# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri May  1 15:22:52 2020
#   Inital geometry file: a 177 line input string
#   Ligand name: 3-(2-imidazo[1,2-a]pyrazin-3-ylethynyl)-~{N}-[3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]-4-propan-2-yl-benzamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(C)c1ccc(cc1C#Cc2cnc3cnccn23)C(=O)Nc4cc(CN5CCN(C)CC5)cc(c4)C(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
 FEW  FEW  3-(2-imidazo[1,2-a]pyrazin-3-ylethynyl)-~{N}-[3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]-4-propan-2-yl-benzamide  ligand  72  41  .  2021-08-09  2021-08-09  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_FEW
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
 FEW  C13  C  CR6   0   0.115  -5.1726  -1.0295  -1.0500
 FEW  C17  C  CH2   0  -0.322  -7.1194   3.4156  -0.8872
 FEW  C20  C  CH2   0  -0.319  -6.6111   2.3879   1.1905
 FEW  C21  C  CH2   0  -0.292  -6.7187   1.0127   0.5427
 FEW  C22  C  CR16  0  -0.362  -5.3114  -2.3940  -0.8424
 FEW  C24  C  CT    0   1.053  -4.3872  -4.6190  -0.2620
 FEW  C28  C  CR16  0  -0.381  -2.9640  -2.5635  -0.2633
 FEW  C01  C  CH3   0  -0.641   3.8339   3.9267  -0.5605
 FEW  C03  C  CH3   0  -0.644   3.7524   3.7758   1.9556
 FEW  C04  C  CR6   0   0.167   2.7376   1.9663   0.5250
 FEW  C05  C  CR16  0  -0.296   1.4059   2.3467   0.6563
 FEW  C06  C  CR16  0  -0.278   0.3695   1.4398   0.5196
 FEW  C07  C  CR6   0  -0.043   0.6401   0.0998   0.2457
 FEW  C08  C  C     0   0.536  -0.4183  -0.9458   0.1136
 FEW  C11  C  CR6   0   0.439  -2.8260  -1.1888  -0.4645
 FEW  C12  C  CR16  0  -0.389  -3.9328  -0.4390  -0.8556
 FEW  C14  C  CH2   0  -0.311  -6.3429  -0.1939  -1.5050
 FEW  C16  C  CH2   0  -0.291  -7.2301   2.0470  -1.5515
 FEW  C19  C  CH3   0  -0.527  -8.8328   3.2906   0.8267
 FEW  C23  C  CR6   0  -0.158  -4.2088  -3.1443  -0.4528
 FEW  C29  C  CR16  0  -0.333   1.9609  -0.3038   0.1250
 FEW  C30  C  CR6   0  -0.112   3.0059   0.6143   0.2494
 FEW  C31  C  CSP   0   0.155   4.3377   0.1427   0.0883
 FEW  C32  C  CSP   0   0.086   5.4554  -0.2930  -0.0593
 FEW  C33  C  CR5   0   0.089   6.7607  -0.7720  -0.2236
 FEW  C34  C  CR15  0  -0.215   7.2651  -2.0280  -0.5341
 FEW  C36  C  CR56  0   0.435   8.9668  -0.7821  -0.3196
 FEW  C37  C  CR16  0  -0.124  10.2370  -0.1782  -0.2341
 FEW  C39  C  CR16  0  -0.152   9.2791   1.8337   0.2724
 FEW  C40  C  CR16  0  -0.028   8.0169   1.3396   0.2103
 FEW  F25  F  F     0  -0.316  -4.5648  -5.2490  -1.4337
 FEW  F26  F  F     0  -0.302  -3.3422  -5.1992   0.3344
