# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Mar 31 13:20:48 2020
#   Inital geometry file: a 87 line input string
#   Ligand name: 4-[3-(2-fluorophenoxy)propyl]-3,5-dimethyl-1H-pyrazole
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Cc1[nH]nc(C)c1CCCOc2ccccc2F
#
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
 3M3  3M3  4-[3-(2-fluorophenoxy)propyl]-3,5-dimethyl-1H-pyrazole  ligand  35  18  .  2021-08-04  2021-08-04  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_3M3
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
 3M3  CAA   C  CH3   0  -0.738   3.7883   2.5578   0.2643
 3M3  CAB   C  CH3   0  -0.746   3.5558  -2.5341  -0.0907
 3M3  CAD   C  CR16  0  -0.268  -5.6498  -0.0607   0.7457
 3M3  CAE   C  CR16  0  -0.254  -4.7056  -0.0583   1.7571
 3M3  CAF   C  CR16  0  -0.405  -5.2316  -0.0572  -0.5823
 3M3  CAG   C  CR16  0  -0.376  -3.3447  -0.0520   1.4620
 3M3  CAH   C  CH2   0  -0.451   0.7289  -0.0132   0.0006
 3M3  CAI   C  CH2   0  -0.178  -0.6072  -0.0366   0.7118
 3M3  CAJ   C  CH2   0  -0.543   1.8836  -0.0032   1.0044
 3M3  NAK   N  NR15  0  -0.488   5.0957   0.6138  -0.5807
 3M3  NAL   N  N     0  -0.303   5.0848  -0.7127  -0.7011
 3M3  OAM   O  O2    0  -0.471  -1.6345  -0.0390  -0.2690
 3M3  CAN   C  CR6   0   0.447  -3.8859  -0.0508  -0.8627
 3M3  CAO   C  CR5   0   0.367   4.0043   1.1045   0.0364
 3M3  CAP   C  CR5   0   0.228   3.9486  -1.0976  -0.1482
 3M3  CAQ   C  CR6   0   0.248  -2.9128  -0.0473   0.1402
 3M3  CAR   C  CR5   0  -0.166   3.2210   0.0096   0.3430
 3M3  HAA   H  HCH3  0   0.257   3.4059   3.0520  -0.6306
 3M3  HAAA  H  HCH3  0   0.254   3.0619   2.7150   1.0602
 3M3  HAAB  H  HCH3  0   0.255   4.7107   3.0631   0.5510
 3M3  HAB   H  HCH3  0   0.241   3.2787  -2.8297   0.9223
 3M3  HABA  H  HCH3  0   0.243   2.6936  -2.7395  -0.7285
 3M3  HABB  H  HCH3  0   0.247   4.3727  -3.1758  -0.4179
 3M3  HAD   H  HCR6  0   0.263  -6.7064  -0.0651   0.9751
 3M3  HAE   H  HCR6  0   0.262  -5.0166  -0.0617   2.7933
 3M3  HAF   H  HCR6  0   0.281  -5.9471  -0.0591  -1.3942
 3M3  HAG   H  HCR6  0   0.290  -2.6332  -0.0508   2.2757
 3M3  HAH   H  HCH2  0   0.239   0.8163  -0.8871  -0.6512
 3M3  HAHA  H  HCH2  0   0.238   0.7944   0.8725  -0.6372
 3M3  HAI   H  HCH2  0   0.225  -0.6841  -0.9283   1.3456
 3M3  HAIA  H  HCH2  0   0.225  -0.7047   0.8402   1.3630
 3M3  HAJ   H  HCH2  0   0.243   1.7833   0.8668   1.6598
 3M3  HAJA  H  HCH2  0   0.239   1.8013  -0.8782   1.6569
 3M3  HNAK  H  HNR5  0   0.408   5.8814   1.1384  -0.9295
 3M3  FAC   F  F     0  -0.314  -3.4700  -0.0472  -2.1397

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
 3M3  CAA  CAO   single    1.487  0.020  1.487
 3M3  CAA  HAA   single    0.970  0.020  1.090
 3M3  CAA  HAAA  single    0.970  0.020  1.090
 3M3  CAA  HAAB  single    0.970  0.020  1.090
 3M3  CAB  CAP   single    1.490  0.020  1.490
 3M3  CAB  HAB   single    0.970  0.020  1.090
 3M3  CAB  HABA  single    0.970  0.020  1.090
 3M3  CAB  HABB  single    0.970  0.020  1.090
