# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun Mar 22 06:39:32 2020
#   Inital geometry file: a 93 line input string
#   Ligand name: 1-tert-butyl-3-(3-chlorophenoxy)-1H-pyrazolo[3,4-d]pyrimidin-4-amine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(C)(C)n1nc(Oc2cccc(Cl)c2)c3c(N)ncnc13
#
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
 1FB  1FB  1-tert-butyl-3-(3-chlorophenoxy)-1H-pyrazolo[3,4-d]pyrimidin-4-amine  ligand  38  22  .  2021-08-03  2021-08-03  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_1FB
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
 1FB  CAA  C   CH3   0  -0.648   3.7259   2.3958   1.1680
 1FB  CAV  C   CT    0   0.060   2.9026   2.2687  -0.1142
 1FB  CAB  C   CH3   0  -0.650   1.9064   3.4201  -0.1933
 1FB  CAC  C   CH3   0  -0.648   3.8095   2.2957  -1.3451
 1FB  NAU  N   NR5   0  -0.380   2.1662   0.9886  -0.0878
 1FB  NAM  N   N     0  -0.303   0.8141   0.9619  -0.1051
 1FB  C4   C   CR56  0   0.618   2.6679  -0.2595  -0.0262
 1FB  N3   N   N     0  -0.467   3.9535  -0.6312   0.0083
 1FB  C2   C   CR16  0   0.057   4.1000  -1.9389   0.0634
 1FB  N1   N   N     0  -0.483   3.1640  -2.8870   0.0869
 1FB  C6   C   CR6   0   0.483   1.8806  -2.5182   0.0543
 1FB  NAD  N   NH2   0  -0.816   0.9452  -3.4645   0.0760
 1FB  C5   C   CR56  0  -0.337   1.5829  -1.1405  -0.0028
 1FB  CAR  C   CR5   0   0.535   0.4592  -0.2866  -0.0538
 1FB  OAN  O   O2    0  -0.503  -0.7955  -0.7571  -0.0757
 1FB  CAQ  C   CR6   0   0.370  -1.9401  -0.0240   0.0386
 1FB  CAJ  C   CR16  0  -0.313  -3.0955  -0.7664  -0.1946
 1FB  CAO  C   CR6   0  -0.028  -4.3251  -0.1470  -0.0800
 1FB  CL1  CL  CL    0  -0.122  -5.7590  -1.0746  -0.3713
 1FB  CAG  C   CR16  0  -0.225  -4.4376   1.1929   0.2611
 1FB  CAF  C   CR16  0  -0.255  -3.2735   1.9078   0.4867
 1FB  CAH  C   CR16  0  -0.326  -2.0181   1.3213   0.3785
 1FB  H1   H   HCH3  0   0.246   4.4756   1.6097   1.2501
 1FB  H2   H   HCH3  0   0.235   4.2453   3.3551   1.1732
 1FB  H3   H   HCH3  0   0.236   3.0842   2.3582   2.0496
 1FB  H4   H   HCH3  0   0.241   1.2405   3.4468   0.6683
 1FB  H5   H   HCH3  0   0.239   2.4706   4.3526  -0.2127
 1FB  H6   H   HCH3  0   0.239   1.2992   3.3760  -1.0964
 1FB  H7   H   HCH3  0   0.236   3.2247   2.2057  -2.2616
 1FB  H8   H   HCH3  0   0.235   4.3445   3.2455  -1.3805
 1FB  H9   H   HCH3  0   0.247   4.5461   1.4944  -1.3207
 1FB  H10  H   HCR6  0   0.254   5.1226  -2.3007   0.0940
 1FB  H11  H   HNH2  0   0.407   1.2146  -4.4329   0.1146
 1FB  H12  H   HNH2  0   0.411  -0.0352  -3.2468   0.0591