 FEW  F27  F  F     0  -0.313  -5.4664  -4.8957   0.4835
 FEW  N10  N  NH1   0  -0.770  -1.6289  -0.4886  -0.2940
 FEW  N15  N  NT    0  -0.415  -6.3709   1.0986  -0.8649
 FEW  N18  N  NT    0  -0.403  -7.4179   3.4030   0.5346
 FEW  N35  N  N     0  -0.446   8.6031  -2.0267  -0.5908
 FEW  N38  N  N     0  -0.369  10.3891   1.0827   0.0518
 FEW  N41  N  N     0  -0.515   7.8710   0.0194  -0.0885
 FEW  O09  O  O     0  -0.456  -0.1767  -2.1170   0.3478
 FEW  H1   H  HCH2  0   0.228  -6.0946   3.7777  -1.0205
 FEW  H2   H  HCH2  0   0.235  -7.7807   4.1257  -1.3888
 FEW  H3   H  HCH2  0   0.234  -6.8965   2.3232   2.2428
 FEW  H4   H  HCH2  0   0.228  -5.5633   2.7042   1.1578
 FEW  H5   H  HCH2  0   0.241  -6.0351   0.3267   1.0475
 FEW  H6   H  HCH2  0   0.198  -7.7355   0.6054   0.6804
 FEW  H7   H  HCR6  0   0.267  -6.2815  -2.8565  -0.9790
 FEW  H8   H  HCR6  0   0.294  -2.1169  -3.1562   0.0367
 FEW  H9   H  HCH3  0   0.226   2.9145   4.5140  -0.5955
 FEW  H10  H  HCH3  0   0.237   4.6726   4.6215  -0.5032
 FEW  H11  H  HCH3  0   0.237   3.9163   3.3740  -1.4968
 FEW  H12  H  HCH1  0   0.248   4.7945   2.4562   0.6506
 FEW  H13  H  HCH3  0   0.224   2.8493   4.3869   1.9999
 FEW  H14  H  HCH3  0   0.238   3.7558   3.1153   2.8229
 FEW  H15  H  HCH3  0   0.239   4.6061   4.4493   2.0424
 FEW  H16  H  HCR6  0   0.264   1.1630   3.3788   0.8744
 FEW  H17  H  HCR6  0   0.265  -0.6439   1.7935   0.6618
 FEW  H18  H  HCR6  0   0.272  -3.8423   0.6329  -0.9936
 FEW  H19  H  HCH2  0   0.259  -6.2515  -0.0364  -2.5846
 FEW  H20  H  HCH2  0   0.216  -7.2751  -0.7646  -1.3586
 FEW  H21  H  HCH2  0   0.194  -8.2818   1.7127  -1.5682
 FEW  H22  H  HCH2  0   0.238  -6.9097   2.1314  -2.5931
 FEW  H23  H  HCH3  0   0.199  -9.3090   2.3548   0.5036
 FEW  H24  H  HCH3  0   0.231  -8.9894   3.3788   1.9032
 FEW  H25  H  HCH3  0   0.231  -9.3700   4.1120   0.3493
 FEW  H26  H  HCR6  0   0.266   2.1923  -1.3407  -0.0790
 FEW  H27  H  HCR5  0   0.282   6.6806  -2.9175  -0.7153
 FEW  H28  H  HCR6  0   0.292  11.1171  -0.7852  -0.4130
 FEW  H29  H  HCR6  0   0.288   9.4305   2.8780   0.5065
 FEW  H30  H  HCR6  0   0.320   7.1259   1.9246   0.3817
 FEW  H31  H  HNH1  0   0.425  -1.6851   0.4867  -0.5434
 FEW  C02  C  CH1   0  -0.369   3.8401   2.9889   0.6486

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
 FEW  C16  C17  single    1.525  0.020  1.525
 FEW  C16  N15  single    1.452  0.020  1.452
 FEW  C14  N15  single    1.443  0.020  1.443
 FEW  C14  C13  single    1.508  0.020  1.508
 FEW  C17  N18  single    1.453  0.020  1.453
 FEW  N15  C21  single    1.453  0.020  1.453
