# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Mar 24 12:48:09 2022
#   Inital geometry file: a 79 line input string
#   Ligand name: 6-ethynyl-1-(pentan-3-yl)-1H-imidazo[4,5-b]pyrazin-2-ol
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCC(CC)n1c(O)nc2ncc(nc12)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
 W97  W97  6-ethynyl-1-(pentan-3-yl)-1H-imidazo[4,5-b]pyrazin-2-ol  ligand  31  17  .  2022-03-29  2022-03-29
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_W97
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
 W97  CAA   C  CSP1  0  -0.536  18.4614  -0.9376  -20.3449
 W97  CAB   C  CSP   0   0.291  17.8810   0.0940  -20.5593
 W97  CAC   C  CR6   0   0.055  17.1892   1.3147  -20.8155
 W97  CAE   C  CR56  0   0.432  17.1827   3.4016  -21.5462
 W97  CAF   C  CR56  0   0.302  15.8038   3.5301  -21.2505
 W97  CAH   C  CR16  0  -0.134  15.8275   1.4258  -20.5170
 W97  CAJ   C  CR5   0   0.662  16.4324   5.3646  -22.0583
 W97  CAN   C  CH2   0  -0.428  19.5251   6.0723  -21.7139
 W97  CAO   C  CH2   0  -0.435  18.9187   5.1961  -24.0516
 W97  CAP   C  CH3   0  -0.673  21.0214   6.2262  -21.9516
 W97  CAQ   C  CH3   0  -0.669  18.2892   4.0692  -24.8585
 W97  NAD   N  N     0  -0.390  17.8923   2.3311  -21.3469
 W97  NAG   N  N     0  -0.382  15.1206   2.5337  -20.7310
 W97  NAI   N  NR5   0  -0.576  17.5659   4.6102  -22.0673
 W97  NAK   N  N     0  -0.507  15.3667   4.7732  -21.5830
 W97  OAL   O  OH1   0  -0.577  16.4845   6.5900  -22.5148
 W97  HAA   H  H     0   0.283  18.9805  -1.8504  -20.1584
 W97  HAH   H  HCR6  0   0.276  15.3043   0.5792  -20.0899
 W97  HAM   H  HCH1  0   0.265  19.4868   4.0355  -22.3542
 W97  HAN1  H  HCH2  0   0.234  19.0208   7.0163  -21.9285
 W97  HAN2  H  HCH2  0   0.241  19.3520   5.8531  -20.6576
 W97  HA02  H  HCH2  0   0.247  19.9611   5.3093  -24.3547
 W97  HA01  H  HCH2  0   0.233  18.4326   6.1475  -24.2789
 W97  HAP3  H  HCH3  0   0.239  21.4380   6.9700  -21.2728
 W97  HAP1  H  HCH3  0   0.225  21.5488   5.2870  -21.7762
 W97  HAP2  H  HCH3  0   0.229  21.2478   6.5516  -22.9668
 W97  HAQ2  H  HCH3  0   0.240  18.4134   4.2489  -25.9261
 W97  HAQ3  H  HCH3  0   0.225  18.7564   3.1102  -24.6284
 W97  HAQ1  H  HCH3  0   0.226  17.2193   3.9720  -24.6697
 W97  HAL   H  HOH1  0   0.500  15.6127   7.0058  -22.4471
 W97  CAM   C  CH1   0  -0.100  18.9109   4.9452  -22.5450

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
 W97  CAQ  CAO   single    1.522  0.020  1.522
 W97  CAO  CAM   single    1.527  0.020  1.527
 W97  CAM  NAI   single    1.466  0.020  1.466
 W97  CAM  CAN   single    1.529  0.020  1.529
 W97  CAP  CAN   single    1.523  0.020  1.523
