# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Apr 25 14:14:57 2020
#   Inital geometry file: a 166 line input string
#   Ligand name: N-{4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl}-4-methyl-3-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)benzamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCN1CCN(CC1)Cc2ccc(NC(=O)c3ccc(C)c(Oc4ccnc5[nH]ccc45)c3)cc2C(F)(F)F
#
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
 NG2  NG2  N-{4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl}-4-methyl-3-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)benzamide  ligand  69  39  .  2021-08-15  2021-08-15  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_NG2
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
 NG2  C01  C  CH3   0  -0.714    6.6130  -2.6801   1.8132
 NG2  C02  C  CR6   0   0.023    5.3426  -2.1642   1.2117
 NG2  C03  C  CR16  0  -0.285    4.0999  -2.4496   1.7676
 NG2  C04  C  CR16  0  -0.294    2.9256  -1.9557   1.2214
 NG2  C05  C  CR6   0  -0.050    2.9681  -1.1596   0.0802
 NG2  C06  C  CR16  0  -0.311    4.2012  -0.8567  -0.4882
 NG2  C07  C  CR6   0   0.314    5.3603  -1.3559   0.0757
 NG2  O08  O  O2    0  -0.497    6.5796  -1.1064  -0.4977
 NG2  C09  C  CR6   0   0.395    6.9326   0.1629  -0.8134
 NG2  C10  C  CR16  0  -0.438    7.7434   0.3534  -1.9198
 NG2  C11  C  CR16  0  -0.085    8.1785   1.6407  -2.2410
 NG2  N12  N  N     0  -0.434    7.8662   2.7298  -1.5574
 NG2  C13  C  CR56  0   0.462    7.0885   2.5187  -0.5052
 NG2  C14  C  CR56  0  -0.084    6.5722   1.2795  -0.0545
 NG2  C15  C  CR15  0  -0.409    5.8120   1.5506   1.1260
 NG2  C16  C  CR15  0  -0.002    5.8937   2.8964   1.3329
 NG2  N17  N  NR15  0  -0.662    6.6544   3.4754   0.3569
 NG2  C18  C  C     0   0.541    1.7555  -0.5651  -0.5571
 NG2  N19  N  NH1   0  -0.771    0.5965  -1.2352  -0.3303
 NG2  C20  C  CR6   0   0.413   -0.6998  -0.8989  -0.7232
 NG2  C21  C  CR16  0  -0.296   -1.0476   0.2372  -1.4468
 NG2  C22  C  CR16  0  -0.288   -2.3807   0.4555  -1.7576
 NG2  C23  C  CR6   0   0.128   -3.4055  -0.4029  -1.3826
 NG2  C24  C  CR6   0  -0.249   -3.0377  -1.5512  -0.6667
 NG2  C25  C  CT    0   1.062   -4.0565  -2.5750  -0.2455
 NG2  F26  F  F     0  -0.317   -4.7259  -3.0726  -1.2982
 NG2  F27  F  F     0  -0.304   -3.4956  -3.6255   0.3676
 NG2  F28  F  F     0  -0.303   -4.9656  -2.0851   0.5989
 NG2  C29  C  CR16  0  -0.409   -1.7102  -1.7868  -0.3490
 NG2  C30  C  CH2   0  -0.379   -4.8201  -0.0252  -1.7488
 NG2  N31  N  NT    0  -0.392   -5.5692   0.5163  -0.6320
 NG2  C32  C  CH2   0  -0.281   -6.9589   0.7107  -0.9914
 NG2  C33  C  CH2   0  -0.291   -7.7615   1.2229   0.1892
 NG2  N34  N  NT    0  -0.417   -7.2054   2.4643   0.6904
 NG2  C35  C  CH2   0  -0.279   -5.8193   2.2545   1.0588
 NG2  C36  C  CH2   0  -0.286   -5.0108   1.7505  -0.1211
 NG2  C37  C  CH2   0  -0.267   -7.9688   3.0187   1.7945
 NG2  C38  C  CH3   0  -0.679   -9.3465   3.5156   1.3876