 FEW  C13  C22  aromatic  1.387  0.020  1.387
 FEW  C13  C12  aromatic  1.387  0.020  1.387
 FEW  N18  C19  single    1.449  0.020  1.449
 FEW  N18  C20  single    1.453  0.020  1.453
 FEW  C22  C23  aromatic  1.389  0.020  1.389
 FEW  C12  C11  aromatic  1.393  0.020  1.393
 FEW  C21  C20  single    1.524  0.020  1.524
 FEW  F27  C24  single    1.340  0.020  1.340
 FEW  C23  C24  single    1.498  0.020  1.498
 FEW  C23  C28  aromatic  1.387  0.020  1.387
 FEW  C11  C28  aromatic  1.396  0.020  1.396
 FEW  C11  N10  single    1.397  0.020  1.397
 FEW  C24  F25  single    1.342  0.020  1.342
 FEW  C24  F26  single    1.336  0.020  1.336
 FEW  N10  C08  single    1.357  0.020  1.357
 FEW  C06  C05  aromatic  1.384  0.020  1.384
 FEW  C06  C07  aromatic  1.394  0.020  1.394
 FEW  C05  C04  aromatic  1.391  0.020  1.391
 FEW  C08  C07  single    1.494  0.020  1.494
 FEW  C08  O09  double    1.219  0.020  1.219
 FEW  C03  C02  single    1.528  0.020  1.528
 FEW  C07  C29  aromatic  1.386  0.020  1.386
 FEW  C04  C02  single    1.509  0.020  1.509
 FEW  C04  C30  aromatic  1.406  0.020  1.406
 FEW  C29  C30  aromatic  1.397  0.020  1.397
 FEW  C02  C01  single    1.530  0.020  1.530
 FEW  C30  C31  single    1.422  0.020  1.422
 FEW  C31  C32  triple    1.209  0.020  1.209
 FEW  C32  C33  single    1.400  0.020  1.400
 FEW  C33  C34  aromatic  1.389  0.020  1.389
 FEW  C33  N41  aromatic  1.370  0.020  1.370
 FEW  C34  N35  aromatic  1.339  0.020  1.339
 FEW  N41  C40  aromatic  1.361  0.020  1.361
 FEW  N41  C36  aromatic  1.377  0.020  1.377
 FEW  N35  C36  aromatic  1.325  0.020  1.325
 FEW  C40  C39  aromatic  1.357  0.020  1.357
 FEW  C36  C37  aromatic  1.409  0.020  1.409
 FEW  C39  N38  aromatic  1.358  0.020  1.358
 FEW  C37  N38  aromatic  1.302  0.020  1.302
 FEW  C17  H1   single    0.970  0.020  1.090
 FEW  C17  H2   single    0.970  0.020  1.090
 FEW  C20  H3   single    0.970  0.020  1.090
 FEW  C20  H4   single    0.970  0.020  1.090
 FEW  C21  H5   single    0.970  0.020  1.090
 FEW  C21  H6   single    0.970  0.020  1.090
 FEW  C22  H7   single    0.930  0.020  1.080
 FEW  C28  H8   single    0.930  0.020  1.080
 FEW  C01  H9   single    0.970  0.020  1.090
 FEW  C01  H10  single    0.970  0.020  1.090
 FEW  C01  H11  single    0.970  0.020  1.090
 FEW  C02  H12  single    0.970  0.020  1.090
 FEW  C03  H13  single    0.970  0.020  1.090
 FEW  C03  H14  single    0.970  0.020  1.090
 FEW  C03  H15  single    0.970  0.020  1.090
 FEW  C05  H16  single    0.930  0.020  1.080
 FEW  C06  H17  single    0.930  0.020  1.080