 3M3  CAN  FAC   single    1.343  0.020  1.343
 3M3  CAD  CAE   aromatic  1.384  0.020  1.384
 3M3  CAD  CAF   aromatic  1.392  0.020  1.392
 3M3  CAD  HAD   single    0.930  0.020  1.080
 3M3  CAE  CAG   aromatic  1.392  0.020  1.392
 3M3  CAE  HAE   single    0.930  0.020  1.080
 3M3  CAF  CAN   aromatic  1.375  0.020  1.375
 3M3  CAF  HAF   single    0.930  0.020  1.080
 3M3  CAG  CAQ   aromatic  1.391  0.020  1.391
 3M3  CAG  HAG   single    0.930  0.020  1.080
 3M3  CAI  CAH   single    1.514  0.020  1.514
 3M3  CAH  CAJ   single    1.530  0.020  1.530
 3M3  CAH  HAH   single    0.970  0.020  1.090
 3M3  CAH  HAHA  single    0.970  0.020  1.090
 3M3  OAM  CAI   single    1.420  0.020  1.420
 3M3  CAI  HAI   single    0.970  0.020  1.090
 3M3  CAI  HAIA  single    0.970  0.020  1.090
 3M3  CAJ  CAR   single    1.492  0.020  1.492
 3M3  CAJ  HAJ   single    0.970  0.020  1.090
 3M3  CAJ  HAJA  single    0.970  0.020  1.090
 3M3  CAO  NAK   aromatic  1.346  0.020  1.346
 3M3  NAL  NAK   aromatic  1.332  0.020  1.332
 3M3  CAP  NAL   aromatic  1.321  0.020  1.321
 3M3  CAQ  OAM   single    1.342  0.020  1.342
 3M3  CAN  CAQ   aromatic  1.397  0.020  1.397
 3M3  CAR  CAO   aromatic  1.381  0.020  1.381
 3M3  CAR  CAP   aromatic  1.413  0.020  1.413
 3M3  NAK  HNAK  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
 3M3  HAAB  CAA  HAAA  107.78  3.000
 3M3  HAAB  CAA  HAA   107.59  3.000
 3M3  HAAA  CAA  HAA   107.47  3.000
 3M3  HAAB  CAA  CAO   111.74  3.000
 3M3  HAAA  CAA  CAO   110.48  3.000
 3M3  HAA   CAA  CAO   111.58  3.000
 3M3  HABB  CAB  HABA  107.81  3.000
 3M3  HABB  CAB  HAB   108.05  3.000
 3M3  HABA  CAB  HAB   106.91  3.000
 3M3  HABB  CAB  CAP   111.02  3.000
 3M3  HABA  CAB  CAP   111.52  3.000
 3M3  HAB   CAB  CAP   111.34  3.000
 3M3  HAD   CAD  CAF   119.73  3.000
 3M3  HAD   CAD  CAE   120.78  3.000
 3M3  CAF   CAD  CAE   119.49  3.000
 3M3  HAE   CAE  CAG   118.95  3.000
 3M3  HAE   CAE  CAD   120.26  3.000
 3M3  CAG   CAE  CAD   120.80  3.000
 3M3  HAF   CAF  CAN   119.62  3.000
 3M3  HAF   CAF  CAD   121.13  3.000
 3M3  CAN   CAF  CAD   119.25  3.000
 3M3  HAG   CAG  CAQ   120.74  3.000
 3M3  HAG   CAG  CAE   118.93  3.000
 3M3  CAQ   CAG  CAE   120.33  3.000
 3M3  HAHA  CAH  HAH   107.14  3.000
 3M3  HAHA  CAH  CAJ   109.40  3.000
 3M3  HAH   CAH  CAJ   109.63  3.000
 3M3  HAHA  CAH  CAI   109.85  3.000
 3M3  HAH   CAH  CAI   109.77  3.000
 3M3  CAJ   CAH  CAI   110.98  3.000
 3M3  HAIA  CAI  HAI   107.50  3.000
 3M3  HAIA  CAI  OAM   110.31  3.000
 3M3  HAI   CAI  OAM   110.30  3.000
 3M3  HAIA  CAI  CAH   110.19  3.000
 3M3  HAI   CAI  CAH   110.24  3.000
 3M3  OAM   CAI  CAH   108.30  3.000
 3M3  HAJA  CAJ  HAJ   105.77  3.000
 3M3  HAJA  CAJ  CAR   109.79  3.000
 3M3  HAJ   CAJ  CAR   109.94  3.000
 3M3  HAJA  CAJ  CAH   109.21  3.000
 3M3  HAJ   CAJ  CAH   109.21  3.000
 3M3  CAR   CAJ  CAH   112.69  3.000
 3M3  HNAK  NAK  CAO   126.97  3.000
 3M3  HNAK  NAK  NAL   119.60  3.000
 3M3  CAO   NAK  NAL   113.43  3.000
 3M3  CAP   NAL  NAK   105.04  3.000
