# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Apr  2 20:12:49 2020
#   Inital geometry file: a 87 line input string
#   Ligand name: N-{[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-N-methylethane-1,2-diamine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CN(CCN)Cc1cn[nH]c1c2ccc(F)cc2
#
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
 49K  49K  N-{[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-N-methylethane-1,2-diamine  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_49K
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
 49K  CAM  C  CR16  0  -0.290   2.0872   0.8172   1.0452
 49K  CAN  C  CR16  0  -0.401   3.0057  -0.2005   1.2558
 49K  CAO  C  CR6   0   0.518   2.9457  -1.3207   0.4513
 49K  FAP  F  F     0  -0.313   3.8278  -2.3129   0.6484
 49K  CAQ  C  CR16  0  -0.401   2.0037  -1.4519  -0.5518
 49K  CAR  C  CR16  0  -0.264   1.0961  -0.4260  -0.7507
 49K  CAL  C  CR6   0   0.055   1.1224   0.7234   0.0404
 49K  CAK  C  CR5   0   0.428   0.1646   1.8043  -0.1839
 49K  NAJ  N  NR15  0  -0.510   0.4689   3.0946   0.0767
 49K  NAI  N  N     0  -0.263  -0.5231   3.9370  -0.1711
 49K  CAH  C  CR15  0  -0.109  -1.5104   3.1704  -0.5977
 49K  CAG  C  CR5   0  -0.176  -1.1466   1.8149  -0.6375
 49K  CAF  C  CH2   0  -0.385  -2.0112   0.6669  -1.0475
 49K  NAB  N  NT    0  -0.396  -2.0327  -0.3921  -0.0570
 49K  CAA  C  CH3   0  -0.528  -2.6906   0.0308   1.1588
 49K  CAC  C  CH2   0  -0.260  -2.5715  -1.6245  -0.5929
 49K  CAD  C  CH2   0  -0.299  -2.3068  -2.8300   0.3000
 49K  NAE  N  NH2   0  -0.803  -2.6846  -4.0484  -0.4006
 49K  H1   H  HCR6  0   0.264   2.1214   1.6839   1.6933
 49K  H2   H  HCR6  0   0.283   3.7471  -0.1238   2.0399
 49K  H3   H  HCR6  0   0.281   1.9813  -2.3377  -1.1723
 49K  H4   H  HCR6  0   0.256   0.3742  -0.5216  -1.5484
 49K  H5   H  HNR5  0   0.418   1.3581   3.4560   0.3845
 49K  H6   H  HCR5  0   0.258  -2.4652   3.6005  -0.8647
 49K  H7   H  HCH2  0   0.219  -3.0208   1.0526  -1.2719
 49K  H8   H  HCH2  0   0.246  -1.6444   0.2461  -1.9890
 49K  H10  H  HCH3  0   0.188  -3.7606   0.2542   1.0163
 49K  H11  H  HCH3  0   0.237  -2.6093  -0.7348   1.9293
 49K  H12  H  HCH3  0   0.240  -2.2137   0.9302   1.5484
 49K  H13  H  HCH2  0   0.188  -3.6533  -1.5572  -0.8019
 49K  H14  H  HCH2  0   0.218  -2.0821  -1.8104  -1.5549
 49K  H15  H  HCH2  0   0.196  -1.2545  -2.7975   0.6148
 49K  H16  H  HCH2  0   0.219  -2.9088  -2.7719   1.2096
 49K  H17  H  HNH2  0   0.339  -2.0196  -4.2334  -1.1412
 49K  H18  H  HNH2  0   0.349  -2.6185  -4.8370   0.2293

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
 49K  NAE  CAD  single    1.455  0.020  1.455
 49K  CAD  CAC  single    1.523  0.020  1.523
 49K  FAP  CAO  single    1.342  0.020  1.342
 49K  CAN  CAO  aromatic  1.380  0.020  1.380
 49K  CAN  CAM  aromatic  1.387  0.020  1.387
 49K  CAC  NAB  single    1.448  0.020  1.448
 49K  CAO  CAQ  aromatic  1.382  0.020  1.382