 FEW  C12  H18  single    0.930  0.020  1.080
 FEW  C14  H19  single    0.970  0.020  1.090
 FEW  C14  H20  single    0.970  0.020  1.090
 FEW  C16  H21  single    0.970  0.020  1.090
 FEW  C16  H22  single    0.970  0.020  1.090
 FEW  C19  H23  single    0.970  0.020  1.090
 FEW  C19  H24  single    0.970  0.020  1.090
 FEW  C19  H25  single    0.970  0.020  1.090
 FEW  C29  H26  single    0.930  0.020  1.080
 FEW  C34  H27  single    0.930  0.020  1.080
 FEW  C37  H28  single    0.930  0.020  1.080
 FEW  C39  H29  single    0.930  0.020  1.080
 FEW  C40  H30  single    0.930  0.020  1.080
 FEW  N10  H31  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
 FEW  C14  C13  C12  120.00  3.000
 FEW  C12  C13  C22  119.16  3.000
 FEW  C14  C13  C22  120.83  3.000
 FEW  H2   C17  H1   107.20  3.000
 FEW  H2   C17  N18  109.31  3.000
 FEW  H1   C17  N18  108.31  3.000
 FEW  H2   C17  C16  109.84  3.000
 FEW  H1   C17  C16  108.16  3.000
 FEW  N18  C17  C16  113.80  3.000
 FEW  H4   C20  H3   107.21  3.000
 FEW  H4   C20  N18  108.43  3.000
 FEW  H3   C20  N18  109.34  3.000
 FEW  H4   C20  C21  108.39  3.000
 FEW  H3   C20  C21  109.73  3.000
 FEW  N18  C20  C21  113.53  3.000
 FEW  H6   C21  H5   106.69  3.000
 FEW  H6   C21  N15  111.30  3.000
 FEW  H5   C21  N15  109.59  3.000
 FEW  H6   C21  C20  110.18  3.000
 FEW  H5   C21  C20  109.03  3.000
 FEW  N15  C21  C20  109.97  3.000
 FEW  H7   C22  C23  121.03  3.000
 FEW  H7   C22  C13  119.39  3.000
 FEW  C23  C22  C13  119.58  3.000
 FEW  F27  C24  F26  106.97  3.000
 FEW  F26  C24  F25  106.82  3.000
 FEW  F27  C24  F25  106.38  3.000
 FEW  F26  C24  C23  113.04  3.000
 FEW  F25  C24  C23  111.51  3.000
 FEW  F27  C24  C23  111.72  3.000
 FEW  H8   C28  C23  120.93  3.000
 FEW  H8   C28  C11  120.29  3.000
 FEW  C23  C28  C11  118.78  3.000
 FEW  H11  C01  H10  108.06  3.000
 FEW  H11  C01  H9   107.99  3.000
 FEW  H10  C01  H9   107.86  3.000
 FEW  H11  C01  C02  111.57  3.000
 FEW  H10  C01  C02  110.23  3.000
 FEW  H9   C01  C02  111.01  3.000
 FEW  H15  C03  H14  107.95  3.000
 FEW  H15  C03  H13  107.37  3.000
 FEW  H14  C03  H13  108.03  3.000
 FEW  H15  C03  C02  109.94  3.000
 FEW  H14  C03  C02  111.62  3.000
 FEW  H13  C03  C02  111.75  3.000
 FEW  C30  C04  C05  117.66  3.000
 FEW  C30  C04  C02  121.90  3.000
 FEW  C05  C04  C02  120.43  3.000
 FEW  H16  C05  C06  118.47  3.000
 FEW  H16  C05  C04  119.64  3.000
 FEW  C06  C05  C04  121.90  3.000
 FEW  H17  C06  C07  121.42  3.000
 FEW  H17  C06  C05  118.29  3.000
 FEW  C07  C06  C05  120.26  3.000
 FEW  C29  C07  C08  117.62  3.000