 NG2  O39  O  O     0  -0.455    1.8326   0.4434  -1.2361
 NG2  H1   H  HCH3  0   0.255    7.1903  -3.2662   1.0975
 NG2  H2   H  HCH3  0   0.252    7.2525  -1.8614   2.1478
 NG2  H3   H  HCH3  0   0.252    6.4035  -3.3129   2.6734
 NG2  H4   H  HCR6  0   0.266    4.0508  -3.0604   2.6602
 NG2  H5   H  HCR6  0   0.262    1.9916  -2.1784   1.7212
 NG2  H6   H  HCR6  0   0.282    4.2506  -0.2337  -1.3725
 NG2  H7   H  HCR6  0   0.276    8.0415  -0.4859  -2.5335
 NG2  H8   H  HCR6  0   0.261    8.8122   1.7790  -3.1094
 NG2  H9   H  HCR5  0   0.255    5.2708   0.8544   1.7441
 NG2  H10  H  HCR5  0   0.290    5.4577   3.4959   2.1151
 NG2  H11  H  HNR5  0   0.413    6.8724   4.4562   0.2899
 NG2  H12  H  HNH1  0   0.426    0.6684  -2.1136   0.1604
 NG2  H13  H  HCR6  0   0.289   -0.3072   0.9492  -1.7694
 NG2  H14  H  HCR6  0   0.265   -2.6351   1.3463  -2.3188
 NG2  H15  H  HCR6  0   0.285   -1.4308  -2.6761   0.2003
 NG2  H16  H  HCH2  0   0.223   -4.7667   0.6933  -2.5846
 NG2  H17  H  HCH2  0   0.252   -5.3668  -0.8865  -2.1342
 NG2  H19  H  HCH2  0   0.187   -7.0668   1.4207  -1.8309
 NG2  H20  H  HCH2  0   0.235   -7.3815  -0.2425  -1.3182
 NG2  H21  H  HCH2  0   0.238   -8.7889   1.3807  -0.1425
 NG2  H22  H  HCH2  0   0.188   -7.7889   0.4462   0.9739
 NG2  H24  H  HCH2  0   0.234   -5.3914   3.2003   1.3997
 NG2  H25  H  HCH2  0   0.188   -5.7224   1.5339   1.8899
 NG2  H26  H  HCH2  0   0.241   -3.9855   1.5819   0.2131
 NG2  H27  H  HCH2  0   0.185   -4.9707   2.5343  -0.8996
 NG2  H28  H  HCH2  0   0.187   -8.0657   2.2930   2.6204
 NG2  H29  H  HCH2  0   0.226   -7.4002   3.8627   2.1934
 NG2  H30  H  HCH3  0   0.226  -10.0053   2.7108   1.0607
 NG2  H31  H  HCH3  0   0.232   -9.8309   4.0029   2.2339
 NG2  H32  H  HCH3  0   0.222   -9.2722   4.2421   0.5778

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
 NG2  C38  C37  single    1.520  0.020  1.520
 NG2  C37  N34  single    1.452  0.020  1.452
 NG2  N34  C35  single    1.450  0.020  1.450
 NG2  N34  C33  single    1.450  0.020  1.450
 NG2  C35  C36  single    1.517  0.020  1.517
 NG2  F28  C25  single    1.334  0.020  1.334
 NG2  C36  N31  single    1.448  0.020  1.448
 NG2  C33  C32  single    1.517  0.020  1.517
 NG2  C32  N31  single    1.449  0.020  1.449
 NG2  F26  C25  single    1.343  0.020  1.343
 NG2  C25  F27  single    1.339  0.020  1.339
 NG2  C25  C24  single    1.504  0.020  1.504
 NG2  N31  C30  single    1.450  0.020  1.450
 NG2  C30  C23  single    1.509  0.020  1.509
 NG2  C24  C23  aromatic  1.402  0.020  1.402
 NG2  C24  C29  aromatic  1.385  0.020  1.385
 NG2  C23  C22  aromatic  1.388  0.020  1.388
 NG2  C29  C20  aromatic  1.396  0.020  1.396
 NG2  O39  C18  double    1.218  0.020  1.218
 NG2  C22  C21  aromatic  1.386  0.020  1.386
 NG2  C16  C15  aromatic  1.364  0.020  1.364
 NG2  C16  N17  aromatic  1.366  0.020  1.366
 NG2  C20  C21  aromatic  1.391  0.020  1.391
 NG2  C20  N19  single    1.396  0.020  1.396
