# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Apr 28 17:18:50 2020
#   Inital geometry file: a 163 line input string
#   Ligand name: 2-[5-[5-chloranyl-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxidanylidene-1~{H}-isoindol-2-yl]-~{N}-(2-phenylpropan-2-yl)ethanamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(C)(NC(=O)CN1Cc2ccc(cc2C1=O)c3nc(NC4CCOCC4)ncc3Cl)c5ccccc5
#
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
 ESW  ESW  2-[5-[5-chloranyl-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxidanylidene-1~{H}-isoindol-2-yl]-~{N}-(2-phenylpropan-2-yl)ethanamide  ligand  67  37  .  2021-08-08  2021-08-08  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_ESW
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
 ESW  C1   C   CH3   0  -0.669   6.0227   2.6740   0.9795
 ESW  C2   C   CT    0   0.070   6.5091   1.2328   0.8330
 ESW  C3   C   CH3   0  -0.645   6.5801   0.5742   2.2177
 ESW  N4   N   NH1   0  -0.660   5.6122   0.4888  -0.0633
 ESW  C5   C   C     0   0.557   4.3275   0.1717   0.1541
 ESW  C7   C   CH2   0  -0.443   3.6871  -0.5698  -1.0225
 ESW  C10  C   CR56  0   0.082   0.6348  -2.2168   0.1849
 ESW  C11  C   CR16  0  -0.305  -0.2165  -3.1200   0.7952
 ESW  C12  C   CR16  0  -0.266  -1.5826  -2.8852   0.7242
 ESW  C13  C   CR6   0   0.048  -2.0988  -1.7628   0.0656
 ESW  C14  C   CR16  0  -0.332  -1.2303  -0.8410  -0.5124
 ESW  C15  C   CR56  0  -0.054   0.1260  -1.0972  -0.4511
 ESW  C16  C   CR5   0   0.552   1.2495  -0.3080  -0.9981
 ESW  O17  O   O     0  -0.475   1.1977   0.7553  -1.5912
 ESW  C22  C   CH1   0  -0.067  -6.9367   1.8148   0.3359
 ESW  C23  C   CH2   0  -0.467  -7.1271   3.0152   1.2553
 ESW  C24  C   CH2   0  -0.184  -8.5121   3.6108   1.0466
 ESW  C26  C   CH2   0  -0.185  -8.6361   2.8658  -1.1679
 ESW  C27  C   CH2   0  -0.456  -7.2608   2.2194  -1.1018
 ESW  C35  C   CR16  0  -0.268  10.4548   0.8556  -0.9195
 ESW  C36  C   CR16  0  -0.234   9.9461   2.1127  -0.6349
 ESW  C37  C   CR16  0  -0.327   8.6770   2.2506  -0.0822
 ESW  O6   O   O     0  -0.482   3.6951   0.4197   1.1662
 ESW  N8   N   NR5   0  -0.495   2.3686  -1.0205  -0.7204
 ESW  C9   C   CH2   0  -0.270   2.1246  -2.2117   0.0660
 ESW  C18  C   CR6   0   0.326  -3.5536  -1.5082  -0.0044
 ESW  N19  N   N     0  -0.478  -3.9432  -0.2723   0.2605
 ESW  C20  C   CR6   0   0.603  -5.2476   0.0192   0.1918
 ESW  N21  N   NH1   0  -0.666  -5.5992   1.2834   0.4789
 ESW  O25  O   O2    0  -0.483  -8.7414   3.9712  -0.2972
 ESW  N28  N   N     0  -0.455  -6.2120  -0.8552  -0.1185
 ESW  C29  C   CR16  0   0.032  -5.8231  -2.0823  -0.3958
 ESW  C30  C   CR6   0  -0.203  -4.4950  -2.4757  -0.3641
 ESW  CL1  CL  CL    0  -0.117  -4.0827  -4.0826  -0.8426
 ESW  C32  C   CR6   0   0.110   7.8961   1.1349   0.1994
