# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Apr 28 03:54:46 2020
#   Inital geometry file: a 168 line input string
#   Ligand name: 9-ethyl-6,6-dimethyl-8-[4-(morpholin-4-yl)piperidin-1-yl]-11-oxo-6,11-dihydro-5H-benzo[b]carbazole-3-carbonitrile
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCc1cc2C(=O)c3c([nH]c4cc(ccc34)C#N)C(C)(C)c2cc1N5CCC(CC5)N6CCOCC6
#
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
 EMH  EMH  9-ethyl-6,6-dimethyl-8-[4-(morpholin-4-yl)piperidin-1-yl]-11-oxo-6,11-dihydro-5H-benzo[b]carbazole-3-carbonitrile  ligand  70  36  .  2021-08-08  2021-08-08  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_EMH
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
 EMH  C4    C  CR16  0  -0.355   -6.2563  -1.4310  -0.2210
 EMH  C5    C  CR6   0  -0.011   -7.9708   0.2631   0.0144
 EMH  C6    C  CR16  0  -0.246   -7.5874  -1.0817  -0.1483
 EMH  C7    C  CR56  0  -0.173   -3.8664  -0.4024  -0.1709
 EMH  C8    C  CR56  0   0.482   -3.4695   0.9046  -0.0434
 EMH  C10   C  CR6   0   0.319    1.2331  -0.4688  -0.2381
 EMH  C13   C  CR16  0  -0.353   -0.5243  -2.0831  -0.3437
 EMH  C15   C  CR66  0  -0.105   -1.4945  -1.0808  -0.2678
 EMH  C17   C  CR6   0  -0.346   -2.0703   1.4207  -0.0535
 EMH  C21   C  CH3   0  -0.585   -1.8230   2.2186   1.2385
 EMH  C22   C  CH3   0  -0.580   -1.8987   2.3349  -1.2822
 EMH  C24   C  CH3   0  -0.636    2.2876  -3.1832   1.2010
 EMH  C26   C  CH1   0  -0.057    5.3515   0.6756  -0.4726
 EMH  C28   C  CH2   0  -0.412    4.7855  -0.4926  -1.2743
 EMH  N19   N  NS    0  -0.251  -10.4819   0.8277   0.1620
 EMH  C18   C  CSP   0   0.038   -9.3573   0.5818   0.0933
 EMH  C3    C  CR16  0  -0.271   -7.0321   1.2863   0.1042
 EMH  C1    C  CR56  0   0.348   -5.7025   0.9178   0.0225
 EMH  C2    C  CR56  0   0.141   -5.2938  -0.4236  -0.1362
 EMH  N9    N  NR15  0  -0.773   -4.5677   1.6917   0.0733
 EMH  C14   C  CR66  0   0.226   -1.0959   0.2529  -0.1479
 EMH  C16   C  CR6   0   0.298   -2.9201  -1.4884  -0.2987
 EMH  O20   O  O     0  -0.379   -3.2688  -2.6487  -0.4174
 EMH  C12   C  CR16  0  -0.373    0.2679   0.5282  -0.1456
 EMH  C11   C  CR6   0   0.105    0.8293  -1.8169  -0.3147
 EMH  C23   C  CH2   0  -0.493    1.8141  -2.9530  -0.2327
 EMH  N25   N  NT    0  -0.495    2.6022  -0.1710  -0.2265
 EMH  C29   C  CH2   0  -0.297    3.0433   1.0060   0.4913
 EMH  C27   C  CH2   0  -0.436    4.5288   0.8835   0.8046
 EMH  C30   C  CH2   0  -0.315    3.2953  -0.3095  -1.4999
 EMH  N31   N  NT    0  -0.420    6.7860   0.5475  -0.2799
 EMH  C32   C  CH2   0  -0.292    7.4617   1.7910   0.0250
 EMH  C34   C  CH2   0  -0.161    8.9649   1.5813  -0.0438
 EMH  O36   O  O2    0  -0.458    9.3864   0.5625   0.8275
 EMH  C35   C  CH2   0  -0.158    8.7240  -0.6452   0.5475
 EMH  C33   C  CH2   0  -0.306    7.2158  -0.4903   0.6359
 EMH  H4    H  HCR6  0   0.269   -5.9617  -2.4635  -0.3413