 NG2  C15  C14  aromatic  1.430  0.020  1.430
 NG2  N17  C13  aromatic  1.359  0.020  1.359
 NG2  C18  N19  single    1.358  0.020  1.358
 NG2  C18  C05  single    1.493  0.020  1.493
 NG2  C14  C13  aromatic  1.416  0.020  1.416
 NG2  C14  C09  aromatic  1.397  0.020  1.397
 NG2  C13  N12  aromatic  1.325  0.020  1.325
 NG2  C06  C05  aromatic  1.391  0.020  1.391
 NG2  C06  C07  aromatic  1.382  0.020  1.382
 NG2  O08  C09  single    1.355  0.020  1.355
 NG2  O08  C07  single    1.370  0.020  1.370
 NG2  C09  C10  aromatic  1.385  0.020  1.385
 NG2  N12  C11  aromatic  1.323  0.020  1.323
 NG2  C05  C04  aromatic  1.392  0.020  1.392
 NG2  C07  C02  aromatic  1.394  0.020  1.394
 NG2  C11  C10  aromatic  1.396  0.020  1.396
 NG2  C04  C03  aromatic  1.386  0.020  1.386
 NG2  C02  C03  aromatic  1.391  0.020  1.391
 NG2  C02  C01  single    1.497  0.020  1.497
 NG2  C01  H1   single    0.970  0.020  1.090
 NG2  C01  H2   single    0.970  0.020  1.090
 NG2  C01  H3   single    0.970  0.020  1.090
 NG2  C03  H4   single    0.930  0.020  1.080
 NG2  C04  H5   single    0.930  0.020  1.080
 NG2  C06  H6   single    0.930  0.020  1.080
 NG2  C10  H7   single    0.930  0.020  1.080
 NG2  C11  H8   single    0.930  0.020  1.080
 NG2  C15  H9   single    0.930  0.020  1.080
 NG2  C16  H10  single    0.930  0.020  1.080
 NG2  N17  H11  single    0.860  0.020  1.020
 NG2  N19  H12  single    0.860  0.020  1.020
 NG2  C21  H13  single    0.930  0.020  1.080
 NG2  C22  H14  single    0.930  0.020  1.080
 NG2  C29  H15  single    0.930  0.020  1.080
 NG2  C30  H16  single    0.970  0.020  1.090
 NG2  C30  H17  single    0.970  0.020  1.090
 NG2  C32  H19  single    0.970  0.020  1.090
 NG2  C32  H20  single    0.970  0.020  1.090
 NG2  C33  H21  single    0.970  0.020  1.090
 NG2  C33  H22  single    0.970  0.020  1.090
 NG2  C35  H24  single    0.970  0.020  1.090
 NG2  C35  H25  single    0.970  0.020  1.090
 NG2  C36  H26  single    0.970  0.020  1.090
 NG2  C36  H27  single    0.970  0.020  1.090
 NG2  C37  H28  single    0.970  0.020  1.090
 NG2  C37  H29  single    0.970  0.020  1.090
 NG2  C38  H30  single    0.970  0.020  1.090
 NG2  C38  H31  single    0.970  0.020  1.090
 NG2  C38  H32  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
 NG2  H3   C01  H2   107.86  3.000
 NG2  H3   C01  H1   107.95  3.000
 NG2  H2   C01  H1   107.11  3.000
 NG2  H3   C01  C02  110.77  3.000
 NG2  H2   C01  C02  111.22  3.000
 NG2  H1   C01  C02  111.76  3.000
 NG2  C07  C02  C03  117.12  3.000
 NG2  C03  C02  C01  121.79  3.000
 NG2  C07  C02  C01  121.08  3.000
 NG2  H4   C03  C04  119.17  3.000
 NG2  H4   C03  C02  119.06  3.000
 NG2  C04  C03  C02  121.76  3.000
 NG2  H5   C04  C05  121.51  3.000
 NG2  H5   C04  C03  118.40  3.000
 NG2  C05  C04  C03  120.06  3.000
 NG2  C18  C05  C06  117.30  3.000
 NG2  C06  C05  C04  119.11  3.000
 NG2  C18  C05  C04  123.56  3.000
 NG2  H6   C06  C07  120.17  3.000
 NG2  H6   C06  C05  119.96  3.000