 W97  OAL  CAJ   single    1.309  0.020  1.309
 W97  NAI  CAJ   aromatic  1.362  0.020  1.362
 W97  NAI  CAE   aromatic  1.371  0.020  1.371
 W97  CAJ  NAK   aromatic  1.308  0.020  1.308
 W97  CAE  NAD   aromatic  1.300  0.020  1.300
 W97  CAE  CAF   aromatic  1.416  0.020  1.416
 W97  NAD  CAC   aromatic  1.345  0.020  1.345
 W97  NAK  CAF   aromatic  1.359  0.020  1.359
 W97  CAF  NAG   aromatic  1.315  0.020  1.315
 W97  CAC  CAB   single    1.426  0.020  1.426
 W97  CAC  CAH   aromatic  1.398  0.020  1.398
 W97  CAB  CAA   triple    1.203  0.020  1.203
 W97  NAG  CAH   aromatic  1.331  0.020  1.331
 W97  CAA  HAA   single    0.913  0.020  1.066
 W97  CAH  HAH   single    0.929  0.020  1.085
 W97  CAM  HAM   single    0.939  0.020  1.096
 W97  CAN  HAN1  single    0.939  0.020  1.096
 W97  CAN  HAN2  single    0.939  0.020  1.096
 W97  CAO  HA02  single    0.939  0.020  1.096
 W97  CAO  HA01  single    0.939  0.020  1.096
 W97  CAP  HAP3  single    0.939  0.020  1.096
 W97  CAP  HAP1  single    0.939  0.020  1.096
 W97  CAP  HAP2  single    0.939  0.020  1.096
 W97  CAQ  HAQ2  single    0.939  0.020  1.096
 W97  CAQ  HAQ3  single    0.939  0.020  1.096
 W97  CAQ  HAQ1  single    0.939  0.020  1.096
 W97  OAL  HAL   single    0.832  0.020  0.971

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
 W97  HAA   CAA  CAB   180.00  3.000
 W97  CAC   CAB  CAA   180.00  3.000
 W97  NAD   CAC  CAH   122.22  3.000
 W97  CAH   CAC  CAB   120.13  3.000
 W97  NAD   CAC  CAB   117.65  3.000
 W97  NAI   CAE  NAD   129.19  3.000
 W97  NAD   CAE  CAF   125.05  3.000
 W97  NAI   CAE  CAF   105.76  3.000
 W97  NAK   CAF  NAG   128.51  3.000
 W97  NAG   CAF  CAE   121.31  3.000
 W97  NAK   CAF  CAE   110.18  3.000
 W97  HAH   CAH  NAG   117.22  3.000
 W97  HAH   CAH  CAC   119.50  3.000
 W97  NAG   CAH  CAC   123.28  3.000
 W97  OAL   CAJ  NAK   125.62  3.000
 W97  NAK   CAJ  NAI   115.48  3.000
 W97  OAL   CAJ  NAI   118.90  3.000
 W97  HAN2  CAN  HAN1  106.88  3.000
 W97  HAN2  CAN  CAP   109.08  3.000
 W97  HAN1  CAN  CAP   109.63  3.000
 W97  HAN2  CAN  CAM   108.30  3.000
 W97  HAN1  CAN  CAM   110.18  3.000
 W97  CAP   CAN  CAM   112.60  3.000
 W97  HA01  CAO  HA02  106.07  3.000
 W97  HA01  CAO  CAQ   110.51  3.000
 W97  HA02  CAO  CAQ   108.94  3.000
 W97  HA01  CAO  CAM   110.25  3.000
 W97  HA02  CAO  CAM   107.21  3.000
 W97  CAQ   CAO  CAM   113.53  3.000
 W97  HAP2  CAP  HAP1  107.84  3.000
 W97  HAP2  CAP  HAP3  107.28  3.000
 W97  HAP1  CAP  HAP3  107.61  3.000
 W97  HAP2  CAP  CAN   112.31  3.000
 W97  HAP1  CAP  CAN   111.27  3.000
 W97  HAP3  CAP  CAN   110.33  3.000
 W97  HAQ1  CAQ  HAQ3  107.77  3.000
