# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun Apr 12 23:43:25 2020
#   Inital geometry file: a 92 line input string
#   Ligand name: 1-(3-phenyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl)propan-1-one
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCC(=O)N1CCc2[nH]nc(c2C1)c3ccccc3
#
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
 77X  77X  1-(3-phenyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl)propan-1-one  ligand  36  19  .  2021-08-05  2021-08-05  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_77X
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
 77X  CAS  C  CH3   0  -0.651   5.2953   1.6710   0.7654
 77X  CAR  C  CH2   0  -0.596   4.4378   0.6470   0.0424
 77X  CAP  C  C     0   0.571   2.9936   1.0869  -0.1111
 77X  OAQ  O  O     0  -0.500   2.6302   2.1916   0.2689
 77X  NAH  N  NT    0  -0.471   2.1343   0.2110  -0.6886
 77X  CAG  C  CH2   0  -0.345   2.4935  -1.1295  -1.1186
 77X  CAF  C  CH2   0  -0.505   1.9739  -2.1770  -0.1339
 77X  CAI  C  CH2   0  -0.357   0.7095   0.5076  -0.7376
 77X  CAD  C  CR5   0  -0.202  -0.0503  -0.6372  -0.1405
 77X  CAC  C  CR5   0   0.403   0.5496  -1.8449   0.1273
 77X  NAB  N  NR15  0  -0.497  -0.4127  -2.6496   0.6054
 77X  NAA  N  N     0  -0.292  -1.5990  -2.0599   0.6618
 77X  CAE  C  CR5   0   0.221  -1.4088  -0.8287   0.2063
 77X  CAJ  C  CR6   0   0.068  -2.5461   0.0932   0.0983
 77X  CAK  C  CR16  0  -0.296  -3.8352  -0.4056  -0.1071
 77X  CAL  C  CR16  0  -0.240  -4.9205   0.4513  -0.2013
 77X  CAM  C  CR16  0  -0.268  -4.7407   1.8252  -0.0948
 77X  CAN  C  CR16  0  -0.235  -3.4652   2.3318   0.1112
 77X  CAO  C  CR16  0  -0.333  -2.3786   1.4738   0.2088
 77X  H1   H  HCH3  0   0.227   4.9137   1.8865   1.7626
 77X  H2   H  HCH3  0   0.232   6.3096   1.2882   0.8735
 77X  H3   H  HCH3  0   0.227   5.3521   2.6103   0.2173
 77X  H4   H  HCH2  0   0.271   4.8601   0.4427  -0.9455
 77X  H5   H  HCH2  0   0.263   4.4681  -0.3057   0.5785
 77X  H6   H  HCH2  0   0.269   2.0464  -1.3028  -2.1009
 77X  H7   H  HCH2  0   0.285   3.5674  -1.2214  -1.2465
 77X  H8   H  HCH2  0   0.270   2.0818  -3.1761  -0.5605
 77X  H9   H  HCH2  0   0.266   2.5613  -2.1569   0.7884
 77X  H10  H  HCH2  0   0.271   0.5383   1.4366  -0.2006
 77X  H11  H  HCH2  0   0.258   0.4011   0.6803  -1.7753
 77X  H12  H  HNR5  0   0.416  -0.3149  -3.6038   0.9148
 77X  H13  H  HCR6  0   0.249  -3.9850  -1.4730  -0.2031
 77X  H14  H  HCR6  0   0.256  -5.9103   0.0451  -0.3657
 77X  H15  H  HCR6  0   0.257  -5.5872   2.4949  -0.1717
 77X  H16  H  HCR6  0   0.258  -3.3124   3.3993   0.2022
 77X  H17  H  HCR6  0   0.251  -1.3986   1.8915   0.3962

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
 77X  NAB  NAA  aromatic  1.326  0.020  1.326
 77X  NAB  CAC  aromatic  1.342  0.020  1.342
 77X  NAA  CAE  aromatic  1.327  0.020  1.327
 77X  CAC  CAF  single    1.486  0.020  1.486
 77X  CAC  CAD  aromatic  1.375  0.020  1.375
 77X  CAO  CAN  aromatic  1.388  0.020  1.388
 77X  CAO  CAJ  aromatic  1.395  0.020  1.395
 77X  CAF  CAG  single    1.529  0.020  1.529
 77X  CAE  CAJ  single    1.468  0.020  1.468