 NG2  C07  C06  C05  119.86  3.000
 NG2  O08  C07  C06  120.64  3.000
 NG2  O08  C07  C02  117.24  3.000
 NG2  C06  C07  C02  122.08  3.000
 NG2  C09  O08  C07  120.00  3.000
 NG2  C14  C09  C10  118.36  3.000
 NG2  C10  C09  O08  117.88  3.000
 NG2  C14  C09  O08  123.70  3.000
 NG2  H7   C10  C11  119.94  3.000
 NG2  H7   C10  C09  120.52  3.000
 NG2  C11  C10  C09  119.54  3.000
 NG2  H8   C11  N12  116.54  3.000
 NG2  H8   C11  C10  118.95  3.000
 NG2  N12  C11  C10  124.50  3.000
 NG2  C13  N12  C11  114.68  3.000
 NG2  N17  C13  C14  107.31  3.000
 NG2  C14  C13  N12  127.30  3.000
 NG2  N17  C13  N12  125.38  3.000
 NG2  C15  C14  C13  106.90  3.000
 NG2  C13  C14  C09  115.62  3.000
 NG2  C15  C14  C09  137.47  3.000
 NG2  H9   C15  C16  125.51  3.000
 NG2  H9   C15  C14  128.20  3.000
 NG2  C16  C15  C14  106.29  3.000
 NG2  H10  C16  N17  120.53  3.000
 NG2  H10  C16  C15  129.40  3.000
 NG2  N17  C16  C15  110.07  3.000
 NG2  H11  N17  C16  125.51  3.000
 NG2  H11  N17  C13  125.05  3.000
 NG2  C16  N17  C13  109.44  3.000
 NG2  O39  C18  N19  123.76  3.000
 NG2  N19  C18  C05  115.17  3.000
 NG2  O39  C18  C05  121.07  3.000
 NG2  H12  N19  C20  114.39  3.000
 NG2  H12  N19  C18  116.76  3.000
 NG2  C20  N19  C18  128.81  3.000
 NG2  C29  C20  C21  118.55  3.000
 NG2  C21  C20  N19  125.13  3.000
 NG2  C29  C20  N19  116.32  3.000
 NG2  H13  C21  C22  119.34  3.000
 NG2  H13  C21  C20  121.60  3.000
 NG2  C22  C21  C20  119.06  3.000
 NG2  H14  C22  C23  118.36  3.000
 NG2  H14  C22  C21  118.14  3.000
 NG2  C23  C22  C21  123.50  3.000
 NG2  C30  C23  C24  125.08  3.000
 NG2  C24  C23  C22  116.78  3.000
 NG2  C30  C23  C22  118.13  3.000
 NG2  C29  C24  C25  117.97  3.000
 NG2  C29  C24  C23  120.51  3.000
 NG2  C25  C24  C23  121.50  3.000
 NG2  F28  C25  F27  106.48  3.000
 NG2  F27  C25  F26  106.08  3.000
 NG2  F28  C25  F26  107.01  3.000
 NG2  F27  C25  C24  112.23  3.000
 NG2  F26  C25  C24  111.73  3.000
 NG2  F28  C25  C24  112.88  3.000
 NG2  H15  C29  C24  120.24  3.000
 NG2  H15  C29  C20  118.16  3.000
 NG2  C24  C29  C20  121.60  3.000
 NG2  H17  C30  H16  105.71  3.000
 NG2  H17  C30  N31  107.95  3.000
 NG2  H16  C30  N31  111.43  3.000
 NG2  H17  C30  C23  110.97  3.000
 NG2  H16  C30  C23  107.55  3.000
 NG2  N31  C30  C23  113.01  3.000
 NG2  C36  N31  C32  110.07  3.000
 NG2  C32  N31  C30  110.78  3.000
 NG2  C36  N31  C30  113.01  3.000
 NG2  H20  C32  H19  107.19  3.000
 NG2  H20  C32  C33  108.83  3.000
 NG2  H19  C32  C33  108.83  3.000
 NG2  H20  C32  N31  109.16  3.000
 NG2  H19  C32  N31  111.62  3.000
 NG2  C33  C32  N31  111.09  3.000
 NG2  H22  C33  H21  107.11  3.000
 NG2  H22  C33  N34  111.48  3.000
 NG2  H21  C33  N34  110.02  3.000
 NG2  H22  C33  C32  109.19  3.000
 NG2  H21  C33  C32  108.09  3.000
 NG2  N34  C33  C32  110.82  3.000
 NG2  C37  N34  C35  111.39  3.000
 NG2  C35  N34  C33  109.31  3.000
 NG2  C37  N34  C33  112.84  3.000