 ESW  C33  C   CR16  0  -0.290   8.4212  -0.1271  -0.0907
 ESW  C34  C   CR16  0  -0.241   9.6842  -0.2676  -0.6439
 ESW  H39  H   HCH3  0   0.237   5.9802   3.1863   0.0179
 ESW  H38  H   HCH3  0   0.254   5.0245   2.6836   1.4132
 ESW  H40  H   HCH3  0   0.235   6.6741   3.2417   1.6445
 ESW  H41  H   HCH3  0   0.246   5.6360   0.6554   2.7513
 ESW  H43  H   HCH3  0   0.234   6.8424  -0.4808   2.1399
 ESW  H42  H   HCH3  0   0.236   7.3492   1.0681   2.8126
 ESW  H44  H   HNH1  0   0.407   5.9739   0.2937  -0.9845
 ESW  H45  H   HCH2  0   0.302   3.6536   0.0936  -1.8894
 ESW  H46  H   HCH2  0   0.294   4.3078  -1.4237  -1.3063
 ESW  H49  H   HCR6  0   0.267   0.1600  -3.9915   1.3145
 ESW  H50  H   HCR6  0   0.268  -2.2538  -3.5807   1.2092
 ESW  H51  H   HCR6  0   0.263  -1.6104   0.0422  -1.0099
 ESW  H53  H   HCH1  0   0.246  -7.6369   1.0326   0.6408
 ESW  H54  H   HCH2  0   0.249  -7.0169   2.7184   2.3009
 ESW  H55  H   HCH2  0   0.232  -6.3623   3.7713   1.0488
 ESW  H56  H   HCH2  0   0.200  -9.2694   2.8870   1.3829
 ESW  H57  H   HCH2  0   0.241  -8.6339   4.5138   1.6466
 ESW  H59  H   HCH2  0   0.239  -8.8393   3.2317  -2.1754
 ESW  H58  H   HCH2  0   0.199  -9.4074   2.1172  -0.9316
 ESW  H60  H   HCH2  0   0.227  -6.5039   2.9216  -1.4639
 ESW  H61  H   HCH2  0   0.243  -7.2381   1.3468  -1.7584
 ESW  H65  H   HCR6  0   0.257  11.4410   0.7484  -1.3524
 ESW  H66  H   HCR6  0   0.256  10.5333   2.9977  -0.8443
 ESW  H67  H   HCR6  0   0.257   8.3106   3.2467   0.1227
 ESW  H47  H   HCH2  0   0.276   2.6110  -2.1527   1.0432
 ESW  H48  H   HCH2  0   0.277   2.5023  -3.1045  -0.4397
 ESW  H52  H   HNH1  0   0.392  -4.8405   1.9348   0.6090
 ESW  H62  H   HCR6  0   0.290  -6.5944  -2.7953  -0.6676
 ESW  H63  H   HCR6  0   0.258   7.8405  -1.0183   0.1179
 ESW  H64  H   HCR6  0   0.257  10.0676  -1.2565  -0.8593

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
 ESW  O25  C26  single    1.411  0.020  1.411
 ESW  O25  C24  single    1.410  0.020  1.410
 ESW  C26  C27  single    1.521  0.020  1.521
 ESW  C27  C22  single    1.528  0.020  1.528
 ESW  C24  C23  single    1.522  0.020  1.522
 ESW  C23  C22  single    1.524  0.020  1.524
 ESW  C22  N21  single    1.446  0.020  1.446
 ESW  N21  C20  single    1.343  0.020  1.343
 ESW  C20  N19  aromatic  1.338  0.020  1.338
 ESW  C20  N28  aromatic  1.338  0.020  1.338
 ESW  N19  C18  aromatic  1.323  0.020  1.323
 ESW  N28  C29  aromatic  1.317  0.020  1.317
 ESW  C18  C13  single    1.479  0.020  1.479
 ESW  C18  C30  aromatic  1.397  0.020  1.397
 ESW  C12  C13  aromatic  1.400  0.020  1.400
 ESW  C12  C11  aromatic  1.388  0.020  1.388
 ESW  C13  C14  aromatic  1.392  0.020  1.392
 ESW  C11  C10  aromatic  1.383  0.020  1.383
 ESW  C14  C15  aromatic  1.382  0.020  1.382
 ESW  C29  C30  aromatic  1.385  0.020  1.385
