# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Aug  3 09:40:09 2022
#   Inital geometry file: a 127 line input string
#   Ligand name: 5-chloro-N~2~-[4-(4-methylpiperazin-1-yl)phenyl]-N~4~-{[(2R)-oxolan-2-yl]methyl}pyrimidine-2,4-diamine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CN1CCN(CC1)c2ccc(Nc3ncc(Cl)c(NC[C@H]4CCCO4)n3)cc2
#
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
 WTP  WTP  "5-chloro-N~2~-[4-(4-methylpiperazin-1-yl)phenyl]-N~4~-{[(2R)-oxolan-2-yl]methyl}pyrimidine-2,4-diamine"
  ligand  55  28  .  2022-08-11  2022-08-11
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_WTP
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
 WTP  C4   C   CR6   0   0.659  25.2393  29.7182  22.0473
 WTP  C5   C   CR6   0  -0.248  25.2324  31.0976  21.7462
 WTP  C6   C   CR16  0  -0.001  26.3696  31.8117  22.0356
 WTP  N1   N   N     0  -0.493  27.4500  31.2673  22.5772
 WTP  N3   N   N     0  -0.529  26.3268  29.1760  22.5909
 WTP  C2   C   CR6   0   0.595  27.3711  29.9560  22.8306
 WTP  CAE  C   CH2   0  -0.341  24.1453  27.5216  22.1277
 WTP  CAF  C   CH1   0   0.046  23.8760  27.2704  23.6139
 WTP  CAH  C   CH2   0  -0.151  22.7116  25.3419  24.2302
 WTP  CAI  C   CH2   0  -0.500  21.6810  26.3888  23.8385
 WTP  CAJ  C   CH2   0  -0.496  22.4685  27.6776  24.0458
 WTP  CAN  C   CR6   0   0.334  28.8039  28.1317  23.7999
 WTP  CAO  C   CR16  0  -0.317  27.9657  27.0239  23.7168
 WTP  CAP  C   CR16  0  -0.346  28.3899  25.7771  24.1651
 WTP  CAQ  C   CR6   0   0.344  29.6637  25.5721  24.6946
 WTP  CAS  C   CH2   0  -0.313  29.2873  23.1711  24.8405
 WTP  CAT  C   CH2   0  -0.276  30.0658  21.8830  25.0363
 WTP  CAW  C   CH2   0  -0.282  31.4900  22.9471  26.6019
 WTP  CAX  C   CH2   0  -0.306  30.7245  24.2434  26.4312
 WTP  CAY  C   CR16  0  -0.310  30.5005  26.6947  24.7705
 WTP  CAZ  C   CR16  0  -0.338  30.0802  27.9360  24.3431
 WTP  NAD  N   NH1   0  -0.662  24.1904  28.9268  21.7963
 WTP  NAM  N   NH1   0  -0.767  28.4907  29.4271  23.3878
 WTP  NAR  N   NT    0  -0.512  30.1309  24.3180  25.1037
 WTP  NAU  N   NT    0  -0.409  30.6317  21.8053  26.3664
 WTP  OAG  O   O2    0  -0.504  23.9745  25.8732  23.8533
 WTP  CL5  CL  CL    0  -0.126  23.8471  31.8553  21.0437
 WTP  H6   H   HCR6  0   0.282  26.4099  32.8748  21.8213
 WTP  HAF  H   HCH2  0   0.262  23.3548  27.0725  21.5239
 WTP  HAE  H   HCH2  0   0.260  25.0833  27.0450  21.8385