 NG2  H25  C35  H24  107.20  3.000
 NG2  H25  C35  C36  108.78  3.000
 NG2  H24  C35  C36  108.76  3.000
 NG2  H25  C35  N34  111.69  3.000
 NG2  H24  C35  N34  109.18  3.000
 NG2  C36  C35  N34  111.11  3.000
 NG2  H27  C36  H26  106.92  3.000
 NG2  H27  C36  C35  109.37  3.000
 NG2  H26  C36  C35  108.30  3.000
 NG2  H27  C36  N31  111.71  3.000
 NG2  H26  C36  N31  109.80  3.000
 NG2  C35  C36  N31  110.63  3.000
 NG2  H29  C37  H28  106.27  3.000
 NG2  H29  C37  C38  108.47  3.000
 NG2  H28  C37  C38  109.61  3.000
 NG2  H29  C37  N34  107.39  3.000
 NG2  H28  C37  N34  111.35  3.000
 NG2  C38  C37  N34  113.44  3.000
 NG2  H32  C38  H31  108.00  3.000
 NG2  H32  C38  H30  108.08  3.000
 NG2  H31  C38  H30  107.11  3.000
 NG2  H32  C38  C37  110.78  3.000
 NG2  H31  C38  C37  109.94  3.000
 NG2  H30  C38  C37  112.74  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
 NG2  CONST_01  C05  C06  C07  C02     0.00   0.0  0
 NG2  CONST_02  C05  C04  C03  C02     0.00   0.0  0
 NG2  CONST_03  C06  C05  C04  C03     0.00   0.0  0
 NG2  CONST_04  C06  C07  C02  C03     0.00   0.0  0
 NG2  CONST_05  C07  C06  C05  C04     0.00   0.0  0
 NG2  CONST_06  C07  C02  C03  C04     0.00   0.0  0
 NG2  CONST_07  C16  C15  C14  C09   180.00   0.0  0
 NG2  CONST_08  N17  C13  C14  C09   180.00   0.0  0
 NG2  CONST_09  N12  C13  C14  C09     0.00   0.0  0
 NG2  CONST_10  N12  C11  C10  C09     0.00   0.0  0
 NG2  CONST_11  C15  C14  C09  C10   180.00   0.0  0
 NG2  CONST_12  C13  C14  C09  C10     0.00   0.0  0
 NG2  CONST_13  C13  N12  C11  C10     0.00   0.0  0
 NG2  CONST_14  N17  C13  N12  C11   180.00   0.0  0
 NG2  CONST_15  C14  C13  N12  C11     0.00   0.0  0
 NG2  CONST_16  C14  C09  C10  C11     0.00   0.0  0
 NG2  CONST_17  C16  N17  C13  N12   180.00   0.0  0
 NG2  CONST_18  C15  C14  C13  N12   180.00   0.0  0
 NG2  CONST_19  C15  C16  N17  C13     0.00   0.0  0
 NG2  CONST_20  C16  C15  C14  C13     0.00   0.0  0
 NG2  CONST_21  N17  C16  C15  C14     0.00   0.0  0
 NG2  CONST_22  C16  N17  C13  C14     0.00   0.0  0
 NG2  CONST_23  N17  C13  C14  C15     0.00   0.0  0
 NG2  CONST_24  C23  C24  C29  C20     0.00   0.0  0
 NG2  CONST_25  C23  C22  C21  C20     0.00   0.0  0
 NG2  CONST_26  C24  C23  C22  C21     0.00   0.0  0
 NG2  CONST_27  C24  C29  C20  C21     0.00   0.0  0
 NG2  CONST_28  C29  C24  C23  C22     0.00   0.0  0
 NG2  CONST_29  C29  C20  C21  C22     0.00   0.0  0
 NG2  CONST_30  C06  C07  C02  C01   180.00   0.0  0
 NG2  CONST_31  C04  C03  C02  C01   180.00   0.0  0
 NG2  CONST_32  C18  C05  C04  C03   180.00   0.0  0
 NG2  CONST_33  O08  C07  C02  C03   180.00   0.0  0
 NG2  CONST_34  O08  C07  C06  C05   180.00   0.0  0
 NG2  CONST_35  C18  C05  C06  C07   180.00   0.0  0
 NG2  CONST_36  C15  C14  C09  O08     0.00   0.0  0
 NG2  CONST_37  C13  C14  C09  O08   180.00   0.0  0
 NG2  CONST_38  C11  C10  C09  O08   180.00   0.0  0
 NG2  CONST_39  C24  C29  C20  N19   180.00   0.0  0