 EMH  H6    H  HCR6  0   0.255   -8.3518  -1.8437  -0.2120
 EMH  H13   H  HCR6  0   0.247   -0.8605  -3.1120  -0.3989
 EMH  H21   H  HCH3  0   0.245   -1.9304   1.5887   2.1202
 EMH  H21A  H  HCH3  0   0.242   -0.8241   2.6500   1.2486
 EMH  H21B  H  HCH3  0   0.211   -2.5197   3.0525   1.3325
 EMH  H22   H  HCH3  0   0.212   -2.5994   3.1708  -1.2643
 EMH  H22A  H  HCH3  0   0.241   -0.8988   2.7640  -1.3095
 EMH  H22B  H  HCH3  0   0.245   -2.0544   1.7848  -2.2090
 EMH  H24   H  HCH3  0   0.219    1.4536  -3.4480   1.8514
 EMH  H24A  H  HCH3  0   0.223    3.0155  -3.9936   1.2422
 EMH  H24B  H  HCH3  0   0.227    2.7606  -2.2870   1.6005
 EMH  H26   H  HCH1  0   0.207    5.2165   1.5701  -1.0951
 EMH  H28   H  HCH2  0   0.241    5.2991  -0.5576  -2.2346
 EMH  H28A  H  HCH2  0   0.215    4.9445  -1.4414  -0.7545
 EMH  H3    H  HCR6  0   0.252   -7.3404   2.3129   0.2478
 EMH  H12   H  HCR6  0   0.225    0.5994   1.5572  -0.0827
 EMH  H23   H  HCH2  0   0.233    2.6818  -2.7865  -0.8705
 EMH  H23A  H  HCH2  0   0.233    1.3377  -3.8610  -0.6080
 EMH  H29   H  HCH2  0   0.185    2.8664   1.9335  -0.0806
 EMH  H29A  H  HCH2  0   0.241    2.4752   1.0909   1.4195
 EMH  H27   H  HCH2  0   0.223    4.6675   0.0404   1.4868
 EMH  H27A  H  HCH2  0   0.225    4.8601   1.7832   1.3293
 EMH  H30   H  HCH2  0   0.208    3.1211   0.5793  -2.1287
 EMH  H30A  H  HCH2  0   0.247    2.8879  -1.1546  -2.0529
 EMH  H32   H  HCH2  0   0.216    7.1804   2.5479  -0.7125
 EMH  H32A  H  HCH2  0   0.188    7.1982   2.1914   1.0193
 EMH  H34   H  HCH2  0   0.189    9.2442   1.3443  -1.0809
 EMH  H34A  H  HCH2  0   0.216    9.4894   2.4933   0.2468
 EMH  H35   H  HCH2  0   0.189    8.9867  -1.0089  -0.4568
 EMH  H35A  H  HCH2  0   0.216    9.0718  -1.3806   1.2752
 EMH  H33   H  HCH2  0   0.194    6.9395  -0.2774   1.6820
 EMH  H33A  H  HCH2  0   0.224    6.7539  -1.4426   0.3671
 EMH  H9    H  HNR5  0   0.380   -4.5557   2.6899   0.1926

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
 EMH  C4   C6    aromatic  1.378  0.020  1.378
 EMH  C4   C2    aromatic  1.396  0.020  1.396
 EMH  C5   C6    aromatic  1.408  0.020  1.408
 EMH  C5   C18   single    1.425  0.020  1.425
 EMH  C5   C3    aromatic  1.391  0.020  1.391
 EMH  C7   C8    aromatic  1.372  0.020  1.372
 EMH  C7   C2    aromatic  1.428  0.020  1.428
 EMH  C7   C16   single    1.446  0.020  1.446
 EMH  C8   C17   single    1.491  0.020  1.491
 EMH  C8   N9    aromatic  1.356  0.020  1.356
 EMH  C10  C12   aromatic  1.391  0.020  1.391
 EMH  C10  C11   aromatic  1.409  0.020  1.409
 EMH  C10  N25   single    1.401  0.020  1.401
 EMH  C13  C15   aromatic  1.397  0.020  1.397
 EMH  C13  C11   aromatic  1.380  0.020  1.380
 EMH  C15  C14   aromatic  1.397  0.020  1.397
 EMH  C15  C16   single    1.483  0.020  1.483
 EMH  C17  C21   single    1.539  0.020  1.539
 EMH  C17  C22   single    1.541  0.020  1.541
 EMH  C17  C14   single    1.524  0.020  1.524