 77X  CAE  CAD  aromatic  1.415  0.020  1.415
 77X  CAN  CAM  aromatic  1.388  0.020  1.388
 77X  CAJ  CAK  aromatic  1.397  0.020  1.397
 77X  CAD  CAI  single    1.498  0.020  1.498
 77X  CAG  NAH  single    1.453  0.020  1.453
 77X  CAM  CAL  aromatic  1.390  0.020  1.390
 77X  OAQ  CAP  double    1.223  0.020  1.223
 77X  CAK  CAL  aromatic  1.386  0.020  1.386
 77X  NAH  CAI  single    1.456  0.020  1.456
 77X  NAH  CAP  single    1.356  0.020  1.356
 77X  CAP  CAR  single    1.518  0.020  1.518
 77X  CAR  CAS  single    1.519  0.020  1.519
 77X  CAS  H1   single    0.970  0.020  1.090
 77X  CAS  H2   single    0.970  0.020  1.090
 77X  CAS  H3   single    0.970  0.020  1.090
 77X  CAR  H4   single    0.970  0.020  1.090
 77X  CAR  H5   single    0.970  0.020  1.090
 77X  CAG  H6   single    0.970  0.020  1.090
 77X  CAG  H7   single    0.970  0.020  1.090
 77X  CAF  H8   single    0.970  0.020  1.090
 77X  CAF  H9   single    0.970  0.020  1.090
 77X  CAI  H10  single    0.970  0.020  1.090
 77X  CAI  H11  single    0.970  0.020  1.090
 77X  NAB  H12  single    0.860  0.020  1.020
 77X  CAK  H13  single    0.930  0.020  1.080
 77X  CAL  H14  single    0.930  0.020  1.080
 77X  CAM  H15  single    0.930  0.020  1.080
 77X  CAN  H16  single    0.930  0.020  1.080
 77X  CAO  H17  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
 77X  H3   CAS  H2   107.72  3.000
 77X  H3   CAS  H1   107.96  3.000
 77X  H2   CAS  H1   107.75  3.000
 77X  H3   CAS  CAR  111.80  3.000
 77X  H2   CAS  CAR  109.63  3.000
 77X  H1   CAS  CAR  111.80  3.000
 77X  H5   CAR  H4   105.63  3.000
 77X  H5   CAR  CAP  109.18  3.000
 77X  H4   CAR  CAP  109.28  3.000
 77X  H5   CAR  CAS  109.77  3.000
 77X  H4   CAR  CAS  109.75  3.000
 77X  CAP  CAR  CAS  112.96  3.000
 77X  NAH  CAP  OAQ  121.82  3.000
 77X  NAH  CAP  CAR  117.32  3.000
 77X  OAQ  CAP  CAR  120.86  3.000
 77X  CAI  NAH  CAG  114.82  3.000
 77X  CAI  NAH  CAP  120.18  3.000
 77X  CAG  NAH  CAP  124.43  3.000
 77X  H7   CAG  H6   106.58  3.000
 77X  H7   CAG  CAF  110.74  3.000
 77X  H6   CAG  CAF  109.34  3.000
 77X  H7   CAG  NAH  110.95  3.000
 77X  H6   CAG  NAH  108.13  3.000
 77X  CAF  CAG  NAH  110.95  3.000
 77X  H9   CAF  H8   107.06  3.000
 77X  H9   CAF  CAC  111.26  3.000
 77X  H8   CAF  CAC  111.59  3.000
 77X  H9   CAF  CAG  110.37  3.000
 77X  H8   CAF  CAG  109.99  3.000
 77X  CAC  CAF  CAG  106.61  3.000
 77X  H11  CAI  H10  106.79  3.000
 77X  H11  CAI  CAD  110.79  3.000
 77X  H10  CAI  CAD  112.11  3.000
 77X  H11  CAI  NAH  109.83  3.000
 77X  H10  CAI  NAH  108.16  3.000
 77X  CAD  CAI  NAH  109.10  3.000
 77X  CAE  CAD  CAC  104.61  3.000
 77X  CAE  CAD  CAI  133.47  3.000
 77X  CAC  CAD  CAI  121.84  3.000
 77X  NAB  CAC  CAD  106.45  3.000
 77X  CAD  CAC  CAF  125.48  3.000
 77X  NAB  CAC  CAF  128.01  3.000
 77X  H12  NAB  NAA  119.65  3.000
 77X  H12  NAB  CAC  127.40  3.000
 77X  NAA  NAB  CAC  112.95  3.000
 77X  CAE  NAA  NAB  105.66  3.000
 77X  CAJ  CAE  NAA  119.81  3.000
 77X  CAJ  CAE  CAD  129.85  3.000
 77X  NAA  CAE  CAD  110.33  3.000
 77X  CAO  CAJ  CAK  118.40  3.000