 NG2  CONST_40  C22  C21  C20  N19   180.00   0.0  0
 NG2  CONST_41  C25  C24  C29  C20   180.00   0.0  0
 NG2  CONST_42  C30  C23  C22  C21   180.00   0.0  0
 NG2  CONST_43  C25  C24  C23  C22   180.00   0.0  0
 NG2  CONST_44  C30  C23  C24  C29   180.00   0.0  0
 NG2  CONST_45  H6   C06  C07  C02   180.00   0.0  0
 NG2  CONST_46  H5   C04  C03  C02   180.00   0.0  0
 NG2  CONST_47  H4   C03  C04  C05   180.00   0.0  0
 NG2  CONST_48  H9   C15  C14  C09     0.00   0.0  0
 NG2  CONST_49  H8   C11  C10  C09   180.00   0.0  0
 NG2  CONST_50  H11  N17  C13  N12     0.00   0.0  0
 NG2  CONST_51  H7   C10  C11  N12   180.00   0.0  0
 NG2  CONST_52  H10  C16  N17  C13   180.00   0.0  0
 NG2  CONST_53  H14  C22  C21  C20   180.00   0.0  0
 NG2  CONST_54  H15  C29  C20  C21   180.00   0.0  0
 NG2  CONST_55  H13  C21  C22  C23   180.00   0.0  0
 NG2  CONST_56  C20  N19  C18  C05   180.00   0.0  0
 NG2  CONST_57  C29  C20  N19  C18   180.00   0.0  0
 NG2  CONST_58  C21  C20  N19  C18     0.00   0.0  0
 NG2  CONST_59  H12  N19  C20  C21   180.00   0.0  0
 NG2  CONST_60  O39  C18  N19  C20     0.00   0.0  0
 NG2  Var_01    N34  C35  C36  N31   -58.05  30.0  1
 NG2  Var_02    N34  C33  C32  N31    57.65  30.0  1
 NG2  Var_03    C35  N34  C33  C32   -57.45  30.0  1
 NG2  Var_04    C35  C36  N31  C32    56.60  30.0  1
 NG2  Var_05    C36  C35  N34  C33    57.87  30.0  1
 NG2  Var_06    C36  N31  C32  C33   -56.63  30.0  1
 NG2  Var_07    C14  C09  O08  C07    35.21  30.0  2
 NG2  Var_08    N31  C30  C23  C22  -102.40  30.0  2
 NG2  Var_09    O39  C18  C05  C04   155.02  30.0  2
 NG2  Var_10    F28  C25  C24  C23   -62.77  30.0  3
 NG2  Var_11    C38  C37  N34  C33   -68.16  30.0  2
 NG2  Var_12    H1   C01  C02  C03   122.98  30.0  2
 NG2  Var_13    H30  C38  C37  N34    65.87  30.0  3

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
 NG2  plan-1  C01  0.020
 NG2  plan-1  C02  0.020
 NG2  plan-1  C03  0.020
 NG2  plan-1  C04  0.020
 NG2  plan-1  C05  0.020
 NG2  plan-1  C06  0.020
 NG2  plan-1  C07  0.020
 NG2  plan-1  O08  0.020
 NG2  plan-1  C18  0.020
 NG2  plan-1  H4   0.020
 NG2  plan-1  H5   0.020
 NG2  plan-1  H6   0.020
 NG2  plan-2  N19  0.020
 NG2  plan-2  C20  0.020
 NG2  plan-2  C21  0.020
 NG2  plan-2  C22  0.020
 NG2  plan-2  C23  0.020
 NG2  plan-2  C24  0.020
 NG2  plan-2  C25  0.020
 NG2  plan-2  C29  0.020
 NG2  plan-2  C30  0.020
 NG2  plan-2  H13  0.020
 NG2  plan-2  H14  0.020
 NG2  plan-2  H15  0.020
 NG2  plan-3  O08  0.020
 NG2  plan-3  C09  0.020
 NG2  plan-3  C10  0.020
 NG2  plan-3  C11  0.020
 NG2  plan-3  N12  0.020
 NG2  plan-3  C13  0.020
 NG2  plan-3  C14  0.020
 NG2  plan-3  C15  0.020
 NG2  plan-3  C16  0.020
 NG2  plan-3  N17  0.020
 NG2  plan-3  H7   0.020
 NG2  plan-3  H8   0.020
 NG2  plan-3  H9   0.020
 NG2  plan-3  H10  0.020
 NG2  plan-3  H11  0.020
 NG2  plan-4  C05  0.020
 NG2  plan-4  C18  0.020
 NG2  plan-4  N19  0.020
 NG2  plan-4  C20  0.020
 NG2  plan-4  O39  0.020
 NG2  plan-4  H12  0.020