 1FB  H13  H   HCR6  0   0.293  -3.0217  -1.8137  -0.4566
 1FB  H14  H   HCR6  0   0.281  -5.4057   1.6653   0.3497
 1FB  H15  H   HCR6  0   0.275  -3.3393   2.9546   0.7519
 1FB  H16  H   HCR6  0   0.305  -1.1331   1.9114   0.5520

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
 1FB  CAC  CAV  single    1.529  0.020  1.529
 1FB  CAV  NAU  single    1.477  0.020  1.477
 1FB  CAV  CAB  single    1.525  0.020  1.525
 1FB  CAV  CAA  single    1.529  0.020  1.529
 1FB  NAU  NAM  aromatic  1.352  0.020  1.352
 1FB  NAU  C4   aromatic  1.347  0.020  1.347
 1FB  NAM  CAR  aromatic  1.299  0.020  1.299
 1FB  C4   N3   aromatic  1.339  0.020  1.339
 1FB  C4   C5   aromatic  1.398  0.020  1.398
 1FB  N3   C2   aromatic  1.317  0.020  1.317
 1FB  CAR  C5   aromatic  1.412  0.020  1.412
 1FB  CAR  OAN  single    1.340  0.020  1.340
 1FB  C2   N1   aromatic  1.332  0.020  1.332
 1FB  C5   C6   aromatic  1.411  0.020  1.411
 1FB  OAN  CAQ  single    1.364  0.020  1.364
 1FB  C6   N1   aromatic  1.336  0.020  1.336
 1FB  C6   NAD  single    1.331  0.020  1.331
 1FB  CAQ  CAJ  aromatic  1.393  0.020  1.393
 1FB  CAQ  CAH  aromatic  1.390  0.020  1.390
 1FB  CAJ  CAO  aromatic  1.382  0.020  1.382
 1FB  CL1  CAO  single    1.733  0.020  1.733
 1FB  CAO  CAG  aromatic  1.387  0.020  1.387
 1FB  CAH  CAF  aromatic  1.390  0.020  1.390
 1FB  CAG  CAF  aromatic  1.385  0.020  1.385
 1FB  CAA  H1   single    0.970  0.020  1.090
 1FB  CAA  H2   single    0.970  0.020  1.090
 1FB  CAA  H3   single    0.970  0.020  1.090
 1FB  CAB  H4   single    0.970  0.020  1.090
 1FB  CAB  H5   single    0.970  0.020  1.090
 1FB  CAB  H6   single    0.970  0.020  1.090
 1FB  CAC  H7   single    0.970  0.020  1.090
 1FB  CAC  H8   single    0.970  0.020  1.090
 1FB  CAC  H9   single    0.970  0.020  1.090
 1FB  C2   H10  single    0.930  0.020  1.080
 1FB  NAD  H11  single    0.860  0.020  1.020
 1FB  NAD  H12  single    0.860  0.020  1.020
 1FB  CAJ  H13  single    0.930  0.020  1.080
 1FB  CAG  H14  single    0.930  0.020  1.080
 1FB  CAF  H15  single    0.930  0.020  1.080
 1FB  CAH  H16  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
 1FB  H3   CAA  H2   107.85  3.000
 1FB  H3   CAA  H1   108.60  3.000
 1FB  H2   CAA  H1   107.85  3.000
 1FB  H3   CAA  CAV  110.98  3.000
 1FB  H2   CAA  CAV  109.48  3.000
 1FB  H1   CAA  CAV  111.95  3.000
 1FB  NAU  CAV  CAC  108.99  3.000
 1FB  NAU  CAV  CAB  109.25  3.000
 1FB  CAC  CAV  CAB  109.42  3.000
 1FB  CAB  CAV  CAA  109.43  3.000
 1FB  NAU  CAV  CAA  109.00  3.000
 1FB  CAC  CAV  CAA  110.74  3.000
 1FB  H6   CAB  H5   107.97  3.000