 ESW  C10  C15  aromatic  1.385  0.020  1.385
 ESW  C10  C9   single    1.495  0.020  1.495
 ESW  C15  C16  single    1.478  0.020  1.478
 ESW  C30  CL1  single    1.727  0.020  1.727
 ESW  C9   N8   single    1.448  0.020  1.448
 ESW  C16  O17  double    1.219  0.020  1.219
 ESW  C16  N8   single    1.355  0.020  1.355
 ESW  N8   C7   single    1.426  0.020  1.426
 ESW  C7   C5   single    1.531  0.020  1.531
 ESW  C5   N4   single    1.341  0.020  1.341
 ESW  C5   O6   double    1.219  0.020  1.219
 ESW  N4   C2   single    1.470  0.020  1.470
 ESW  C37  C36  aromatic  1.391  0.020  1.391
 ESW  C37  C32  aromatic  1.391  0.020  1.391
 ESW  C36  C35  aromatic  1.386  0.020  1.386
 ESW  C1   C2   single    1.528  0.020  1.528
 ESW  C2   C32  single    1.528  0.020  1.528
 ESW  C2   C3   single    1.535  0.020  1.535
 ESW  C32  C33  aromatic  1.397  0.020  1.397
 ESW  C35  C34  aromatic  1.390  0.020  1.390
 ESW  C33  C34  aromatic  1.386  0.020  1.386
 ESW  C1   H39  single    0.970  0.020  1.090
 ESW  C1   H38  single    0.970  0.020  1.090
 ESW  C1   H40  single    0.970  0.020  1.090
 ESW  C3   H41  single    0.970  0.020  1.090
 ESW  C3   H43  single    0.970  0.020  1.090
 ESW  C3   H42  single    0.970  0.020  1.090
 ESW  N4   H44  single    0.860  0.020  1.020
 ESW  C7   H45  single    0.970  0.020  1.090
 ESW  C7   H46  single    0.970  0.020  1.090
 ESW  C11  H49  single    0.930  0.020  1.080
 ESW  C12  H50  single    0.930  0.020  1.080
 ESW  C14  H51  single    0.930  0.020  1.080
 ESW  C22  H53  single    0.970  0.020  1.090
 ESW  C23  H54  single    0.970  0.020  1.090
 ESW  C23  H55  single    0.970  0.020  1.090
 ESW  C24  H56  single    0.970  0.020  1.090
 ESW  C24  H57  single    0.970  0.020  1.090
 ESW  C26  H59  single    0.970  0.020  1.090
 ESW  C26  H58  single    0.970  0.020  1.090
 ESW  C27  H60  single    0.970  0.020  1.090
 ESW  C27  H61  single    0.970  0.020  1.090
 ESW  C35  H65  single    0.930  0.020  1.080
 ESW  C36  H66  single    0.930  0.020  1.080
 ESW  C37  H67  single    0.930  0.020  1.080
 ESW  C9   H47  single    0.970  0.020  1.090
 ESW  C9   H48  single    0.970  0.020  1.090
 ESW  N21  H52  single    0.860  0.020  1.020
 ESW  C29  H62  single    0.930  0.020  1.080
 ESW  C33  H63  single    0.930  0.020  1.080
 ESW  C34  H64  single    0.930  0.020  1.080

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
 ESW  H40  C1   H38  107.48  3.000
 ESW  H40  C1   H39  108.45  3.000
 ESW  H38  C1   H39  108.15  3.000
 ESW  H40  C1   C2   111.06  3.000
 ESW  H38  C1   C2   109.78  3.000
 ESW  H39  C1   C2   111.78  3.000
 ESW  C32  C2   N4   105.58  3.000
 ESW  C32  C2   C3   107.73  3.000
 ESW  N4   C2   C3   111.17  3.000
 ESW  C3   C2   C1   109.44  3.000
 ESW  C32  C2   C1   112.90  3.000