 EMH  C24  C23   single    1.527  0.020  1.527
 EMH  C26  C28   single    1.526  0.020  1.526
 EMH  C26  C27   single    1.533  0.020  1.533
 EMH  C26  N31   single    1.453  0.020  1.453
 EMH  C28  C30   single    1.518  0.020  1.518
 EMH  N19  C18   triple    1.153  0.020  1.153
 EMH  C3   C1    aromatic  1.382  0.020  1.382
 EMH  C1   C2    aromatic  1.411  0.020  1.411
 EMH  C1   N9    aromatic  1.375  0.020  1.375
 EMH  C14  C12   aromatic  1.391  0.020  1.391
 EMH  C16  O20   double    1.217  0.020  1.217
 EMH  C11  C23   single    1.506  0.020  1.506
 EMH  N25  C29   single    1.447  0.020  1.447
 EMH  N25  C30   single    1.456  0.020  1.456
 EMH  C29  C27   single    1.523  0.020  1.523
 EMH  N31  C32   single    1.448  0.020  1.448
 EMH  N31  C33   single    1.449  0.020  1.449
 EMH  C32  C34   single    1.519  0.020  1.519
 EMH  C34  O36   single    1.405  0.020  1.405
 EMH  O36  C35   single    1.406  0.020  1.406
 EMH  C35  C33   single    1.519  0.020  1.519
 EMH  C4   H4    single    0.930  0.020  1.080
 EMH  C6   H6    single    0.930  0.020  1.080
 EMH  C13  H13   single    0.930  0.020  1.080
 EMH  C21  H21   single    0.970  0.020  1.090
 EMH  C21  H21A  single    0.970  0.020  1.090
 EMH  C21  H21B  single    0.970  0.020  1.090
 EMH  C22  H22   single    0.970  0.020  1.090
 EMH  C22  H22A  single    0.970  0.020  1.090
 EMH  C22  H22B  single    0.970  0.020  1.090
 EMH  C24  H24   single    0.970  0.020  1.090
 EMH  C24  H24A  single    0.970  0.020  1.090
 EMH  C24  H24B  single    0.970  0.020  1.090
 EMH  C26  H26   single    0.970  0.020  1.090
 EMH  C28  H28   single    0.970  0.020  1.090
 EMH  C28  H28A  single    0.970  0.020  1.090
 EMH  C3   H3    single    0.930  0.020  1.080
 EMH  C12  H12   single    0.930  0.020  1.080
 EMH  C23  H23   single    0.970  0.020  1.090
 EMH  C23  H23A  single    0.970  0.020  1.090
 EMH  C29  H29   single    0.970  0.020  1.090
 EMH  C29  H29A  single    0.970  0.020  1.090
 EMH  C27  H27   single    0.970  0.020  1.090
 EMH  C27  H27A  single    0.970  0.020  1.090
 EMH  C30  H30   single    0.970  0.020  1.090
 EMH  C30  H30A  single    0.970  0.020  1.090
 EMH  C32  H32   single    0.970  0.020  1.090
 EMH  C32  H32A  single    0.970  0.020  1.090
 EMH  C34  H34   single    0.970  0.020  1.090
 EMH  C34  H34A  single    0.970  0.020  1.090
 EMH  C35  H35   single    0.970  0.020  1.090
 EMH  C35  H35A  single    0.970  0.020  1.090
 EMH  C33  H33   single    0.970  0.020  1.090
 EMH  C33  H33A  single    0.970  0.020  1.090
 EMH  N9   H9    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
 EMH  H4    C4   C2    120.56  3.000
 EMH  H4    C4   C6    120.76  3.000
 EMH  C2    C4   C6    118.68  3.000
 EMH  C3    C5   C18   119.23  3.000
 EMH  C3    C5   C6    121.75  3.000
 EMH  C18   C5   C6    119.01  3.000
 EMH  H6    C6   C5    119.18  3.000