 FEW  C29  C07  C06  118.80  3.000
 FEW  C08  C07  C06  123.55  3.000
 FEW  O09  C08  N10  123.95  3.000
 FEW  O09  C08  C07  121.02  3.000
 FEW  N10  C08  C07  115.02  3.000
 FEW  N10  C11  C12  116.44  3.000
 FEW  N10  C11  C28  124.09  3.000
 FEW  C12  C11  C28  119.47  3.000
 FEW  H18  C12  C11  120.10  3.000
 FEW  H18  C12  C13  118.53  3.000
 FEW  C11  C12  C13  121.36  3.000
 FEW  H20  C14  H19  106.02  3.000
 FEW  H20  C14  N15  112.85  3.000
 FEW  H19  C14  N15  108.07  3.000
 FEW  H20  C14  C13  109.21  3.000
 FEW  H19  C14  C13  108.21  3.000
 FEW  N15  C14  C13  112.19  3.000
 FEW  H22  C16  H21  106.76  3.000
 FEW  H22  C16  N15  109.12  3.000
 FEW  H21  C16  N15  111.91  3.000
 FEW  H22  C16  C17  108.93  3.000
 FEW  H21  C16  C17  110.33  3.000
 FEW  N15  C16  C17  109.70  3.000
 FEW  H25  C19  H24  107.46  3.000
 FEW  H25  C19  H23  107.41  3.000
 FEW  H24  C19  H23  107.26  3.000
 FEW  H25  C19  N18  109.51  3.000
 FEW  H24  C19  N18  109.43  3.000
 FEW  H23  C19  N18  115.47  3.000
 FEW  C28  C23  C24  120.13  3.000
 FEW  C28  C23  C22  121.64  3.000
 FEW  C24  C23  C22  118.22  3.000
 FEW  H26  C29  C30  119.14  3.000
 FEW  H26  C29  C07  119.95  3.000
 FEW  C30  C29  C07  120.91  3.000
 FEW  C31  C30  C29  118.20  3.000
 FEW  C31  C30  C04  121.33  3.000
 FEW  C29  C30  C04  120.47  3.000
 FEW  C32  C31  C30  180.00  3.000
 FEW  C33  C32  C31  180.00  3.000
 FEW  N41  C33  C34  104.49  3.000
 FEW  N41  C33  C32  123.12  3.000
 FEW  C34  C33  C32  132.40  3.000
 FEW  H27  C34  N35  122.32  3.000
 FEW  H27  C34  C33  125.88  3.000
 FEW  N35  C34  C33  111.80  3.000
 FEW  N41  C36  N35  111.27  3.000
 FEW  N35  C36  C37  131.50  3.000
 FEW  N41  C36  C37  117.24  3.000
 FEW  H28  C37  N38  118.93  3.000
 FEW  H28  C37  C36  118.81  3.000
 FEW  N38  C37  C36  122.26  3.000
 FEW  H29  C39  N38  117.06  3.000
 FEW  H29  C39  C40  119.48  3.000
 FEW  N38  C39  C40  123.47  3.000
 FEW  H30  C40  N41  118.16  3.000
 FEW  H30  C40  C39  124.27  3.000
 FEW  N41  C40  C39  117.57  3.000
 FEW  H31  N10  C11  114.01  3.000
 FEW  H31  N10  C08  116.74  3.000
 FEW  C11  N10  C08  129.22  3.000
 FEW  C16  N15  C14  112.76  3.000
 FEW  C14  N15  C21  112.43  3.000
 FEW  C16  N15  C21  110.80  3.000
 FEW  C19  N18  C20  113.39  3.000
 FEW  C20  N18  C17  109.50  3.000
 FEW  C19  N18  C17  113.49  3.000
 FEW  C36  N35  C34  105.46  3.000
 FEW  C39  N38  C37  118.41  3.000
 FEW  C40  N41  C36  121.06  3.000
 FEW  C36  N41  C33  106.98  3.000
 FEW  C40  N41  C33  131.95  3.000
 FEW  H12  C02  C04  107.93  3.000