 WTP  HAG  H   HCH1  0   0.233  24.6420  27.7859  24.2020
 WTP  HAH  H   HCH2  0   0.223  22.5624  24.3828  23.7293
 WTP  HAI  H   HCH2  0   0.202  22.6861  25.1617  25.3117
 WTP  HAK  H   HCH2  0   0.238  21.3838  26.2757  22.7935
 WTP  HAJ  H   HCH2  0   0.250  20.7791  26.3336  24.4473
 WTP  HAL  H   HCH2  0   0.245  22.4618  27.9644  25.0995
 WTP  HAM  H   HCH2  0   0.248  22.0814  28.5227  23.4759
 WTP  HAO  H   HCR6  0   0.305  26.9714  27.1202  23.3137
 WTP  HAP  H   HCR6  0   0.261  27.6841  24.9607  24.0926
 WTP  HAT  H   HCH2  0   0.248  28.9403  23.2033  23.8066
 WTP  HAU  H   HCH2  0   0.238  29.3859  21.0410  24.8847
 WTP  HAV  H   HCH2  0   0.191  30.8463  21.8115  24.2582
 WTP  HAX  H   HCH3  0   0.232  31.7270  20.5149  27.5889
 WTP  HAY  H   HCH3  0   0.232  30.6557  19.7181  26.4359
 WTP  HAW  H   HCH3  0   0.191  32.1813  20.4242  25.8793
 WTP  HA0  H   HCH2  0   0.191  32.3599  22.9513  25.9214
 WTP  HAZ  H   HCH2  0   0.238  31.8791  22.9010  27.6220
 WTP  HA2  H   HCH2  0   0.251  31.4159  25.0702  26.5838
 WTP  HA1  H   HCH2  0   0.211  29.9502  24.3193  27.2097
 WTP  HA3  H   HCR6  0   0.258  31.5090  26.6005  25.1524
 WTP  HA4  H   HCR6  0   0.262  30.7659  28.7727  24.4184
 WTP  HAD  H   HNH1  0   0.401  23.3592  29.3467  21.4146
 WTP  H6M  H   HNH1  0   0.405  29.2191  30.1109  23.5278
 WTP  HAS  H   HCH2  0   0.208  28.3949  23.1614  25.4859
 WTP  CAV  C   CH3   0  -0.516  31.3358  20.5604  26.5715

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
 WTP  CL5  C5   single    1.728  0.020  1.728
 WTP  C5   C6   aromatic  1.374  0.020  1.374
 WTP  C5   C4   aromatic  1.412  0.020  1.412
 WTP  C6   N1   aromatic  1.326  0.020  1.326
 WTP  NAD  CAE  single    1.444  0.020  1.444
 WTP  NAD  C4   single    1.338  0.020  1.338
 WTP  CAE  CAF  single    1.531  0.020  1.531
 WTP  C4   N3   aromatic  1.331  0.020  1.331
 WTP  N1   C2   aromatic  1.338  0.020  1.338
 WTP  N3   C2   aromatic  1.325  0.020  1.325
 WTP  C2   NAM  single    1.358  0.020  1.358
 WTP  CAH  OAG  single    1.421  0.020  1.421
 WTP  CAH  CAI  single    1.520  0.020  1.520
 WTP  CAF  OAG  single    1.421  0.020  1.421
 WTP  CAF  CAJ  single    1.528  0.020  1.528
 WTP  NAM  CAN  single    1.395  0.020  1.395
 WTP  CAI  CAJ  single    1.525  0.020  1.525
 WTP  CAN  CAO  aromatic  1.392  0.020  1.392
 WTP  CAN  CAZ  aromatic  1.401  0.020  1.401
