C09  C08   88.40  3.000
 N4K  H19  C10  H18  108.72  3.000
 N4K  H19  C10  C09  111.78  3.000
 N4K  H18  C10  C09  118.25  3.000
 N4K  H19  C10  C07  110.72  3.000
 N4K  H18  C10  C07  117.42  3.000
 N4K  C09  C10  C07   88.77  3.000
 N4K  H20  C11  N12  121.77  3.000
 N4K  H20  C11  C06  131.75  3.000
 N4K  N12  C11  C06  106.48  3.000
 N4K  O15  C16  C28  125.11  3.000
 N4K  C28  C16  C17  118.62  3.000
 N4K  O15  C16  C17  116.26  3.000
 N4K  H21  C17  C18  119.23  3.000
 N4K  H21  C17  C16  119.54  3.000
 N4K  C18  C17  C16  121.23  3.000
 N4K  H22  C18  C19  121.82  3.000
 N4K  H22  C18  C17  117.87  3.000
 N4K  C19  C18  C17  120.31  3.000
 N4K  O20  C19  C27  116.42  3.000
 N4K  O20  C19  C18  125.17  3.000
 N4K  C27  C19  C18  118.41  3.000
 N4K  H23  C21  O20  109.49  3.000
 N4K  H23  C21  C26  109.58  3.000
 N4K  O20  C21  C26  111.87  3.000
 N4K  H23  C21  C22  107.61  3.000
 N4K  C26  C21  C22  110.21  3.000
 N4K  O20  C21  C22  107.97  3.000
 N4K  H25  C25  H24  106.50  3.000
 N4K  H25  C25  N24  108.15  3.000
 N4K  H24  C25  N24  108.95  3.000
 N4K  H25  C25  C26  109.16  3.000
 N4K  H24  C25  C26  109.98  3.000
 N4K  N24  C25  C26  113.84  3.000
 N4K  H27  C26  H26  107.12  3.000
 N4K  H27  C26  C25  109.78  3.000
 N4K  H26  C26  C25  109.52  3.000
 N4K  H27  C26  C21  111.44  3.000
 N4K  H26  C26  C21  109.09  3.000
 N4K  C25  C26  C21  109.84  3.000
 N4K  H28  C27  C28  119.27  3.000
 N4K  H28  C27  C19  119.47  3.000
 N4K  C28  C27  C19  121.26  3.000
 N4K  H29  C28  C27  117.76  3.000
 N4K  H29  C28  C16  122.08  3.000
 N4K  C27  C28  C16  120.15  3.000
 N4K  H30  C29  C03  126.16  3.000
 N4K  H30  C29  C30  127.94  3.000
 N4K  C03  C29  C30  105.87  3.000
 N4K  H31  C32  C33  123.63  3.000
 N4K  H31  C32  C31  126.11  3.000
 N4K  C33  C32  C31  110.26  3.000
 N4K  C03  N02  C01  127.44  3.000
 N4K  C03  N02  C31  108.04  3.000
 N4K  C01  N02  C31  124.46  3.000
 N4K  C06  N05  C04  106.60  3.000
 N4K  C11  N12  C04  106.64  3.000
 N4K  C04  N12  C13  128.98  3.000
 N4K  C11  N12  C13  123.69  3.000
 N4K  H32  N24  C25  108.90  3.000
 N4K  H32  N24  C23  108.86  3.000
 N4K  C25  N24  C23  111.65  3.000
 N4K  C16  O15  C14  119.41  3.000
 N4K  C21  O20  C19  119.87  3.000
 N4K  C33  S34  C30   90.98  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
 N4K  CONST_01  C04  C03  C29  C30   180.00   0.0  0
 N4K  CONST_02  N02  C03  C29  C30     0.00   0.0  0
 N4K  CONST_03  C03  N02  C31  C30     0.00   0.0  0
 N4K  CONST_04  C33  C32  C31  C30     0.00   0.0  0
 N4K  CONST_05  C32  C33  S34  C30     0.00   0.0  0
 N4K  CONST_06  C04  C03  N02  C31   180.00   0.0  0
 N4K  CONST_07  C29  C03  N02  C31     0.00   0.0  0
 N4K  CONST_08  C03  C29  C30  C31     0.00   0.0  0
 N4K  CONST_09  C33  S34  C30  C31     0.00   0.0  0
 N4K  CONST_10  S34  C33  C32  C31     0.00   0.0  0
 N4K  CONST_11  N02  C31  C32  C33   180.00   0.0  0
 N4K  CONST_12  C29  C30  S34  C33   180.00   0.0  0
 N4K  CONST_13  C06  N05  C04  C03   180.00   0.0  0
 N4K  CONST_14  C11  N12  C04  C03   180.00   0.0  0
 N4K  CONST_15  C32  C31  N02  C03   180.00   0.0  0
 N4K  CONST_16  S34  C30  C29  C03   180.00   0.0  0
 N4K  CONST_17  C11  C06  N05  C04     0.00   0.0  0
 N4K  CONST_18  C06  C11  N12  C04     0.00   0.0  0
 N4K  CONST_19  N12  C04  N05  C06     0.00   0.0  0