 3M3  CAQ   OAM  CAI   118.57  3.000
 3M3  CAQ   CAN  CAF   122.36  3.000
 3M3  CAQ   CAN  FAC   117.83  3.000
 3M3  CAF   CAN  FAC   119.81  3.000
 3M3  CAR   CAO  NAK   105.82  3.000
 3M3  CAR   CAO  CAA   131.20  3.000
 3M3  NAK   CAO  CAA   122.97  3.000
 3M3  CAR   CAP  NAL   111.10  3.000
 3M3  CAR   CAP  CAB   127.31  3.000
 3M3  NAL   CAP  CAB   121.59  3.000
 3M3  CAN   CAQ  OAM   116.38  3.000
 3M3  CAN   CAQ  CAG   117.77  3.000
 3M3  OAM   CAQ  CAG   125.85  3.000
 3M3  CAP   CAR  CAO   104.60  3.000
 3M3  CAP   CAR  CAJ   127.51  3.000
 3M3  CAO   CAR  CAJ   127.86  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
 3M3  CONST_01  CAQ   CAG  CAE  CAD     0.00   0.0  0
 3M3  CONST_02  CAQ   CAN  CAF  CAD     0.00   0.0  0
 3M3  CONST_03  CAN   CAF  CAD  CAE     0.00   0.0  0
 3M3  CONST_04  CAN   CAQ  CAG  CAE     0.00   0.0  0
 3M3  CONST_05  CAG   CAE  CAD  CAF     0.00   0.0  0
 3M3  CONST_06  CAG   CAQ  CAN  CAF     0.00   0.0  0
 3M3  CONST_07  CAP   CAR  CAO  NAK     0.00   0.0  0
 3M3  CONST_08  CAR   CAP  NAL  NAK     0.00   0.0  0
 3M3  CONST_09  CAR   CAO  NAK  NAL     0.00   0.0  0
 3M3  CONST_10  CAO   CAR  CAP  NAL     0.00   0.0  0
 3M3  CONST_11  CAP   NAL  NAK  CAO     0.00   0.0  0
 3M3  CONST_12  NAL   NAK  CAO  CAA   180.00   0.0  0
 3M3  CONST_13  CAP   CAR  CAO  CAA   180.00   0.0  0
 3M3  CONST_14  NAK   NAL  CAP  CAB   180.00   0.0  0
 3M3  CONST_15  CAO   CAR  CAP  CAB   180.00   0.0  0
 3M3  CONST_16  CAD   CAF  CAN  FAC   180.00   0.0  0
 3M3  CONST_17  CAG   CAQ  CAN  FAC   180.00   0.0  0
 3M3  CONST_18  OAM   CAQ  CAG  CAE   180.00   0.0  0
 3M3  CONST_19  OAM   CAQ  CAN  CAF   180.00   0.0  0
 3M3  CONST_20  NAK   CAO  CAR  CAJ   180.00   0.0  0
 3M3  CONST_21  NAL   CAP  CAR  CAJ   180.00   0.0  0
 3M3  CONST_22  HAG   CAG  CAE  CAD   180.00   0.0  0
 3M3  CONST_23  HAF   CAF  CAD  CAE   180.00   0.0  0
 3M3  CONST_24  HAE   CAE  CAD  CAF   180.00   0.0  0
 3M3  CONST_25  HAD   CAD  CAE  CAG   180.00   0.0  0
 3M3  CONST_26  HNAK  NAK  NAL  CAP   180.00   0.0  0
 3M3  Var_01    CAO   CAR  CAJ  CAH    94.01  30.0  2
 3M3  Var_02    CAN   CAQ  OAM  CAI  -179.94  30.0  1
 3M3  Var_03    HAA   CAA  CAO  NAK    80.63  30.0  2
 3M3  Var_04    HAB   CAB  CAP  NAL   128.64  30.0  2
 3M3  Var_05    CAR   CAJ  CAH  CAI   179.57  30.0  3
 3M3  Var_06    HAI   CAI  OAM  CAQ    59.83  30.0  3
 3M3  Var_07    OAM   CAI  CAH  CAJ   179.75  30.0  1

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
 3M3  plan-1  CAA   0.020
 3M3  plan-1  CAB   0.020
 3M3  plan-1  CAJ   0.020
 3M3  plan-1  NAK   0.020
 3M3  plan-1  NAL   0.020
 3M3  plan-1  CAO   0.020
 3M3  plan-1  CAP   0.020
 3M3  plan-1  CAR   0.020
 3M3  plan-1  HNAK  0.020
 3M3  plan-2  CAD   0.020
 3M3  plan-2  CAE   0.020
 3M3  plan-2  CAF   0.020
 3M3  plan-2  CAG   0.020
 3M3  plan-2  OAM   0.020
 3M3  plan-2  CAN   0.020
 3M3  plan-2  CAQ   0.020
 3M3  plan-2  HAD   0.020
 3M3  plan-2  HAE   0.020
 3M3  plan-2  HAF   0.020
 3M3  plan-2  HAG   0.020
 3M3  plan-2  FAC   0.020