 EMH  H6    C6   C4    120.08  3.000
 EMH  C5    C6   C4    120.74  3.000
 EMH  C16   C7   C2    130.17  3.000
 EMH  C16   C7   C8    122.30  3.000
 EMH  C2    C7   C8    107.52  3.000
 EMH  N9    C8   C17   124.02  3.000
 EMH  N9    C8   C7    109.07  3.000
 EMH  C17   C8   C7    126.90  3.000
 EMH  N25   C10  C11   118.93  3.000
 EMH  N25   C10  C12   121.68  3.000
 EMH  C11   C10  C12   119.38  3.000
 EMH  H13   C13  C11   119.25  3.000
 EMH  H13   C13  C15   117.93  3.000
 EMH  C11   C13  C15   122.80  3.000
 EMH  C16   C15  C14   122.57  3.000
 EMH  C16   C15  C13   117.99  3.000
 EMH  C14   C15  C13   119.43  3.000
 EMH  C14   C17  C22   109.51  3.000
 EMH  C14   C17  C21   110.28  3.000
 EMH  C22   C17  C21   110.12  3.000
 EMH  C14   C17  C8    109.58  3.000
 EMH  C22   C17  C8    108.37  3.000
 EMH  C21   C17  C8    108.94  3.000
 EMH  H21B  C21  H21A  106.41  3.000
 EMH  H21B  C21  H21   108.03  3.000
 EMH  H21A  C21  H21   108.20  3.000
 EMH  H21B  C21  C17   111.48  3.000
 EMH  H21A  C21  C17   111.16  3.000
 EMH  H21   C21  C17   111.35  3.000
 EMH  H22B  C22  H22A  108.01  3.000
 EMH  H22B  C22  H22   108.02  3.000
 EMH  H22A  C22  H22   106.76  3.000
 EMH  H22B  C22  C17   111.29  3.000
 EMH  H22A  C22  C17   110.86  3.000
 EMH  H22   C22  C17   111.71  3.000
 EMH  H24B  C24  H24A  107.92  3.000
 EMH  H24B  C24  H24   108.25  3.000
 EMH  H24A  C24  H24   107.92  3.000
 EMH  H24B  C24  C23   110.79  3.000
 EMH  H24A  C24  C23   110.76  3.000
 EMH  H24   C24  C23   111.07  3.000
 EMH  H26   C26  N31   105.57  3.000
 EMH  H26   C26  C27   107.21  3.000
 EMH  N31   C26  C27   115.55  3.000
 EMH  H26   C26  C28   106.27  3.000
 EMH  N31   C26  C28   111.62  3.000
 EMH  C27   C26  C28   110.02  3.000
 EMH  H28A  C28  H28   107.36  3.000
 EMH  H28A  C28  C30   108.54  3.000
 EMH  H28   C28  C30   109.78  3.000
 EMH  H28A  C28  C26   111.14  3.000
 EMH  H28   C28  C26   109.48  3.000
 EMH  C30   C28  C26   110.48  3.000
 EMH  N19   C18  C5    180.00  3.000
 EMH  H3    C3   C1    122.36  3.000
 EMH  H3    C3   C5    120.95  3.000
 EMH  C1    C3   C5    116.68  3.000
 EMH  N9    C1   C2    107.48  3.000
 EMH  N9    C1   C3    129.93  3.000
 EMH  C2    C1   C3    122.59  3.000
 EMH  C1    C2   C7    106.15  3.000
 EMH  C1    C2   C4    119.55  3.000
 EMH  C7    C2   C4    134.31  3.000
 EMH  H9    N9   C1    124.98  3.000
 EMH  H9    N9   C8    125.22  3.000
 EMH  C1    N9   C8    109.79  3.000
 EMH  C12   C14  C17   118.36  3.000
 EMH  C12   C14  C15   117.95  3.000
 EMH  C17   C14  C15   123.67  3.000
 EMH  O20   C16  C15   122.64  3.000
 EMH  O20   C16  C7    122.48  3.000
 EMH  C15   C16  C7    114.88  3.000
 EMH  H12   C12  C14   119.22  3.000
 EMH  H12   C12  C10   118.20  3.000
 EMH  C14   C12  C10   122.57  3.000
 EMH  C23   C11  C13   119.81  3.000
 EMH  C23   C11  C10   122.10  3.000
 EMH  C13   C11  C10   117.82  3.000
 EMH  H23A  C23  H23   105.86  3.000