 ESW  N4   C2   C1   109.97  3.000
 ESW  H42  C3   H43  107.92  3.000
 ESW  H42  C3   H41  108.10  3.000
 ESW  H43  C3   H41  108.43  3.000
 ESW  H42  C3   C2   109.30  3.000
 ESW  H43  C3   C2   111.22  3.000
 ESW  H41  C3   C2   111.74  3.000
 ESW  H44  N4   C5   116.48  3.000
 ESW  H44  N4   C2   115.84  3.000
 ESW  C5   N4   C2   127.25  3.000
 ESW  O6   C5   C7   121.31  3.000
 ESW  O6   C5   N4   125.70  3.000
 ESW  C7   C5   N4   112.99  3.000
 ESW  H46  C7   H45  106.61  3.000
 ESW  H46  C7   N8   109.46  3.000
 ESW  H45  C7   N8   109.38  3.000
 ESW  H46  C7   C5   109.90  3.000
 ESW  H45  C7   C5   109.19  3.000
 ESW  N8   C7   C5   112.15  3.000
 ESW  C9   C10  C15  109.09  3.000
 ESW  C9   C10  C11  130.61  3.000
 ESW  C15  C10  C11  120.31  3.000
 ESW  H49  C11  C12  120.22  3.000
 ESW  H49  C11  C10  121.58  3.000
 ESW  C12  C11  C10  118.21  3.000
 ESW  H50  C12  C13  119.85  3.000
 ESW  H50  C12  C11  118.63  3.000
 ESW  C13  C12  C11  121.51  3.000
 ESW  C18  C13  C14  118.69  3.000
 ESW  C14  C13  C12  119.74  3.000
 ESW  C18  C13  C12  121.54  3.000
 ESW  H51  C14  C15  121.08  3.000
 ESW  H51  C14  C13  120.80  3.000
 ESW  C15  C14  C13  118.11  3.000
 ESW  C16  C15  C14  129.11  3.000
 ESW  C16  C15  C10  108.81  3.000
 ESW  C14  C15  C10  122.08  3.000
 ESW  N8   C16  O17  126.41  3.000
 ESW  N8   C16  C15  105.73  3.000
 ESW  O17  C16  C15  127.86  3.000
 ESW  H53  C22  N21  107.57  3.000
 ESW  H53  C22  C27  108.42  3.000
 ESW  N21  C22  C27  112.73  3.000
 ESW  H53  C22  C23  108.37  3.000
 ESW  N21  C22  C23  110.20  3.000
 ESW  C27  C22  C23  109.42  3.000
 ESW  H55  C23  H54  107.31  3.000
 ESW  H55  C23  C24  109.84  3.000
 ESW  H54  C23  C24  109.23  3.000
 ESW  H55  C23  C22  110.05  3.000
 ESW  H54  C23  C22  110.54  3.000
 ESW  C24  C23  C22  109.83  3.000
 ESW  H57  C24  H56  107.43  3.000
 ESW  H57  C24  O25  107.12  3.000
 ESW  H56  C24  O25  110.33  3.000
 ESW  H57  C24  C23  110.50  3.000
 ESW  H56  C24  C23  109.09  3.000
 ESW  O25  C24  C23  112.26  3.000
 ESW  H58  C26  H59  107.21  3.000
 ESW  H58  C26  O25  110.37  3.000
 ESW  H59  C26  O25  107.04  3.000
 ESW  H58  C26  C27  109.59  3.000
 ESW  H59  C26  C27  110.56  3.000
 ESW  O25  C26  C27  111.94  3.000
 ESW  H61  C27  H60  107.42  3.000
 ESW  H61  C27  C26  109.40  3.000
 ESW  H60  C27  C26  109.78  3.000
 ESW  H61  C27  C22  110.47  3.000
 ESW  H60  C27  C22  109.54  3.000
 ESW  C26  C27  C22  110.19  3.000
 ESW  H65  C35  C34  120.30  3.000
 ESW  H65  C35  C36  120.43  3.000
 ESW  C34  C35  C36  119.27  3.000
 ESW  H66  C36  C37  119.39  3.000
 ESW  H66  C36  C35  120.19  3.000
 ESW  C37  C36  C35  120.42  3.000
 ESW  H67  C37  C32  120.70  3.000
 ESW  H67  C37  C36  118.42  3.000
 ESW  C32  C37  C36  120.88  3.000
 ESW  C9   N8   C16  113.87  3.000