 W97  HAQ1  CAQ  HAQ2  107.22  3.000
 W97  HAQ3  CAQ  HAQ2  107.62  3.000
 W97  HAQ1  CAQ  CAO   112.32  3.000
 W97  HAQ3  CAQ  CAO   111.21  3.000
 W97  HAQ2  CAQ  CAO   110.49  3.000
 W97  CAE   NAD  CAC   113.43  3.000
 W97  CAH   NAG  CAF   114.72  3.000
 W97  CAM   NAI  CAJ   129.74  3.000
 W97  CAJ   NAI  CAE   104.67  3.000
 W97  CAM   NAI  CAE   125.58  3.000
 W97  CAJ   NAK  CAF   103.91  3.000
 W97  HAL   OAL  CAJ   109.99  3.000
 W97  HAM   CAM  NAI   103.66  3.000
 W97  HAM   CAM  CAO   107.82  3.000
 W97  NAI   CAM  CAO   111.32  3.000
 W97  HAM   CAM  CAN   107.87  3.000
 W97  NAI   CAM  CAN   111.09  3.000
 W97  CAO   CAM  CAN   114.39  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
 W97  CONST_01  NAI   CAE  NAD  CAC   180.00   0.0  0
 W97  CONST_02  CAF   CAE  NAD  CAC     0.00   0.0  0
 W97  CONST_03  CAF   NAG  CAH  CAC     0.00   0.0  0
 W97  CONST_04  NAK   CAJ  NAI  CAE     0.00   0.0  0
 W97  CONST_05  CAH   CAC  NAD  CAE     0.00   0.0  0
 W97  CONST_06  CAJ   NAK  CAF  CAE     0.00   0.0  0
 W97  CONST_07  CAH   NAG  CAF  CAE     0.00   0.0  0
 W97  CONST_08  CAJ   NAI  CAE  CAF     0.00   0.0  0
 W97  CONST_09  NAI   CAJ  NAK  CAF     0.00   0.0  0
 W97  CONST_10  NAK   CAF  NAG  CAH   180.00   0.0  0
 W97  CONST_11  NAD   CAE  NAI  CAJ   180.00   0.0  0
 W97  CONST_12  NAG   CAF  NAK  CAJ   180.00   0.0  0
 W97  CONST_13  NAK   CAF  CAE  NAD   180.00   0.0  0
 W97  CONST_14  NAG   CAF  CAE  NAD     0.00   0.0  0
 W97  CONST_15  NAG   CAH  CAC  NAD     0.00   0.0  0
 W97  CONST_16  NAI   CAE  CAF  NAG   180.00   0.0  0
 W97  CONST_17  NAK   CAF  CAE  NAI     0.00   0.0  0
 W97  CONST_18  CAE   NAD  CAC  CAB   180.00   0.0  0
 W97  CONST_19  NAG   CAH  CAC  CAB   180.00   0.0  0
 W97  CONST_20  OAL   CAJ  NAI  CAE   180.00   0.0  0
 W97  CONST_21  CAM   NAI  CAE  CAF   180.00   0.0  0
 W97  CONST_22  OAL   CAJ  NAK  CAF   180.00   0.0  0
 W97  CONST_23  NAK   CAJ  NAI  CAM   180.00   0.0  0
 W97  CONST_24  NAD   CAE  NAI  CAM     0.00   0.0  0
 W97  CONST_25  HAH   CAH  NAG  CAF   180.00   0.0  0
 W97  Var_01    CAO   CAM  NAI  CAE   114.12  30.0  2
 W97  Var_02    NAI   CAM  CAN  CAP   166.36  30.0  2
 W97  Var_03    HAQ2  CAQ  CAO  CAM  -174.10  30.0  3
 W97  Var_04    HAP3  CAP  CAN  CAM  -174.47  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
 W97  plan-1  CAA  0.020
 W97  plan-1  CAB  0.020
 W97  plan-1  CAC  0.020
 W97  plan-1  CAE  0.020
 W97  plan-1  CAF  0.020
 W97  plan-1  CAH  0.020
 W97  plan-1  CAJ  0.020
 W97  plan-1  NAD  0.020
 W97  plan-1  NAG  0.020
 W97  plan-1  NAI  0.020
 W97  plan-1  NAK  0.020
 W97  plan-1  OAL  0.020
 W97  plan-1  HAH  0.020
 W97  plan-1  CAM  0.020