 1FB  H6   CAB  H4   108.43  3.000
 1FB  H5   CAB  H4   108.03  3.000
 1FB  H6   CAB  CAV  112.13  3.000
 1FB  H5   CAB  CAV  107.98  3.000
 1FB  H4   CAB  CAV  112.14  3.000
 1FB  H9   CAC  H8   108.05  3.000
 1FB  H9   CAC  H7   108.71  3.000
 1FB  H8   CAC  H7   107.91  3.000
 1FB  H9   CAC  CAV  111.73  3.000
 1FB  H8   CAC  CAV  109.41  3.000
 1FB  H7   CAC  CAV  110.91  3.000
 1FB  C4   NAU  NAM  110.78  3.000
 1FB  C4   NAU  CAV  128.20  3.000
 1FB  NAM  NAU  CAV  121.02  3.000
 1FB  CAR  NAM  NAU  106.95  3.000
 1FB  C5   C4   N3   124.75  3.000
 1FB  C5   C4   NAU  107.20  3.000
 1FB  N3   C4   NAU  128.05  3.000
 1FB  C2   N3   C4   112.56  3.000
 1FB  H10  C2   N1   115.10  3.000
 1FB  H10  C2   N3   115.91  3.000
 1FB  N1   C2   N3   128.98  3.000
 1FB  C6   N1   C2   118.56  3.000
 1FB  C5   C6   NAD  123.14  3.000
 1FB  NAD  C6   N1   118.60  3.000
 1FB  C5   C6   N1   118.26  3.000
 1FB  H12  NAD  H11  118.08  3.000
 1FB  H12  NAD  C6   122.12  3.000
 1FB  H11  NAD  C6   119.80  3.000
 1FB  CAR  C5   C6   139.46  3.000
 1FB  C6   C5   C4   116.90  3.000
 1FB  CAR  C5   C4   103.64  3.000
 1FB  OAN  CAR  C5   122.22  3.000
 1FB  OAN  CAR  NAM  126.34  3.000
 1FB  C5   CAR  NAM  111.42  3.000
 1FB  CAQ  OAN  CAR  126.55  3.000
 1FB  CAH  CAQ  CAJ  120.68  3.000
 1FB  CAH  CAQ  OAN  126.00  3.000
 1FB  CAJ  CAQ  OAN  113.30  3.000
 1FB  H13  CAJ  CAO  120.98  3.000
 1FB  H13  CAJ  CAQ  119.99  3.000
 1FB  CAO  CAJ  CAQ  119.04  3.000
 1FB  CAG  CAO  CL1  119.43  3.000
 1FB  CAG  CAO  CAJ  121.71  3.000
 1FB  CL1  CAO  CAJ  118.86  3.000
 1FB  H14  CAG  CAF  120.93  3.000
 1FB  H14  CAG  CAO  121.00  3.000
 1FB  CAF  CAG  CAO  118.07  3.000
 1FB  H15  CAF  CAH  118.84  3.000
 1FB  H15  CAF  CAG  119.23  3.000
 1FB  CAH  CAF  CAG  121.93  3.000
 1FB  H16  CAH  CAF  119.87  3.000
 1FB  H16  CAH  CAQ  121.55  3.000
 1FB  CAF  CAH  CAQ  118.57  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
 1FB  CONST_01  C5   CAR  NAM  NAU    0.00   0.0  0
 1FB  CONST_02  C2   N3   C4   NAU  180.00   0.0  0
 1FB  CONST_03  CAR  C5   C4   NAU    0.00   0.0  0
 1FB  CONST_04  C6   C5   C4   NAU  180.00   0.0  0
 1FB  CONST_05  N3   C4   NAU  NAM  180.00   0.0  0
 1FB  CONST_06  C5   C4   NAU  NAM    0.00   0.0  0
 1FB  CONST_07  C4   C5   CAR  NAM    0.00   0.0  0
 1FB  CONST_08  C6   C5   CAR  NAM  180.00   0.0  0
 1FB  CONST_09  CAR  NAM  NAU  C4     0.00   0.0  0
 1FB  CONST_10  N1   C2   N3   C4     0.00   0.0  0
 1FB  CONST_11  N1   C6   C5   C4     0.00   0.0  0
 1FB  CONST_12  CAR  C5   C4   N3   180.00   0.0  0
 1FB  CONST_13  C6   C5   C4   N3     0.00   0.0  0