 WTP  CAO  CAP  aromatic  1.391  0.020  1.391
 WTP  CAZ  CAY  aromatic  1.378  0.020  1.378
 WTP  CAP  CAQ  aromatic  1.395  0.020  1.395
 WTP  CAY  CAQ  aromatic  1.402  0.020  1.402
 WTP  CAQ  NAR  single    1.399  0.020  1.399
 WTP  NAR  CAS  single    1.448  0.020  1.448
 WTP  NAR  CAX  single    1.456  0.020  1.456
 WTP  CAS  CAT  single    1.518  0.020  1.518
 WTP  CAT  NAU  single    1.448  0.020  1.448
 WTP  CAX  CAW  single    1.515  0.020  1.515
 WTP  NAU  CAW  single    1.448  0.020  1.448
 WTP  NAU  CAV  single    1.445  0.020  1.445
 WTP  C6   H6   single    0.930  0.020  1.080
 WTP  CAE  HAF  single    0.970  0.020  1.090
 WTP  CAE  HAE  single    0.970  0.020  1.090
 WTP  CAF  HAG  single    0.970  0.020  1.090
 WTP  CAH  HAH  single    0.970  0.020  1.090
 WTP  CAH  HAI  single    0.970  0.020  1.090
 WTP  CAI  HAK  single    0.970  0.020  1.090
 WTP  CAI  HAJ  single    0.970  0.020  1.090
 WTP  CAJ  HAL  single    0.970  0.020  1.090
 WTP  CAJ  HAM  single    0.970  0.020  1.090
 WTP  CAO  HAO  single    0.930  0.020  1.080
 WTP  CAP  HAP  single    0.930  0.020  1.080
 WTP  CAS  HAS  single    0.970  0.020  1.090
 WTP  CAS  HAT  single    0.970  0.020  1.090
 WTP  CAT  HAU  single    0.970  0.020  1.090
 WTP  CAT  HAV  single    0.970  0.020  1.090
 WTP  CAV  HAX  single    0.970  0.020  1.090
 WTP  CAV  HAY  single    0.970  0.020  1.090
 WTP  CAV  HAW  single    0.970  0.020  1.090
 WTP  CAW  HA0  single    0.970  0.020  1.090
 WTP  CAW  HAZ  single    0.970  0.020  1.090
 WTP  CAX  HA2  single    0.970  0.020  1.090
 WTP  CAX  HA1  single    0.970  0.020  1.090
 WTP  CAY  HA3  single    0.930  0.020  1.080
 WTP  CAZ  HA4  single    0.930  0.020  1.080
 WTP  NAD  HAD  single    0.860  0.020  1.020
 WTP  NAM  H6M  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
 WTP  NAD  C4   N3   118.43  3.000
 WTP  N3   C4   C5   119.28  3.000
 WTP  NAD  C4   C5   122.29  3.000
 WTP  CL5  C5   C6   121.42  3.000
 WTP  C6   C5   C4   117.32  3.000
 WTP  CL5  C5   C4   121.26  3.000
 WTP  H6   C6   N1   116.92  3.000
 WTP  H6   C6   C5   119.90  3.000
 WTP  N1   C6   C5   123.18  3.000
 WTP  C2   N1   C6   115.59  3.000
 WTP  C2   N3   C4   118.54  3.000
 WTP  NAM  C2   N3   119.65  3.000
 WTP  NAM  C2   N1   114.26  3.000
 WTP  N3   C2   N1   126.10  3.000
 WTP  HAE  CAE  HAF  107.23  3.000
 WTP  HAE  CAE  NAD  109.71  3.000
 WTP  HAF  CAE  NAD  107.22  3.000