 77X  CAK  CAJ  CAE  120.09  3.000
 77X  CAO  CAJ  CAE  121.51  3.000
 77X  H13  CAK  CAL  119.70  3.000
 77X  H13  CAK  CAJ  119.53  3.000
 77X  CAL  CAK  CAJ  120.77  3.000
 77X  H14  CAL  CAM  120.06  3.000
 77X  H14  CAL  CAK  119.63  3.000
 77X  CAM  CAL  CAK  120.31  3.000
 77X  H15  CAM  CAN  120.24  3.000
 77X  H15  CAM  CAL  120.34  3.000
 77X  CAN  CAM  CAL  119.42  3.000
 77X  H16  CAN  CAO  119.56  3.000
 77X  H16  CAN  CAM  120.15  3.000
 77X  CAO  CAN  CAM  120.29  3.000
 77X  H17  CAO  CAN  118.87  3.000
 77X  H17  CAO  CAJ  120.30  3.000
 77X  CAN  CAO  CAJ  120.81  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
 77X  CONST_01  NAA  NAB  CAC  CAD     0.00   0.0  0
 77X  CONST_02  NAB  NAA  CAE  CAD     0.00   0.0  0
 77X  CONST_05  CAE  NAA  NAB  CAC     0.00   0.0  0
 77X  CONST_06  NAA  CAE  CAD  CAC     0.00   0.0  0
 77X  CONST_07  CAJ  CAE  CAD  CAC   180.00   0.0  0
 77X  CONST_08  CAJ  CAE  NAA  NAB   180.00   0.0  0
 77X  CONST_09  CAE  CAD  CAC  NAB     0.00   0.0  0
 77X  CONST_12  CAN  CAO  CAJ  CAE   180.00   0.0  0
 77X  CONST_13  CAL  CAK  CAJ  CAE   180.00   0.0  0
 77X  CONST_14  CAM  CAN  CAO  CAJ     0.00   0.0  0
 77X  CONST_15  CAM  CAL  CAK  CAJ     0.00   0.0  0
 77X  CONST_16  CAN  CAO  CAJ  CAK     0.00   0.0  0
 77X  CONST_17  CAN  CAM  CAL  CAK     0.00   0.0  0
 77X  CONST_18  CAO  CAN  CAM  CAL     0.00   0.0  0
 77X  CONST_19  CAO  CAJ  CAK  CAL     0.00   0.0  0
 77X  CONST_20  CAJ  CAE  CAD  CAI     0.00   0.0  0
 77X  CONST_21  H12  NAB  CAC  CAF     0.00   0.0  0
 77X  CONST_22  H17  CAO  CAJ  CAE     0.00   0.0  0
 77X  CONST_23  H13  CAK  CAJ  CAE     0.00   0.0  0
 77X  CONST_24  H16  CAN  CAO  CAJ   180.00   0.0  0
 77X  CONST_25  H14  CAL  CAK  CAJ   180.00   0.0  0
 77X  CONST_26  H15  CAM  CAL  CAK   180.00   0.0  0
 77X  CONST_27  CAG  NAH  CAP  CAR     0.00   0.0  0
 77X  CONST_28  CAI  NAH  CAP  CAR   180.00   0.0  0
 77X  CONST_29  CAG  NAH  CAP  OAQ   180.00   0.0  0
 77X  CONST_30  CAI  NAH  CAP  OAQ     0.00   0.0  0
 77X  Var_01    CAC  CAF  CAG  NAH    48.11  30.0  1
 77X  Var_02    CAC  CAD  CAI  NAH   -12.05  30.0  1
 77X  Var_03    NAB  CAC  CAF  CAG   159.63  30.0  1
 77X  Var_04    CAD  CAI  NAH  CAG    45.69  30.0  1
 77X  Var_05    CAI  NAH  CAG  CAF   -67.71  30.0  1
 77X  Var_06    NAH  CAP  CAR  CAS  -176.96  30.0  1
 77X  Var_07    H1   CAS  CAR  CAP    58.79  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
 77X  plan-1  CAE  0.020
 77X  plan-1  CAJ  0.020
 77X  plan-1  CAK  0.020
 77X  plan-1  CAL  0.020
 77X  plan-1  CAM  0.020
 77X  plan-1  CAN  0.020
 77X  plan-1  CAO  0.020
 77X  plan-1  H13  0.020
 77X  plan-1  H14  0.020
 77X  plan-1  H15  0.020
 77X  plan-1  H16  0.020
 77X  plan-1  H17  0.020
 77X  plan-2  CAF  0.020
 77X  plan-2  CAI  0.020
 77X  plan-2  CAD  0.020
 77X  plan-2  CAC  0.020
 77X  plan-2  NAB  0.020
 77X  plan-2  NAA  0.020
 77X  plan-2  CAE  0.020
 77X  plan-2  CAJ  0.020
 77X  plan-2  H12  0.020
 77X  plan-3  CAR  0.020
 77X  plan-3  CAP  0.020
 77X  plan-3  OAQ  0.020
 77X  plan-3  NAH  0.020
 77X  plan-3  CAG  0.020
 77X  plan-3  CAI  0.020