 EMH  H23A  C23  C11   108.87  3.000
 EMH  H23   C23  C11   111.94  3.000
 EMH  H23A  C23  C24   109.42  3.000
 EMH  H23   C23  C24   109.00  3.000
 EMH  C11   C23  C24   111.56  3.000
 EMH  C30   N25  C29   111.46  3.000
 EMH  C30   N25  C10   115.95  3.000
 EMH  C29   N25  C10   118.34  3.000
 EMH  H29A  C29  H29   106.96  3.000
 EMH  H29A  C29  C27   109.82  3.000
 EMH  H29   C29  C27   109.30  3.000
 EMH  H29A  C29  N25   109.04  3.000
 EMH  H29   C29  N25   112.18  3.000
 EMH  C27   C29  N25   109.50  3.000
 EMH  H27A  C27  H27   107.26  3.000
 EMH  H27A  C27  C29   109.15  3.000
 EMH  H27   C27  C29   108.31  3.000
 EMH  H27A  C27  C26   110.42  3.000
 EMH  H27   C27  C26   110.31  3.000
 EMH  C29   C27  C26   111.28  3.000
 EMH  H30A  C30  H30   106.07  3.000
 EMH  H30A  C30  N25   109.87  3.000
 EMH  H30   C30  N25   110.29  3.000
 EMH  H30A  C30  C28   110.43  3.000
 EMH  H30   C30  C28   109.70  3.000
 EMH  N25   C30  C28   110.40  3.000
 EMH  C33   N31  C32   110.10  3.000
 EMH  C33   N31  C26   116.08  3.000
 EMH  C32   N31  C26   114.39  3.000
 EMH  H32A  C32  H32   107.16  3.000
 EMH  H32A  C32  C34   109.09  3.000
 EMH  H32   C32  C34   108.63  3.000
 EMH  H32A  C32  N31   112.95  3.000
 EMH  H32   C32  N31   109.41  3.000
 EMH  C34   C32  N31   109.49  3.000
 EMH  H34A  C34  H34   108.00  3.000
 EMH  H34A  C34  O36   107.25  3.000
 EMH  H34   C34  O36   110.62  3.000
 EMH  H34A  C34  C32   110.37  3.000
 EMH  H34   C34  C32   108.89  3.000
 EMH  O36   C34  C32   111.64  3.000
 EMH  C35   O36  C34   110.98  3.000
 EMH  H35A  C35  H35   108.05  3.000
 EMH  H35A  C35  C33   110.27  3.000
 EMH  H35   C35  C33   108.91  3.000
 EMH  H35A  C35  O36   107.21  3.000
 EMH  H35   C35  O36   110.69  3.000
 EMH  C33   C35  O36   111.64  3.000
 EMH  H33A  C33  H33   107.21  3.000
 EMH  H33A  C33  C35   108.47  3.000
 EMH  H33   C33  C35   108.88  3.000
 EMH  H33A  C33  N31   110.09  3.000
 EMH  H33   C33  N31   112.76  3.000
 EMH  C35   C33  N31   109.32  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
 EMH  CONST_01  C3   C5   C6   C4      0.00   0.0  0
 EMH  CONST_02  C8   C7   C2   C4    180.00   0.0  0
 EMH  CONST_03  C3   C1   C2   C4      0.00   0.0  0
 EMH  CONST_04  N9   C1   C2   C4    180.00   0.0  0
 EMH  CONST_05  C2   C4   C6   C5      0.00   0.0  0
 EMH  CONST_06  C2   C1   C3   C5      0.00   0.0  0
 EMH  CONST_07  N9   C1   C3   C5    180.00   0.0  0
 EMH  CONST_08  C7   C2   C4   C6    180.00   0.0  0
 EMH  CONST_09  C1   C2   C4   C6      0.00   0.0  0
 EMH  CONST_10  C1   C3   C5   C6      0.00   0.0  0
 EMH  CONST_11  C1   N9   C8   C7      0.00   0.0  0
 EMH  CONST_12  C3   C1   C2   C7    180.00   0.0  0
 EMH  CONST_13  N9   C1   C2   C7      0.00   0.0  0
 EMH  CONST_14  C1   C2   C7   C8      0.00   0.0  0
 EMH  CONST_15  C3   C1   N9   C8    180.00   0.0  0
 EMH  CONST_16  C2   C1   N9   C8      0.00   0.0  0