 WTP  HAE  CAE  CAF  109.68  3.000
 WTP  HAF  CAE  CAF  110.01  3.000
 WTP  NAD  CAE  CAF  112.82  3.000
 WTP  HAG  CAF  OAG  108.90  3.000
 WTP  HAG  CAF  CAJ  111.55  3.000
 WTP  OAG  CAF  CAJ  106.16  3.000
 WTP  HAG  CAF  CAE  108.73  3.000
 WTP  CAJ  CAF  CAE  113.13  3.000
 WTP  OAG  CAF  CAE  108.22  3.000
 WTP  HAI  CAH  HAH  107.75  3.000
 WTP  HAI  CAH  OAG  110.10  3.000
 WTP  HAH  CAH  OAG  109.15  3.000
 WTP  HAI  CAH  CAI  110.57  3.000
 WTP  HAH  CAH  CAI  113.19  3.000
 WTP  OAG  CAH  CAI  106.06  3.000
 WTP  HAJ  CAI  HAK  107.71  3.000
 WTP  HAJ  CAI  CAJ  113.23  3.000
 WTP  HAK  CAI  CAJ  110.98  3.000
 WTP  HAJ  CAI  CAH  112.48  3.000
 WTP  HAK  CAI  CAH  111.08  3.000
 WTP  CAJ  CAI  CAH  101.36  3.000
 WTP  HAM  CAJ  HAL  107.37  3.000
 WTP  HAM  CAJ  CAI  113.63  3.000
 WTP  HAL  CAJ  CAI  110.49  3.000
 WTP  HAM  CAJ  CAF  112.70  3.000
 WTP  HAL  CAJ  CAF  110.40  3.000
 WTP  CAI  CAJ  CAF  102.25  3.000
 WTP  NAM  CAN  CAZ  116.67  3.000
 WTP  CAZ  CAN  CAO  117.43  3.000
 WTP  NAM  CAN  CAO  125.90  3.000
 WTP  HAO  CAO  CAP  118.82  3.000
 WTP  HAO  CAO  CAN  120.47  3.000
 WTP  CAP  CAO  CAN  120.70  3.000
 WTP  HAP  CAP  CAQ  120.69  3.000
 WTP  HAP  CAP  CAO  117.13  3.000
 WTP  CAQ  CAP  CAO  122.18  3.000
 WTP  NAR  CAQ  CAY  120.16  3.000
 WTP  NAR  CAQ  CAP  123.21  3.000
 WTP  CAY  CAQ  CAP  116.61  3.000
 WTP  HAT  CAS  HAS  107.33  3.000
 WTP  HAT  CAS  NAR  109.52  3.000
 WTP  HAS  CAS  NAR  111.87  3.000
 WTP  HAT  CAS  CAT  108.09  3.000
 WTP  HAS  CAS  CAT  109.43  3.000
 WTP  NAR  CAS  CAT  110.49  3.000
 WTP  HAV  CAT  HAU  106.99  3.000
 WTP  HAV  CAT  NAU  111.57  3.000
 WTP  HAU  CAT  NAU  109.23  3.000
 WTP  HAV  CAT  CAS  109.06  3.000
 WTP  HAU  CAT  CAS  108.47  3.000
 WTP  NAU  CAT  CAS  111.38  3.000
 WTP  HAZ  CAW  HA0  107.14  3.000
 WTP  HAZ  CAW  NAU  109.26  3.000
 WTP  HA0  CAW  NAU  111.70  3.000
 WTP  HAZ  CAW  CAX  108.73  3.000
 WTP  HA0  CAW  CAX  108.98  3.000
 WTP  NAU  CAW  CAX  110.91  3.000
 WTP  HA1  CAX  HA2  107.17  3.000
 WTP  HA1  CAX  NAR  110.77  3.000
 WTP  HA2  CAX  NAR  110.35  3.000
 WTP  HA1  CAX  CAW  109.56  3.000
 WTP  HA2  CAX  CAW  108.25  3.000
 WTP  NAR  CAX  CAW  110.64  3.000
 WTP  HA3  CAY  CAZ  118.16  3.000
 WTP  HA3  CAY  CAQ  120.36  3.000
 WTP  CAZ  CAY  CAQ  121.48  3.000
 WTP  HA4  CAZ  CAY  118.71  3.000
 WTP  HA4  CAZ  CAN  119.69  3.000