 N4K  CONST_20  N05  C04  N12  C11     0.00   0.0  0
 N4K  CONST_21  C19  C18  C17  C16     0.00   0.0  0
 N4K  CONST_22  C19  C27  C28  C16     0.00   0.0  0
 N4K  CONST_23  C27  C28  C16  C17     0.00   0.0  0
 N4K  CONST_24  C27  C19  C18  C17     0.00   0.0  0
 N4K  CONST_25  C28  C16  C17  C18     0.00   0.0  0
 N4K  CONST_26  C28  C27  C19  C18     0.00   0.0  0
 N4K  CONST_29  N02  C31  C30  C29     0.00   0.0  0
 N4K  CONST_30  C32  C31  C30  C29   180.00   0.0  0
 N4K  CONST_31  S34  C30  C31  C32     0.00   0.0  0
 N4K  CONST_34  S34  C30  C31  N02   180.00   0.0  0
 N4K  CONST_35  N12  C11  C06  N05     0.00   0.0  0
 N4K  CONST_36  C07  C06  N05  C04   180.00   0.0  0
 N4K  CONST_37  N12  C11  C06  C07   180.00   0.0  0
 N4K  CONST_38  C06  C11  N12  C13   180.00   0.0  0
 N4K  CONST_39  N05  C04  N12  C13   180.00   0.0  0
 N4K  CONST_40  C03  C04  N12  C13     0.00   0.0  0
 N4K  CONST_41  C01  N02  C31  C30   180.00   0.0  0
 N4K  CONST_42  C04  C03  N02  C01     0.00   0.0  0
 N4K  CONST_43  C29  C03  N02  C01   180.00   0.0  0
 N4K  CONST_44  C32  C31  N02  C01     0.00   0.0  0
 N4K  CONST_45  O20  C19  C18  C17   180.00   0.0  0
 N4K  CONST_46  O15  C16  C17  C18   180.00   0.0  0
 N4K  CONST_47  O15  C16  C28  C27   180.00   0.0  0
 N4K  CONST_48  O20  C19  C27  C28   180.00   0.0  0
 N4K  CONST_49  H31  C32  C31  C30   180.00   0.0  0
 N4K  CONST_50  H9   C33  S34  C30   180.00   0.0  0
 N4K  CONST_51  H30  C29  C30  C31   180.00   0.0  0
 N4K  CONST_52  H20  C11  N12  C04   180.00   0.0  0
 N4K  CONST_53  H22  C18  C17  C16   180.00   0.0  0
 N4K  CONST_54  H28  C27  C28  C16   180.00   0.0  0
 N4K  CONST_55  H29  C28  C16  C17   180.00   0.0  0
 N4K  CONST_56  H21  C17  C18  C19   180.00   0.0  0
 N4K  Var_01    C25  N24  C23  C22    53.43  30.0  1
 N4K  Var_02    C26  C25  N24  C23   -53.38  30.0  1
 N4K  Var_03    C08  C09  C10  C07    18.80  30.0  1
 N4K  Var_04    N24  C25  C26  C21    54.85  30.0  1
 N4K  Var_05    N24  C23  C22  C21   -54.82  30.0  1
 N4K  Var_06    C27  C19  O20  C21  -175.82  30.0  1
 N4K  Var_07    C17  C16  O15  C14  -167.41  30.0  2
 N4K  Var_08    C11  N12  C13  C14    81.35  30.0  2
 N4K  Var_09    H10  C01  N02  C31    21.52  30.0  2
 N4K  Var_10    O15  C14  C13  N12    62.44  30.0  2
 N4K  Var_11    H3   C14  O15  C16  -168.09  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
 N4K  chir_01  C07  C10  C08  C06  positiv
 N4K  chir_02  C21  O20  C26  C22  positiv

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
 N4K  plan-1  C13  0.020
 N4K  plan-1  C03  0.020
 N4K  plan-1  C04  0.020
 N4K  plan-1  C06  0.020
 N4K  plan-1  C07  0.020
 N4K  plan-1  C11  0.020
 N4K  plan-1  N05  0.020
 N4K  plan-1  N12  0.020
 N4K  plan-1  H20  0.020
 N4K  plan-2  C16  0.020
 N4K  plan-2  C17  0.020
 N4K  plan-2  C18  0.020
 N4K  plan-2  C19  0.020
 N4K  plan-2  C27  0.020
 N4K  plan-2  C28  0.020
 N4K  plan-2  O15  0.020
 N4K  plan-2  O20  0.020
 N4K  plan-2  H21  0.020
 N4K  plan-2  H22  0.020
 N4K  plan-2  H28  0.020
 N4K  plan-2  H29  0.020
 N4K  plan-3  C30  0.020
 N4K  plan-3  C31  0.020
 N4K  plan-3  C33  0.020
 N4K  plan-3  C01  0.020
 N4K  plan-3  C03  0.020
 N4K  plan-3  C04  0.020
 N4K  plan-3  C29  0.020
 N4K  plan-3  C32  0.020
 N4K  plan-3  N02  0.020
 N4K  plan-3  S34  0.020
 N4K  plan-3  H9   0.020
 N4K  plan-3  H30  0.020
 N4K  plan-3  H31  0.020