 49K  CAM  CAL  aromatic  1.396  0.020  1.396
 49K  CAA  NAB  single    1.446  0.020  1.446
 49K  NAB  CAF  single    1.450  0.020  1.450
 49K  CAF  CAG  single    1.494  0.020  1.494
 49K  CAQ  CAR  aromatic  1.384  0.020  1.384
 49K  CAL  CAR  aromatic  1.396  0.020  1.396
 49K  CAL  CAK  single    1.461  0.020  1.461
 49K  CAG  CAK  aromatic  1.387  0.020  1.387
 49K  CAG  CAH  aromatic  1.404  0.020  1.404
 49K  CAK  NAJ  aromatic  1.351  0.020  1.351
 49K  CAH  NAI  aromatic  1.321  0.020  1.321
 49K  NAJ  NAI  aromatic  1.325  0.020  1.325
 49K  CAM  H1   single    0.930  0.020  1.080
 49K  CAN  H2   single    0.930  0.020  1.080
 49K  CAQ  H3   single    0.930  0.020  1.080
 49K  CAR  H4   single    0.930  0.020  1.080
 49K  NAJ  H5   single    0.860  0.020  1.020
 49K  CAH  H6   single    0.930  0.020  1.080
 49K  CAF  H7   single    0.970  0.020  1.090
 49K  CAF  H8   single    0.970  0.020  1.090
 49K  CAA  H10  single    0.970  0.020  1.090
 49K  CAA  H11  single    0.970  0.020  1.090
 49K  CAA  H12  single    0.970  0.020  1.090
 49K  CAC  H13  single    0.970  0.020  1.090
 49K  CAC  H14  single    0.970  0.020  1.090
 49K  CAD  H15  single    0.970  0.020  1.090
 49K  CAD  H16  single    0.970  0.020  1.090
 49K  NAE  H17  single    0.890  0.020  1.040
 49K  NAE  H18  single    0.890  0.020  1.040

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
 49K  H1   CAM  CAL  120.42  3.000
 49K  H1   CAM  CAN  118.39  3.000
 49K  CAL  CAM  CAN  121.17  3.000
 49K  H2   CAN  CAO  120.65  3.000
 49K  H2   CAN  CAM  120.78  3.000
 49K  CAO  CAN  CAM  118.57  3.000
 49K  CAQ  CAO  FAP  118.96  3.000
 49K  CAQ  CAO  CAN  121.98  3.000
 49K  FAP  CAO  CAN  119.06  3.000
 49K  H3   CAQ  CAR  120.72  3.000
 49K  H3   CAQ  CAO  120.54  3.000
 49K  CAR  CAQ  CAO  118.74  3.000
 49K  H4   CAR  CAL  120.27  3.000
 49K  H4   CAR  CAQ  118.61  3.000
 49K  CAL  CAR  CAQ  121.11  3.000
 49K  CAK  CAL  CAR  120.65  3.000
 49K  CAK  CAL  CAM  120.91  3.000
 49K  CAR  CAL  CAM  118.44  3.000
 49K  CAG  CAK  NAJ  105.58  3.000
 49K  NAJ  CAK  CAL  121.95  3.000
 49K  CAG  CAK  CAL  132.46  3.000
 49K  H5   NAJ  NAI  119.32  3.000
 49K  H5   NAJ  CAK  126.87  3.000
 49K  NAI  NAJ  CAK  113.74  3.000
 49K  CAH  NAI  NAJ  104.54  3.000
 49K  H6   CAH  CAG  127.31  3.000
 49K  H6   CAH  NAI  120.62  3.000
 49K  CAG  CAH  NAI  112.07  3.000
 49K  CAF  CAG  CAH  126.83  3.000
 49K  CAH  CAG  CAK  104.06  3.000
 49K  CAF  CAG  CAK  129.09  3.000
 49K  H8   CAF  H7   105.42  3.000
 49K  H8   CAF  NAB  108.17  3.000
 49K  H7   CAF  NAB  112.36  3.000
 49K  H8   CAF  CAG  109.72  3.000
 49K  H7   CAF  CAG  108.45  3.000
 49K  NAB  CAF  CAG  112.47  3.000
 49K  CAC  NAB  CAA  113.01  3.000
 49K  CAA  NAB  CAF  111.57  3.000
 49K  CAC  NAB  CAF  111.98  3.000
 49K  H12  CAA  H11  107.13  3.000
 49K  H12  CAA  H10  107.67  3.000
 49K  H11  CAA  H10  107.84  3.000
 49K  H12  CAA  NAB  110.05  3.000