 WTP  CAY  CAZ  CAN  121.59  3.000
 WTP  HAD  NAD  CAE  117.85  3.000
 WTP  HAD  NAD  C4   118.15  3.000
 WTP  CAE  NAD  C4   123.85  3.000
 WTP  H6M  NAM  CAN  115.23  3.000
 WTP  H6M  NAM  C2   112.85  3.000
 WTP  CAN  NAM  C2   131.92  3.000
 WTP  CAX  NAR  CAS  111.26  3.000
 WTP  CAX  NAR  CAQ  116.65  3.000
 WTP  CAS  NAR  CAQ  117.53  3.000
 WTP  CAW  NAU  CAV  111.56  3.000
 WTP  CAV  NAU  CAT  111.54  3.000
 WTP  CAW  NAU  CAT  109.81  3.000
 WTP  CAH  OAG  CAF  110.53  3.000
 WTP  HAW  CAV  HAY  107.76  3.000
 WTP  HAW  CAV  HAX  107.81  3.000
 WTP  HAY  CAV  HAX  107.90  3.000
 WTP  HAW  CAV  NAU  113.05  3.000
 WTP  HAY  CAV  NAU  110.10  3.000
 WTP  HAX  CAV  NAU  110.06  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
 WTP  CONST_01  N1   C6   C5   C4      0.00   0.0  0
 WTP  CONST_02  N1   C2   N3   C4      0.00   0.0  0
 WTP  CONST_03  C2   N1   C6   C5      0.00   0.0  0
 WTP  CONST_04  C2   N3   C4   C5      0.00   0.0  0
 WTP  CONST_05  N3   C4   C5   C6      0.00   0.0  0
 WTP  CONST_06  N3   C2   N1   C6      0.00   0.0  0
 WTP  CONST_07  CAQ  CAP  CAO  CAN     0.00   0.0  0
 WTP  CONST_08  CAQ  CAY  CAZ  CAN     0.00   0.0  0
 WTP  CONST_09  CAY  CAZ  CAN  CAO     0.00   0.0  0
 WTP  CONST_10  CAY  CAQ  CAP  CAO     0.00   0.0  0
 WTP  CONST_11  CAZ  CAN  CAO  CAP     0.00   0.0  0
 WTP  CONST_12  CAZ  CAY  CAQ  CAP     0.00   0.0  0
 WTP  CONST_13  NAR  CAQ  CAP  CAO   180.00   0.0  0
 WTP  CONST_14  NAR  CAQ  CAY  CAZ   180.00   0.0  0
 WTP  CONST_15  NAM  C2   N3   C4    180.00   0.0  0
 WTP  CONST_16  NAD  C4   C5   C6    180.00   0.0  0
 WTP  CONST_17  NAM  C2   N1   C6    180.00   0.0  0
 WTP  CONST_18  CL5  C5   C6   N1    180.00   0.0  0
 WTP  CONST_19  CL5  C5   C4   N3    180.00   0.0  0
 WTP  CONST_20  NAD  C4   N3   C2    180.00   0.0  0
 WTP  CONST_21  NAM  CAN  CAO  CAP   180.00   0.0  0
 WTP  CONST_22  NAM  CAN  CAZ  CAY   180.00   0.0  0
 WTP  CONST_23  H6   C6   C5   C4    180.00   0.0  0
 WTP  CONST_24  H6   C6   N1   C2    180.00   0.0  0
 WTP  CONST_25  HAP  CAP  CAO  CAN   180.00   0.0  0
 WTP  CONST_26  HA3  CAY  CAZ  CAN   180.00   0.0  0
 WTP  CONST_27  HA4  CAZ  CAN  CAO   180.00   0.0  0
 WTP  CONST_28  HA3  CAY  CAQ  CAP   180.00   0.0  0
 WTP  CONST_29  HAO  CAO  CAP  CAQ   180.00   0.0  0
 WTP  CONST_30  HA4  CAZ  CAY  CAQ   180.00   0.0  0
 WTP  CONST_31  HAP  CAP  CAQ  CAY   180.00   0.0  0