 ESW  C16  N8   C7   123.63  3.000
 ESW  C9   N8   C7   122.07  3.000
 ESW  H48  C9   H47  107.68  3.000
 ESW  H48  C9   N8   111.25  3.000
 ESW  H47  C9   N8   111.47  3.000
 ESW  H48  C9   C10  112.23  3.000
 ESW  H47  C9   C10  111.88  3.000
 ESW  N8   C9   C10  102.36  3.000
 ESW  C30  C18  N19  120.01  3.000
 ESW  C30  C18  C13  123.78  3.000
 ESW  N19  C18  C13  116.18  3.000
 ESW  C20  N19  C18  118.71  3.000
 ESW  N28  C20  N21  118.41  3.000
 ESW  N28  C20  N19  124.89  3.000
 ESW  N21  C20  N19  116.69  3.000
 ESW  H52  N21  C20  116.01  3.000
 ESW  H52  N21  C22  118.11  3.000
 ESW  C20  N21  C22  124.53  3.000
 ESW  C26  O25  C24  112.06  3.000
 ESW  C29  N28  C20  116.41  3.000
 ESW  H62  C29  C30  120.04  3.000
 ESW  H62  C29  N28  117.07  3.000
 ESW  C30  C29  N28  122.88  3.000
 ESW  CL1  C30  C29  119.13  3.000
 ESW  CL1  C30  C18  123.71  3.000
 ESW  C29  C30  C18  117.08  3.000
 ESW  C33  C32  C37  118.13  3.000
 ESW  C33  C32  C2   119.02  3.000
 ESW  C37  C32  C2   122.84  3.000
 ESW  H63  C33  C34  118.80  3.000
 ESW  H63  C33  C32  120.08  3.000
 ESW  C34  C33  C32  121.12  3.000
 ESW  H64  C34  C33  119.66  3.000
 ESW  H64  C34  C35  120.17  3.000
 ESW  C33  C34  C35  120.17  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
 ESW  CONST_01  C13  C12  C11  C10    0.00   0.0  0
 ESW  CONST_02  C13  C14  C15  C10    0.00   0.0  0
 ESW  CONST_03  C18  C13  C12  C11  180.00   0.0  0
 ESW  CONST_04  C14  C13  C12  C11    0.00   0.0  0
 ESW  CONST_05  C14  C15  C10  C11    0.00   0.0  0
 ESW  CONST_08  C15  C14  C13  C12    0.00   0.0  0
 ESW  CONST_09  C15  C10  C11  C12    0.00   0.0  0
 ESW  CONST_10  C20  N19  C18  C13  180.00   0.0  0
 ESW  CONST_11  C29  C30  C18  C13  180.00   0.0  0
 ESW  CONST_14  C18  C13  C14  C15  180.00   0.0  0
 ESW  CONST_15  C32  C37  C36  C35    0.00   0.0  0
 ESW  CONST_16  C32  C33  C34  C35    0.00   0.0  0
 ESW  CONST_17  C33  C32  C37  C36    0.00   0.0  0
 ESW  CONST_18  C33  C34  C35  C36    0.00   0.0  0
 ESW  CONST_19  C34  C35  C36  C37    0.00   0.0  0
 ESW  CONST_20  C34  C33  C32  C37    0.00   0.0  0
 ESW  CONST_21  N28  C20  N19  C18    0.00   0.0  0
 ESW  CONST_22  N28  C29  C30  C18    0.00   0.0  0
 ESW  CONST_23  C29  N28  C20  N19    0.00   0.0  0
 ESW  CONST_24  C29  C30  C18  N19    0.00   0.0  0
 ESW  CONST_25  C30  C18  N19  C20    0.00   0.0  0
 ESW  CONST_26  C30  C29  N28  C20    0.00   0.0  0
 ESW  CONST_27  C9   N8   C16  C15    0.00   0.0  0
 ESW  CONST_28  C36  C37  C32  C2   180.00   0.0  0
 ESW  CONST_29  C34  C33  C32  C2   180.00   0.0  0
 ESW  CONST_30  CL1  C30  C18  C13    0.00   0.0  0
 ESW  CONST_31  N21  C20  N19  C18  180.00   0.0  0
 ESW  CONST_32  CL1  C30  C18  N19  180.00   0.0  0
 ESW  CONST_33  C29  N28  C20  N21  180.00   0.0  0