 EMH  CONST_17  C15  C14  C12  C10     0.00   0.0  0
 EMH  CONST_18  C15  C13  C11  C10     0.00   0.0  0
 EMH  CONST_19  C12  C14  C15  C13     0.00   0.0  0
 EMH  CONST_20  C12  C10  C11  C13     0.00   0.0  0
 EMH  CONST_21  N9   C8   C7   C2      0.00   0.0  0
 EMH  CONST_22  C11  C13  C15  C14     0.00   0.0  0
 EMH  CONST_23  C11  C10  C12  C14     0.00   0.0  0
 EMH  CONST_24  N25  C10  C11  C13   180.00   0.0  0
 EMH  CONST_25  N25  C10  C12  C14   180.00   0.0  0
 EMH  CONST_26  C18  C5   C6   C4    180.00   0.0  0
 EMH  CONST_27  C23  C11  C13  C15   180.00   0.0  0
 EMH  CONST_28  C1   C3   C5   C18   180.00   0.0  0
 EMH  CONST_29  C23  C11  C10  C12   180.00   0.0  0
 EMH  CONST_30  N25  C10  C11  C23     0.00   0.0  0
 EMH  CONST_31  H4   C4   C6   C5    180.00   0.0  0
 EMH  CONST_32  H3   C3   C5   C6    180.00   0.0  0
 EMH  CONST_33  H9   N9   C8   C7    180.00   0.0  0
 EMH  CONST_34  H13  C13  C11  C10   180.00   0.0  0
 EMH  CONST_35  H12  C12  C14  C15   180.00   0.0  0
 EMH  CONST_36  H6   C6   C5   C3    180.00   0.0  0
 EMH  Var_01    C14  C17  C8   C7     -3.33  30.0  1
 EMH  Var_02    C13  C15  C16  C7    178.02  30.0  1
 EMH  Var_03    C15  C16  C7   C8      0.57  30.0  1
 EMH  Var_04    C15  C14  C17  C8      2.70  30.0  1
 EMH  Var_05    C27  C29  N25  C10   159.90  30.0  1
 EMH  Var_06    C28  C30  N25  C10  -158.13  30.0  1
 EMH  Var_07    N25  C30  C28  C26   -57.04  30.0  1
 EMH  Var_08    N25  C29  C27  C26    56.81  30.0  1
 EMH  Var_09    C34  C32  N31  C26  -169.86  30.0  1
 EMH  Var_10    C35  C33  N31  C26   170.62  30.0  1
 EMH  Var_11    O36  C34  C32  N31   -57.16  30.0  1
 EMH  Var_12    O36  C35  C33  N31    57.47  30.0  1
 EMH  Var_13    C33  C35  O36  C34   -57.38  30.0  1
 EMH  Var_14    C24  C23  C11  C10    75.97  30.0  2
 EMH  Var_15    H21  C21  C17  C8     61.80  30.0  3
 EMH  Var_16    H22  C22  C17  C8     59.00  30.0  3
 EMH  Var_17    H24  C24  C23  C11    61.31  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
 EMH  chir_01  C26  C28  C27  N31  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
 EMH  plan-1  C7   0.020
 EMH  plan-1  C15  0.020
 EMH  plan-1  C16  0.020
 EMH  plan-1  O20  0.020
 EMH  plan-2  C4   0.020
 EMH  plan-2  C5   0.020
 EMH  plan-2  C6   0.020
 EMH  plan-2  C7   0.020
 EMH  plan-2  C8   0.020
 EMH  plan-2  C17  0.020
 EMH  plan-2  N19  0.020
 EMH  plan-2  C18  0.020
 EMH  plan-2  C3   0.020
 EMH  plan-2  C1   0.020
 EMH  plan-2  C2   0.020
 EMH  plan-2  N9   0.020
 EMH  plan-2  C16  0.020
 EMH  plan-2  H4   0.020
 EMH  plan-2  H6   0.020
 EMH  plan-2  H3   0.020
 EMH  plan-2  H9   0.020
 EMH  plan-3  C10  0.020
 EMH  plan-3  C13  0.020
 EMH  plan-3  C15  0.020
 EMH  plan-3  C17  0.020
 EMH  plan-3  C14  0.020
 EMH  plan-3  C16  0.020
 EMH  plan-3  C12  0.020
 EMH  plan-3  C11  0.020
 EMH  plan-3  C23  0.020
 EMH  plan-3  N25  0.020
 EMH  plan-3  H13  0.020
 EMH  plan-3  H12  0.020