 WTP  CONST_32  HAO  CAO  CAN  CAZ   180.00   0.0  0
 WTP  CONST_33  HAP  CAP  CAQ  NAR     0.00   0.0  0
 WTP  CONST_34  HA3  CAY  CAQ  NAR     0.00   0.0  0
 WTP  CONST_35  CAE  NAD  C4   C5    180.00   0.0  0
 WTP  CONST_36  CAE  NAD  C4   N3      0.00   0.0  0
 WTP  CONST_37  HAD  NAD  C4   C5      0.00   0.0  0
 WTP  CONST_38  HAD  NAD  C4   N3    180.00   0.0  0
 WTP  Var_01    CAI  CAH  OAG  CAF    16.14  30.0  1
 WTP  Var_02    CAH  CAI  CAJ  CAF    35.80  30.0  1
 WTP  Var_03    OAG  CAH  CAI  CAJ   -32.62  30.0  1
 WTP  Var_04    CAS  NAR  CAQ  CAP     6.02  30.0  2
 WTP  Var_05    CAX  NAR  CAQ  CAP  -129.97  30.0  2
 WTP  Var_06    CAT  CAS  NAR  CAQ   166.50  30.0  1
 WTP  Var_07    CAW  CAX  NAR  CAQ  -165.64  30.0  1
 WTP  Var_08    CAY  CAQ  NAR  CAS  -172.13  30.0  2
 WTP  Var_09    CAW  CAX  NAR  CAS    55.76  30.0  1
 WTP  Var_10    CAW  NAU  CAT  CAS   -57.73  30.0  1
 WTP  Var_11    CAX  NAR  CAS  CAT   -55.29  30.0  1
 WTP  Var_12    CAX  CAW  NAU  CAT    57.83  30.0  1
 WTP  Var_13    CAY  CAQ  NAR  CAX    51.89  30.0  2
 WTP  Var_14    NAU  CAT  CAS  NAR    56.63  30.0  1
 WTP  Var_15    NAU  CAW  CAX  NAR   -57.05  30.0  1
 WTP  Var_16    CAN  NAM  C2   N1    179.63  30.0  2
 WTP  Var_17    CAN  NAM  C2   N3     -0.20  30.0  2
 WTP  Var_18    CAO  CAN  NAM  C2      0.08  30.0  2
 WTP  Var_19    CAZ  CAN  NAM  C2    179.96  30.0  2
 WTP  Var_20    CAV  NAU  CAT  CAS   178.07  30.0  1
 WTP  Var_21    CAX  CAW  NAU  CAV  -177.98  30.0  1
 WTP  Var_22    HAH  CAH  OAG  CAF   138.40  30.0  1
 WTP  Var_23    HAI  CAH  OAG  CAF  -103.52  30.0  1
 WTP  Var_24    HAK  CAI  CAJ  CAF   -82.23  30.0  1
 WTP  Var_25    HAJ  CAI  CAJ  CAF   156.50  30.0  1
 WTP  Var_26    HAL  CAJ  CAI  CAH   -81.71  30.0  1
 WTP  Var_27    HAM  CAJ  CAI  CAH   157.54  30.0  1
 WTP  Var_28    HAH  CAH  CAI  CAJ  -152.27  30.0  1
 WTP  Var_29    HAI  CAH  CAI  CAJ    86.73  30.0  1
 WTP  Var_30    HAS  CAS  NAR  CAQ   -71.32  30.0  1
 WTP  Var_31    HAT  CAS  NAR  CAQ    47.55  30.0  1
 WTP  Var_32    HA2  CAX  NAR  CAQ   -45.86  30.0  1
 WTP  Var_33    HA1  CAX  NAR  CAQ    72.66  30.0  1
 WTP  Var_34    HA2  CAX  NAR  CAS   175.54  30.0  1
 WTP  Var_35    HA1  CAX  NAR  CAS   -65.94  30.0  1
 WTP  Var_36    HA0  CAW  NAU  CAT   -63.96  30.0  1
 WTP  Var_37    HAZ  CAW  NAU  CAT   177.68  30.0  1
 WTP  Var_38    HAU  CAT  NAU  CAW  -177.52  30.0  1
 WTP  Var_39    HAV  CAT  NAU  CAW    64.41  30.0  1