 49K  H11  CAA  NAB  110.82  3.000
 49K  H10  CAA  NAB  113.10  3.000
 49K  H14  CAC  H13  106.38  3.000
 49K  H14  CAC  CAD  107.63  3.000
 49K  H13  CAC  CAD  109.24  3.000
 49K  H14  CAC  NAB  107.65  3.000
 49K  H13  CAC  NAB  112.51  3.000
 49K  CAD  CAC  NAB  113.08  3.000
 49K  H16  CAD  H15  106.72  3.000
 49K  H16  CAD  NAE  107.60  3.000
 49K  H15  CAD  NAE  114.29  3.000
 49K  H16  CAD  CAC  110.50  3.000
 49K  H15  CAD  CAC  108.11  3.000
 49K  NAE  CAD  CAC  109.59  3.000
 49K  H18  NAE  H17  105.67  3.000
 49K  H18  NAE  CAD  109.63  3.000
 49K  H17  NAE  CAD  109.55  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
 49K  CONST_01  CAQ  CAO  CAN  CAM     0.00   0.0  0
 49K  CONST_02  CAQ  CAR  CAL  CAM     0.00   0.0  0
 49K  CONST_05  CAR  CAQ  CAO  CAN     0.00   0.0  0
 49K  CONST_06  CAR  CAL  CAM  CAN     0.00   0.0  0
 49K  CONST_07  CAK  CAL  CAM  CAN   180.00   0.0  0
 49K  CONST_08  CAL  CAM  CAN  CAO     0.00   0.0  0
 49K  CONST_09  CAL  CAR  CAQ  CAO     0.00   0.0  0
 49K  CONST_10  CAK  CAL  CAR  CAQ   180.00   0.0  0
 49K  CONST_13  CAH  CAG  CAK  CAL   180.00   0.0  0
 49K  CONST_14  NAI  NAJ  CAK  CAL   180.00   0.0  0
 49K  CONST_15  NAI  CAH  CAG  CAK     0.00   0.0  0
 49K  CONST_16  CAH  NAI  NAJ  CAK     0.00   0.0  0
 49K  CONST_17  CAH  CAG  CAK  NAJ     0.00   0.0  0
 49K  CONST_18  CAG  CAH  NAI  NAJ     0.00   0.0  0
 49K  CONST_19  CAG  CAK  NAJ  NAI     0.00   0.0  0
 49K  CONST_20  FAP  CAO  CAN  CAM   180.00   0.0  0
 49K  CONST_21  CAR  CAQ  CAO  FAP   180.00   0.0  0
 49K  CONST_22  CAF  CAG  CAK  CAL     0.00   0.0  0
 49K  CONST_23  CAF  CAG  CAK  NAJ   180.00   0.0  0
 49K  CONST_24  CAF  CAG  CAH  NAI   180.00   0.0  0
 49K  CONST_25  H4   CAR  CAL  CAM   180.00   0.0  0
 49K  CONST_26  H3   CAQ  CAO  CAN   180.00   0.0  0
 49K  CONST_27  H1   CAM  CAN  CAO   180.00   0.0  0
 49K  CONST_28  H2   CAN  CAO  CAQ   180.00   0.0  0
 49K  CONST_29  H5   NAJ  CAK  CAL     0.00   0.0  0
 49K  CONST_30  H6   CAH  CAG  CAK   180.00   0.0  0
 49K  Var_01    NAB  CAF  CAG  CAK    50.55  30.0  3
 49K  Var_02    CAC  NAB  CAF  CAG  -164.97  30.0  1
 49K  Var_03    CAD  CAC  NAB  CAF   166.33  30.0  1
 49K  Var_04    NAE  CAD  CAC  NAB  -170.96  30.0  1
 49K  Var_05    H10  CAA  NAB  CAF    64.66  30.0  3
 49K  Var_06    H17  NAE  CAD  CAC    71.46  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
 49K  plan-1  CAL  0.020
 49K  plan-1  CAK  0.020
 49K  plan-1  NAJ  0.020
 49K  plan-1  NAI  0.020
 49K  plan-1  CAH  0.020
 49K  plan-1  CAG  0.020
 49K  plan-1  CAF  0.020
 49K  plan-1  H5   0.020
 49K  plan-1  H6   0.020
 49K  plan-2  CAM  0.020
 49K  plan-2  CAN  0.020
 49K  plan-2  CAO  0.020
 49K  plan-2  FAP  0.020
 49K  plan-2  CAQ  0.020
 49K  plan-2  CAR  0.020
 49K  plan-2  CAL  0.020
 49K  plan-2  CAK  0.020
 49K  plan-2  H1   0.020
 49K  plan-2  H2   0.020
 49K  plan-2  H3   0.020
 49K  plan-2  H4   0.020

