# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Apr 15 18:38:12 2020
#   Inital geometry file: a 86 line input string
#   Ligand name: 2-methyl-1-[2-(propan-2-yl)pyrazolo[1,5-a]pyridin-3-yl]propan-1-one
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(C)C(=O)c1c2ccccn2nc1C(C)C
#
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
 AVL  AVL  2-methyl-1-[2-(propan-2-yl)pyrazolo[1,5-a]pyridin-3-yl]propan-1-one  ligand  35  17  .  2022-07-24  2022-07-26
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

data_comp_AVL
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
 AVL  CAA  C  CH3   0  -0.652  -2.3877  -2.0311  -1.8417
 AVL  CAB  C  CH1   0  -0.392  -2.3036  -1.4404  -0.4313
 AVL  CAC  C  CH3   0  -0.646  -3.2592  -2.1495   0.5241
 AVL  CAD  C  C     0   0.352  -0.8689  -1.5561   0.0509
 AVL  OAE  O  O     0  -0.442  -0.4376  -2.6657   0.3332
 AVL  CAF  C  CR5   0  -0.373   0.0094  -0.3978   0.1224
 AVL  CAG  C  CR56  0   0.591   1.4019  -0.5194   0.3171
 AVL  CAH  C  CR16  0  -0.404   2.3311  -1.5667   0.4687
 AVL  CAI  C  CR16  0  -0.136   3.6564  -1.2625   0.6219
 AVL  CAJ  C  CR16  0  -0.383   4.0943   0.0795   0.6321
 AVL  CAK  C  CR16  0   0.035   3.1871   1.0809   0.4852
 AVL  NAL  N  N     0  -0.393   1.8802   0.7609   0.3326
 AVL  NAM  N  N     0  -0.324   0.9158   1.6785   0.1846
 AVL  CAN  C  CR5   0   0.365  -0.2105   1.0069   0.0531
 AVL  CAO  C  CH1   0  -0.362  -1.4739   1.7967  -0.1487
 AVL  CAQ  C  CH3   0  -0.643  -1.3974   3.1791   0.4942
 AVL  CAP  C  CH3   0  -0.653  -1.7876   1.9169  -1.6428
 AVL  H1   H  HCH3  0   0.239  -3.4005  -1.9207  -2.2305
 AVL  H2   H  HCH3  0   0.235  -1.7105  -1.5274  -2.5336
 AVL  H3   H  HCH3  0   0.230  -2.1393  -3.0929  -1.8378
 AVL  H4   H  HCH1  0   0.249  -2.5996  -0.3966  -0.4980
 AVL  H5   H  HCH3  0   0.226  -3.0312  -3.2128   0.5959
 AVL  H6   H  HCH3  0   0.234  -3.2148  -1.7232   1.5274
 AVL  H7   H  HCH3  0   0.234  -4.2848  -2.0493   0.1676
 AVL  H8   H  HCR6  0   0.282   1.9888  -2.5883   0.4625
 AVL  H9   H  HCR6  0   0.281   4.3794  -2.0581   0.7378
 AVL  H10  H  HCR6  0   0.286   5.1387   0.3246   0.7536
 AVL  H11  H  HCR6  0   0.318   3.4250   2.1339   0.4787
 AVL  H12  H  HCH1  0   0.253  -2.2924   1.2636   0.3388
 AVL  H13  H  HCH3  0   0.233  -1.1681   3.1155   1.5579
 AVL  H14  H  HCH3  0   0.225  -0.6385   3.8027   0.0221
 AVL  H15  H  HCH3  0   0.232  -2.3584   3.6831   0.3876
 AVL  H16  H  HCH3  0   0.238  -1.8829   0.9436  -2.1258
 AVL  H17  H  HCH3  0   0.237  -2.7248   2.4545  -1.7917
 AVL  H18  H  HCH3  0   0.232  -0.9978   2.4669  -2.1565

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
 AVL  CAQ  CAO  single    1.527  0.020  1.527
 AVL  OAE  CAD  double    1.224  0.020  1.224
 AVL  CAC  CAB  single    1.526  0.020  1.526
 AVL  CAO  CAP  single    1.531  0.020  1.531
 AVL  CAO  CAN  single    1.504  0.020  1.504
 AVL  CAD  CAF  single    1.455  0.020  1.455
 AVL  CAD  CAB  single    1.518  0.020  1.518