 WTP  Var_40    HAS  CAS  NAR  CAX    66.89  30.0  1
 WTP  Var_41    HAT  CAS  NAR  CAX  -174.24  30.0  1
 WTP  Var_42    HAU  CAT  CAS  NAR   176.87  30.0  1
 WTP  Var_43    HAV  CAT  CAS  NAR   -66.95  30.0  1
 WTP  Var_44    HA0  CAW  CAX  NAR    66.31  30.0  1
 WTP  Var_45    HAZ  CAW  CAX  NAR  -177.21  30.0  1
 WTP  Var_46    HAS  CAS  CAT  NAU   -66.98  30.0  1
 WTP  Var_47    HAT  CAS  CAT  NAU   176.45  30.0  1
 WTP  Var_48    HA2  CAX  CAW  NAU  -178.09  30.0  1
 WTP  Var_49    HA1  CAX  CAW  NAU    65.35  30.0  1
 WTP  Var_50    HAK  CAI  CAH  OAG    85.34  30.0  1
 WTP  Var_51    HAJ  CAI  CAH  OAG  -153.84  30.0  1
 WTP  Var_52    CAF  CAE  NAD  C4     77.69  30.0  3
 WTP  Var_53    H6M  NAM  C2   N1      0.03  30.0  2
 WTP  Var_54    H6M  NAM  C2   N3   -179.80  30.0  2
 WTP  Var_55    H6M  NAM  CAN  CAO   179.68  30.0  2
 WTP  Var_56    HAX  CAV  NAU  CAT  -178.37  30.0  3
 WTP  Var_57    HAY  CAV  NAU  CAT   -59.55  30.0  3
 WTP  Var_58    HAW  CAV  NAU  CAT    61.02  30.0  3
 WTP  Var_59    HAU  CAT  NAU  CAV    58.28  30.0  1
 WTP  Var_60    HAV  CAT  NAU  CAV   -59.80  30.0  1
 WTP  Var_61    HA0  CAW  NAU  CAV    60.24  30.0  1
 WTP  Var_62    HAZ  CAW  NAU  CAV   -58.13  30.0  1
 WTP  Var_63    HAX  CAV  NAU  CAW    58.42  30.0  3
 WTP  Var_64    HAY  CAV  NAU  CAW   177.23  30.0  3
 WTP  Var_65    HAW  CAV  NAU  CAW   -62.19  30.0  3
 WTP  Var_66    H6M  NAM  CAN  CAZ    -0.45  30.0  2
 WTP  Var_67    HAF  CAE  NAD  C4   -161.04  30.0  3
 WTP  Var_68    HAE  CAE  NAD  C4    -44.91  30.0  3
 WTP  Var_69    HAD  NAD  CAE  CAF   -97.77  30.0  1

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
 WTP  chir_01  CAF  CAE  OAG  CAJ  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
 WTP  plan-1  C4   0.020
 WTP  plan-1  C5   0.020
 WTP  plan-1  C6   0.020
 WTP  plan-1  N1   0.020
 WTP  plan-1  N3   0.020
 WTP  plan-1  C2   0.020
 WTP  plan-1  NAD  0.020
 WTP  plan-1  NAM  0.020
 WTP  plan-1  CL5  0.020
 WTP  plan-1  H6   0.020
 WTP  plan-2  CAN  0.020
 WTP  plan-2  CAO  0.020
 WTP  plan-2  CAP  0.020
 WTP  plan-2  CAQ  0.020
 WTP  plan-2  CAY  0.020
 WTP  plan-2  CAZ  0.020
 WTP  plan-2  NAM  0.020
 WTP  plan-2  NAR  0.020
 WTP  plan-2  HAO  0.020
 WTP  plan-2  HAP  0.020
 WTP  plan-2  HA3  0.020
 WTP  plan-2  HA4  0.020
 WTP  plan-3  C4   0.020
 WTP  plan-3  CAE  0.020
 WTP  plan-3  NAD  0.020
 WTP  plan-3  HAD  0.020