 1FB  CONST_14  C6   N1   C2   N3     0.00   0.0  0
 1FB  CONST_15  C5   C4   N3   C2     0.00   0.0  0
 1FB  CONST_16  C5   C6   N1   C2     0.00   0.0  0
 1FB  CONST_17  CAR  C5   C6   N1   180.00   0.0  0
 1FB  CONST_18  CAG  CAO  CAJ  CAQ    0.00   0.0  0
 1FB  CONST_19  CAG  CAF  CAH  CAQ    0.00   0.0  0
 1FB  CONST_20  CAF  CAH  CAQ  CAJ    0.00   0.0  0
 1FB  CONST_21  CAF  CAG  CAO  CAJ    0.00   0.0  0
 1FB  CONST_22  CAH  CAQ  CAJ  CAO    0.00   0.0  0
 1FB  CONST_23  CAH  CAF  CAG  CAO    0.00   0.0  0
 1FB  CONST_24  CAR  NAM  NAU  CAV  180.00   0.0  0
 1FB  CONST_25  N3   C4   NAU  CAV    0.00   0.0  0
 1FB  CONST_26  C5   C4   NAU  CAV  180.00   0.0  0
 1FB  CONST_27  OAN  CAR  NAM  NAU  180.00   0.0  0
 1FB  CONST_28  OAN  CAR  C5   C4   180.00   0.0  0
 1FB  CONST_29  NAD  C6   C5   C4   180.00   0.0  0
 1FB  CONST_30  NAD  C6   N1   C2   180.00   0.0  0
 1FB  CONST_31  OAN  CAR  C5   C6     0.00   0.0  0
 1FB  CONST_32  CAR  C5   C6   NAD    0.00   0.0  0
 1FB  CONST_33  CAO  CAJ  CAQ  OAN  180.00   0.0  0
 1FB  CONST_34  CAF  CAH  CAQ  OAN  180.00   0.0  0
 1FB  CONST_35  CL1  CAO  CAJ  CAQ  180.00   0.0  0
 1FB  CONST_36  CAF  CAG  CAO  CL1  180.00   0.0  0
 1FB  CONST_37  H10  C2   N3   C4   180.00   0.0  0
 1FB  CONST_38  H15  CAF  CAH  CAQ  180.00   0.0  0
 1FB  CONST_39  H16  CAH  CAQ  CAJ  180.00   0.0  0
 1FB  CONST_40  H14  CAG  CAO  CAJ  180.00   0.0  0
 1FB  CONST_41  H13  CAJ  CAO  CAG  180.00   0.0  0
 1FB  CONST_42  H11  NAD  C6   N1     0.00   0.0  0
 1FB  CONST_43  H12  NAD  C6   N1   180.00   0.0  0
 1FB  Var_01    CAJ  CAQ  OAN  CAR  172.09  30.0  2
 1FB  Var_02    NAM  NAU  CAV  CAA  118.20  30.0  2
 1FB  Var_03    H7   CAC  CAV  NAU   60.14  30.0  3
 1FB  Var_04    H4   CAB  CAV  NAU   61.15  30.0  3
 1FB  Var_05    H1   CAA  CAV  NAU   62.47  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
 1FB  plan-1  OAN  0.020
 1FB  plan-1  CAQ  0.020
 1FB  plan-1  CAJ  0.020
 1FB  plan-1  CAO  0.020
 1FB  plan-1  CL1  0.020
 1FB  plan-1  CAG  0.020
 1FB  plan-1  CAF  0.020
 1FB  plan-1  CAH  0.020
 1FB  plan-1  H13  0.020
 1FB  plan-1  H14  0.020
 1FB  plan-1  H15  0.020
 1FB  plan-1  H16  0.020
 1FB  plan-2  CAV  0.020
 1FB  plan-2  NAU  0.020
 1FB  plan-2  NAM  0.020
 1FB  plan-2  C4   0.020
 1FB  plan-2  N3   0.020
 1FB  plan-2  C2   0.020
 1FB  plan-2  N1   0.020
 1FB  plan-2  C6   0.020
 1FB  plan-2  NAD  0.020
 1FB  plan-2  C5   0.020
 1FB  plan-2  CAR  0.020
 1FB  plan-2  OAN  0.020
 1FB  plan-2  H10  0.020
 1FB  plan-3  C6   0.020
 1FB  plan-3  NAD  0.020
 1FB  plan-3  H11  0.020
 1FB  plan-3  H12  0.020