 ESW  CONST_34  CL1  C30  C29  N28  180.00   0.0  0
 ESW  CONST_35  N19  C20  N21  C22  180.00   0.0  0
 ESW  CONST_36  N28  C20  N21  C22    0.00   0.0  0
 ESW  CONST_37  C15  C16  N8   C7   180.00   0.0  0
 ESW  CONST_38  C9   N8   C16  O17  180.00   0.0  0
 ESW  CONST_39  H50  C12  C11  C10  180.00   0.0  0
 ESW  CONST_40  H51  C14  C15  C10  180.00   0.0  0
 ESW  CONST_41  H49  C11  C12  C13  180.00   0.0  0
 ESW  CONST_42  H67  C37  C36  C35  180.00   0.0  0
 ESW  CONST_43  H63  C33  C34  C35  180.00   0.0  0
 ESW  CONST_44  H64  C34  C35  C36  180.00   0.0  0
 ESW  CONST_45  H65  C35  C36  C37  180.00   0.0  0
 ESW  CONST_46  H62  C29  C30  C18  180.00   0.0  0
 ESW  CONST_47  H66  C36  C37  C32  180.00   0.0  0
 ESW  CONST_48  O17  C16  N8   C7     0.00   0.0  0
 ESW  CONST_49  H52  N21  C20  N19    0.00   0.0  0
 ESW  CONST_50  C7   C5   N4   C2   180.00   0.0  0
 ESW  CONST_51  O6   C5   N4   C2     0.00   0.0  0
 ESW  CONST_52  H44  N4   C5   C7     0.00   0.0  0
 ESW  Var_01    O25  C26  C27  C22   56.05  30.0  1
 ESW  Var_02    O25  C24  C23  C22  -56.40  30.0  1
 ESW  Var_03    C27  C26  O25  C24  -59.41  30.0  1
 ESW  Var_04    H47  C9   C10  C11  -62.27  30.0  1
 ESW  Var_05    C37  C32  C2   C1     6.16  30.0  2
 ESW  Var_06    C9   N8   C7   C5   -79.08  30.0  2
 ESW  Var_07    N8   C7   C5   N4   173.88  30.0  1
 ESW  Var_08    C32  C2   N4   C5   171.91  30.0  3
 ESW  Var_09    H39  C1   C2   C32   58.69  30.0  3
 ESW  Var_10    H41  C3   C2   C32  176.92  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
 ESW  chir_01  C22  C27  C23  N21  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
 ESW  plan-1  C2   0.020
 ESW  plan-1  C35  0.020
 ESW  plan-1  C36  0.020
 ESW  plan-1  C37  0.020
 ESW  plan-1  C32  0.020
 ESW  plan-1  C33  0.020
 ESW  plan-1  C34  0.020
 ESW  plan-1  H65  0.020
 ESW  plan-1  H66  0.020
 ESW  plan-1  H67  0.020
 ESW  plan-1  H63  0.020
 ESW  plan-1  H64  0.020
 ESW  plan-2  C13  0.020
 ESW  plan-2  C18  0.020
 ESW  plan-2  N19  0.020
 ESW  plan-2  C20  0.020
 ESW  plan-2  N21  0.020
 ESW  plan-2  N28  0.020
 ESW  plan-2  C29  0.020
 ESW  plan-2  C30  0.020
 ESW  plan-2  CL1  0.020
 ESW  plan-2  H62  0.020
 ESW  plan-3  C2   0.020
 ESW  plan-3  N4   0.020
 ESW  plan-3  C5   0.020
 ESW  plan-3  C7   0.020
 ESW  plan-3  O6   0.020
 ESW  plan-3  H44  0.020
 ESW  plan-4  C22  0.020
 ESW  plan-4  C20  0.020
 ESW  plan-4  N21  0.020
 ESW  plan-4  H52  0.020
 ESW  plan-5  C7   0.020
 ESW  plan-5  C10  0.020
 ESW  plan-5  C11  0.020
 ESW  plan-5  C12  0.020
 ESW  plan-5  C13  0.020
 ESW  plan-5  C14  0.020
 ESW  plan-5  C15  0.020
 ESW  plan-5  C16  0.020
 ESW  plan-5  O17  0.020
 ESW  plan-5  N8   0.020
 ESW  plan-5  C9   0.020
 ESW  plan-5  C18  0.020
 ESW  plan-5  H49  0.020
 ESW  plan-5  H50  0.020
 ESW  plan-5  H51  0.020