 AVL  CAN  CAF  aromatic  1.423  0.020  1.423
 AVL  CAN  NAM  aromatic  1.318  0.020  1.318
 AVL  CAF  CAG  aromatic  1.411  0.020  1.411
 AVL  NAM  NAL  aromatic  1.339  0.020  1.339
 AVL  CAB  CAA  single    1.531  0.020  1.531
 AVL  CAG  NAL  aromatic  1.367  0.020  1.367
 AVL  CAG  CAH  aromatic  1.408  0.020  1.408
 AVL  NAL  CAK  aromatic  1.354  0.020  1.354
 AVL  CAH  CAI  aromatic  1.368  0.020  1.368
 AVL  CAK  CAJ  aromatic  1.359  0.020  1.359
 AVL  CAI  CAJ  aromatic  1.412  0.020  1.412
 AVL  CAA  H1   single    0.970  0.020  1.090
 AVL  CAA  H2   single    0.970  0.020  1.090
 AVL  CAA  H3   single    0.970  0.020  1.090
 AVL  CAB  H4   single    0.970  0.020  1.090
 AVL  CAC  H5   single    0.970  0.020  1.090
 AVL  CAC  H6   single    0.970  0.020  1.090
 AVL  CAC  H7   single    0.970  0.020  1.090
 AVL  CAH  H8   single    0.930  0.020  1.080
 AVL  CAI  H9   single    0.930  0.020  1.080
 AVL  CAJ  H10  single    0.930  0.020  1.080
 AVL  CAK  H11  single    0.930  0.020  1.080
 AVL  CAO  H12  single    0.970  0.020  1.090
 AVL  CAQ  H13  single    0.970  0.020  1.090
 AVL  CAQ  H14  single    0.970  0.020  1.090
 AVL  CAQ  H15  single    0.970  0.020  1.090
 AVL  CAP  H16  single    0.970  0.020  1.090
 AVL  CAP  H17  single    0.970  0.020  1.090
 AVL  CAP  H18  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
 AVL  H3   CAA  H2   108.08  3.000
 AVL  H3   CAA  H1   108.15  3.000
 AVL  H2   CAA  H1   107.67  3.000
 AVL  H3   CAA  CAB  111.08  3.000
 AVL  H2   CAA  CAB  111.82  3.000
 AVL  H1   CAA  CAB  109.90  3.000
 AVL  H4   CAB  CAD  110.49  3.000
 AVL  H4   CAB  CAC  108.31  3.000
 AVL  CAD  CAB  CAC  110.95  3.000
 AVL  H4   CAB  CAA  107.39  3.000
 AVL  CAD  CAB  CAA  108.36  3.000
 AVL  CAC  CAB  CAA  111.28  3.000
 AVL  H7   CAC  H6   107.64  3.000
 AVL  H7   CAC  H5   107.93  3.000
 AVL  H6   CAC  H5   108.19  3.000
 AVL  H7   CAC  CAB  109.97  3.000
 AVL  H6   CAC  CAB  111.64  3.000
 AVL  H5   CAC  CAB  111.32  3.000
 AVL  CAF  CAD  OAE  119.85  3.000
 AVL  CAF  CAD  CAB  121.69  3.000
 AVL  OAE  CAD  CAB  118.40  3.000
 AVL  CAN  CAF  CAG  104.13  3.000
 AVL  CAG  CAF  CAD  122.25  3.000
 AVL  CAN  CAF  CAD  133.61  3.000
 AVL  NAL  CAG  CAH  117.67  3.000
 AVL  CAH  CAG  CAF  136.88  3.000
 AVL  NAL  CAG  CAF  105.44  3.000
 AVL  H8   CAH  CAI  121.27  3.000
 AVL  H8   CAH  CAG  119.66  3.000
 AVL  CAI  CAH  CAG  119.06  3.000
 AVL  H9   CAI  CAJ  119.43  3.000
 AVL  H9   CAI  CAH  119.74  3.000
 AVL  CAJ  CAI  CAH  120.83  3.000
 AVL  H10  CAJ  CAK  119.38  3.000
 AVL  H10  CAJ  CAI  121.11  3.000
 AVL  CAK  CAJ  CAI  119.51  3.000
 AVL  H11  CAK  NAL  116.26  3.000
 AVL  H11  CAK  CAJ  124.91  3.000
 AVL  NAL  CAK  CAJ  118.83  3.000
 AVL  NAM  NAL  CAK  123.05  3.000
 AVL  CAK  NAL  CAG  124.08  3.000
 AVL  NAM  NAL  CAG  112.86  3.000
 AVL  CAN  NAM  NAL  106.09  3.000
 AVL  CAO  CAN  NAM  117.63  3.000
 AVL  NAM  CAN  CAF  111.47  3.000