 FEW  H12  C02  C03  107.43  3.000
 FEW  C04  C02  C03  112.15  3.000
 FEW  H12  C02  C01  107.68  3.000
 FEW  C04  C02  C01  110.35  3.000
 FEW  C03  C02  C01  111.10  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
 FEW  CONST_01  C28  C23  C22  C13    0.00   0.0  0
 FEW  CONST_02  C28  C11  C12  C13    0.00   0.0  0
 FEW  CONST_03  C11  C12  C13  C22    0.00   0.0  0
 FEW  CONST_04  C11  C28  C23  C22    0.00   0.0  0
 FEW  CONST_05  C07  C06  C05  C04    0.00   0.0  0
 FEW  CONST_06  C07  C29  C30  C04    0.00   0.0  0
 FEW  CONST_07  C29  C07  C06  C05    0.00   0.0  0
 FEW  CONST_08  C29  C30  C04  C05    0.00   0.0  0
 FEW  CONST_09  C30  C04  C05  C06    0.00   0.0  0
 FEW  CONST_10  C30  C29  C07  C06    0.00   0.0  0
 FEW  CONST_11  C23  C22  C13  C12    0.00   0.0  0
 FEW  CONST_12  C23  C28  C11  C12    0.00   0.0  0
 FEW  CONST_13  C36  N35  C34  C33    0.00   0.0  0
 FEW  CONST_14  C39  C40  N41  C33  180.00   0.0  0
 FEW  CONST_15  N35  C36  N41  C33    0.00   0.0  0
 FEW  CONST_16  C37  C36  N41  C33  180.00   0.0  0
 FEW  CONST_17  C40  N41  C33  C34  180.00   0.0  0
 FEW  CONST_18  C36  N41  C33  C34    0.00   0.0  0
 FEW  CONST_19  N41  C36  N35  C34    0.00   0.0  0
 FEW  CONST_20  C37  C36  N35  C34  180.00   0.0  0
 FEW  CONST_21  C39  C40  N41  C36    0.00   0.0  0
 FEW  CONST_22  C39  N38  C37  C36    0.00   0.0  0
 FEW  CONST_23  C40  N41  C36  C37    0.00   0.0  0
 FEW  CONST_24  C40  C39  N38  C37    0.00   0.0  0
 FEW  CONST_25  N35  C36  N41  C40  180.00   0.0  0
 FEW  CONST_26  N41  C33  C34  N35    0.00   0.0  0
 FEW  CONST_27  N38  C37  C36  N35  180.00   0.0  0
 FEW  CONST_28  N41  C40  C39  N38    0.00   0.0  0
 FEW  CONST_29  N41  C36  C37  N38    0.00   0.0  0
 FEW  CONST_30  C24  C23  C22  C13  180.00   0.0  0
 FEW  CONST_31  N10  C11  C12  C13  180.00   0.0  0
 FEW  CONST_32  C11  C28  C23  C24  180.00   0.0  0
 FEW  CONST_33  C06  C05  C04  C02  180.00   0.0  0
 FEW  CONST_34  C29  C30  C04  C02  180.00   0.0  0
 FEW  CONST_35  C08  C07  C06  C05  180.00   0.0  0
 FEW  CONST_36  C31  C30  C04  C05  180.00   0.0  0
 FEW  CONST_37  C31  C30  C29  C07  180.00   0.0  0
 FEW  CONST_38  C30  C29  C07  C08  180.00   0.0  0
 FEW  CONST_39  C14  C13  C12  C11  180.00   0.0  0
 FEW  CONST_40  C23  C22  C13  C14  180.00   0.0  0
 FEW  CONST_41  N10  C11  C28  C23  180.00   0.0  0
 FEW  CONST_42  N35  C34  C33  C32  180.00   0.0  0
 FEW  CONST_43  C40  N41  C33  C32    0.00   0.0  0
 FEW  CONST_44  C36  N41  C33  C32  180.00   0.0  0
 FEW  CONST_45  H18  C12  C13  C22  180.00   0.0  0