 AVL  CAO  CAN  CAF  130.90  3.000
 AVL  H12  CAO  CAP  108.69  3.000
 AVL  H12  CAO  CAQ  106.96  3.000
 AVL  CAP  CAO  CAQ  110.49  3.000
 AVL  H12  CAO  CAN  108.27  3.000
 AVL  CAP  CAO  CAN  110.14  3.000
 AVL  CAQ  CAO  CAN  112.15  3.000
 AVL  H15  CAQ  H14  107.88  3.000
 AVL  H15  CAQ  H13  107.92  3.000
 AVL  H14  CAQ  H13  108.04  3.000
 AVL  H15  CAQ  CAO  109.46  3.000
 AVL  H14  CAQ  CAO  111.76  3.000
 AVL  H13  CAQ  CAO  111.64  3.000
 AVL  H18  CAP  H17  108.02  3.000
 AVL  H18  CAP  H16  107.74  3.000
 AVL  H17  CAP  H16  107.72  3.000
 AVL  H18  CAP  CAO  110.53  3.000
 AVL  H17  CAP  CAO  110.36  3.000
 AVL  H16  CAP  CAO  112.33  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
 AVL  CONST_01  NAL  NAM  CAN  CAF    0.00   0.0  0
 AVL  CONST_02  NAM  NAL  CAG  CAF    0.00   0.0  0
 AVL  CONST_03  CAK  NAL  CAG  CAF  180.00   0.0  0
 AVL  CONST_04  CAI  CAH  CAG  CAF  180.00   0.0  0
 AVL  CONST_05  NAM  CAN  CAF  CAG    0.00   0.0  0
 AVL  CONST_06  CAN  NAM  NAL  CAG    0.00   0.0  0
 AVL  CONST_07  CAJ  CAK  NAL  CAG    0.00   0.0  0
 AVL  CONST_08  CAJ  CAI  CAH  CAG    0.00   0.0  0
 AVL  CONST_09  CAN  CAF  CAG  CAH  180.00   0.0  0
 AVL  CONST_10  NAM  NAL  CAG  CAH  180.00   0.0  0
 AVL  CONST_11  CAK  NAL  CAG  CAH    0.00   0.0  0
 AVL  CONST_12  CAK  CAJ  CAI  CAH    0.00   0.0  0
 AVL  CONST_13  NAL  CAG  CAH  CAI    0.00   0.0  0
 AVL  CONST_14  NAL  CAK  CAJ  CAI    0.00   0.0  0
 AVL  CONST_15  NAM  NAL  CAK  CAJ  180.00   0.0  0
 AVL  CONST_16  CAN  NAM  NAL  CAK  180.00   0.0  0
 AVL  CONST_17  CAN  CAF  CAG  NAL    0.00   0.0  0
 AVL  CONST_18  NAM  CAN  CAF  CAD  180.00   0.0  0
 AVL  CONST_19  NAL  CAG  CAF  CAD  180.00   0.0  0
 AVL  CONST_20  CAH  CAG  CAF  CAD    0.00   0.0  0
 AVL  CONST_21  CAO  CAN  CAF  CAG  180.00   0.0  0
 AVL  CONST_22  CAO  CAN  NAM  NAL  180.00   0.0  0
 AVL  CONST_23  H8   CAH  CAG  CAF    0.00   0.0  0
 AVL  CONST_24  H11  CAK  NAL  CAG  180.00   0.0  0
 AVL  CONST_25  H9   CAI  CAH  CAG  180.00   0.0  0
 AVL  CONST_26  H10  CAJ  CAI  CAH  180.00   0.0  0
 AVL  Var_01    CAN  CAF  CAD  CAB   13.53  30.0  2
 AVL  Var_02    CAQ  CAO  CAN  CAF  152.07  30.0  2
 AVL  Var_03    CAF  CAD  CAB  CAA  105.80  30.0  1
 AVL  Var_04    H13  CAQ  CAO  CAN  -56.33  30.0  3
 AVL  Var_05    H16  CAP  CAO  CAN   57.50  30.0  3
 AVL  Var_06    H5   CAC  CAB  CAA   59.84  30.0  3
 AVL  Var_07    H1   CAA  CAB  CAC   60.24  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
 AVL  plan-1  CAD  0.020
 AVL  plan-1  CAF  0.020
 AVL  plan-1  CAG  0.020
 AVL  plan-1  CAH  0.020
 AVL  plan-1  CAI  0.020
 AVL  plan-1  CAJ  0.020
 AVL  plan-1  CAK  0.020
 AVL  plan-1  NAL  0.020
 AVL  plan-1  NAM  0.020
 AVL  plan-1  CAN  0.020
 AVL  plan-1  CAO  0.020
 AVL  plan-1  H8   0.020
 AVL  plan-1  H9   0.020
 AVL  plan-1  H10  0.020
 AVL  plan-1  H11  0.020
 AVL  plan-2  CAB  0.020
 AVL  plan-2  CAD  0.020
 AVL  plan-2  OAE  0.020
 AVL  plan-2  CAF  0.020