 FEW  CONST_46  H8   C28  C23  C22  180.00   0.0  0
 FEW  CONST_47  H7   C22  C23  C28  180.00   0.0  0
 FEW  CONST_48  H17  C06  C05  C04  180.00   0.0  0
 FEW  CONST_49  H26  C29  C30  C04  180.00   0.0  0
 FEW  CONST_50  H16  C05  C06  C07  180.00   0.0  0
 FEW  CONST_51  H30  C40  N41  C33    0.00   0.0  0
 FEW  CONST_52  H27  C34  N35  C36  180.00   0.0  0
 FEW  CONST_53  H29  C39  N38  C37  180.00   0.0  0
 FEW  CONST_54  H28  C37  N38  C39  180.00   0.0  0
 FEW  CONST_55  C11  N10  C08  C07  180.00   0.0  0
 FEW  CONST_56  C08  N10  C11  C28    0.00   0.0  0
 FEW  CONST_57  C12  C11  N10  C08  180.00   0.0  0
 FEW  CONST_58  H31  N10  C11  C28  180.00   0.0  0
 FEW  CONST_59  O09  C08  N10  C11    0.00   0.0  0
 FEW  Var_01    C21  N15  C16  C17   57.62  30.0  1
 FEW  Var_02    C21  C20  N18  C17  -52.44  30.0  1
 FEW  Var_03    C16  C17  N18  C20   52.54  30.0  1
 FEW  Var_04    C16  N15  C21  C20  -57.82  30.0  1
 FEW  Var_05    N18  C17  C16  N15  -55.91  30.0  1
 FEW  Var_06    N18  C20  C21  N15   55.97  30.0  1
 FEW  Var_07    N15  C14  C13  C22  141.18  30.0  1
 FEW  Var_08    F27  C24  C23  C22  -48.12  30.0  2
 FEW  Var_09    C05  C04  C02  C01  -70.26  30.0  2
 FEW  Var_10    N10  C08  C07  C06   27.19  30.0  2
 FEW  Var_11    H23  C19  N18  C17   64.02  30.0  3
 FEW  Var_12    H13  C03  C02  C04  -65.15  30.0  3
 FEW  Var_13    H9   C01  C02  C04   64.41  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
 FEW  plan-1  C13  0.020
 FEW  plan-1  C22  0.020
 FEW  plan-1  C24  0.020
 FEW  plan-1  C28  0.020
 FEW  plan-1  C11  0.020
 FEW  plan-1  C12  0.020
 FEW  plan-1  C14  0.020
 FEW  plan-1  C23  0.020
 FEW  plan-1  N10  0.020
 FEW  plan-1  H7   0.020
 FEW  plan-1  H8   0.020
 FEW  plan-1  H18  0.020
 FEW  plan-2  C04  0.020
 FEW  plan-2  C05  0.020
 FEW  plan-2  C06  0.020
 FEW  plan-2  C07  0.020
 FEW  plan-2  C08  0.020
 FEW  plan-2  C29  0.020
 FEW  plan-2  C30  0.020
 FEW  plan-2  C31  0.020
 FEW  plan-2  C32  0.020
 FEW  plan-2  H16  0.020
 FEW  plan-2  H17  0.020
 FEW  plan-2  H26  0.020
 FEW  plan-2  C02  0.020
 FEW  plan-3  C31  0.020
 FEW  plan-3  C32  0.020
 FEW  plan-3  C33  0.020
 FEW  plan-3  C34  0.020
 FEW  plan-3  C36  0.020
 FEW  plan-3  C37  0.020
 FEW  plan-3  C39  0.020
 FEW  plan-3  C40  0.020
 FEW  plan-3  N35  0.020
 FEW  plan-3  N38  0.020
 FEW  plan-3  N41  0.020
 FEW  plan-3  H27  0.020
 FEW  plan-3  H28  0.020
 FEW  plan-3  H29  0.020
 FEW  plan-3  H30  0.020
 FEW  plan-4  C07  0.020
 FEW  plan-4  C08  0.020
 FEW  plan-4  C11  0.020
 FEW  plan-4  N10  0.020
 FEW  plan-4  O09  0.020
 FEW  plan-4  H31  0.020

