# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri May  8 21:44:02 2020
#   Inital geometry file: a 77 line input string
#   Ligand name: N-methyl-1-(1-methyl-3-phenyl-1H-pyrazol-5-yl)methanamine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CNCc1cc(nn1C)c2ccccc2
#
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
 X6W  X6W  N-methyl-1-(1-methyl-3-phenyl-1H-pyrazol-5-yl)methanamine  ligand  30  15  .  2022-07-22  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_X6W
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
 X6W  CAB   C  CH3   0  -0.509   2.3331   2.1004  -0.0882
 X6W  NAO   N  NR5   0  -0.309   1.3975   1.0196   0.1123
 X6W  CAM   C  CR5   0   0.438   1.6758  -0.2662   0.4169
 X6W  CAI   C  CH2   0  -0.366   3.0594  -0.7786   0.6235
 X6W  NAK   N  NH1   0  -0.582   3.8463  -0.6594  -0.5885
 X6W  CAA   C  CH3   0  -0.520   5.2195  -1.0793  -0.3983
 X6W  NAJ   N  N     0  -0.310   0.0991   1.2323  -0.0567
 X6W  CAN   C  CR5   0   0.277  -0.4925   0.0648   0.1504
 X6W  CAH   C  CR15  0  -0.592   0.4664  -0.9214   0.4533
 X6W  CAL   C  CR6   0   0.061  -1.9482  -0.0733   0.0561
 X6W  CAG   C  CR16  0  -0.297  -2.7446   0.9901  -0.3763
 X6W  CAE   C  CR16  0  -0.238  -4.1216   0.8549  -0.4604
 X6W  CAC   C  CR16  0  -0.270  -4.7327  -0.3448  -0.1162
 X6W  CAD   C  CR16  0  -0.236  -3.9503  -1.4081   0.3139
 X6W  CAF   C  CR16  0  -0.334  -2.5722  -1.2734   0.3995
 X6W  HAB1  H  HCH3  0   0.254   2.6189   2.1840  -1.1355
 X6W  HAB2  H  HCH3  0   0.259   1.8698   3.0286   0.2343
 X6W  HAB3  H  HCH3  0   0.257   3.2281   1.9287   0.5028
 X6W  HAI1  H  HCH2  0   0.248   3.5563  -0.1995   1.4095
 X6W  HAI2  H  HCH2  0   0.235   2.9899  -1.8076   1.0038
 X6W  HAH   H  HCR5  0   0.264   0.3137  -1.9670   0.6663
 X6W  HAK   H  HNH1  0   0.349   3.4195  -1.2216  -1.3141
 X6W  HAA1  H  HCH3  0   0.225   5.7142  -0.4102   0.3083
 X6W  HAA2  H  HCH3  0   0.197   5.3308  -2.1029  -0.0148
 X6W  HAA3  H  HCH3  0   0.236   5.7571  -1.0162  -1.3442
 X6W  HAG   H  HCR6  0   0.249  -2.2819   1.9285  -0.6524
 X6W  HAF   H  HCR6  0   0.246  -1.9832  -2.1143   0.7433
 X6W  HAE   H  HCR6  0   0.256  -4.7199   1.6915  -0.7979
 X6W  HAC   H  HCR6  0   0.256  -5.8077  -0.4495  -0.1823
 X6W  HAD   H  HCR6  0   0.257  -4.4126  -2.3475   0.5882

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
 X6W  CAB  NAO   single    1.443  0.020  1.443
 X6W  NAO  CAM   aromatic  1.350  0.020  1.350
 X6W  NAO  NAJ   aromatic  1.327  0.020  1.327
 X6W  CAM  CAI   single    1.490  0.020  1.490
 X6W  CAM  CAH   aromatic  1.376  0.020  1.376
 X6W  CAI  NAK   single    1.450  0.020  1.450
 X6W  NAK  CAA   single    1.448  0.020  1.448
 X6W  NAJ  CAN   aromatic  1.325  0.020  1.325
 X6W  CAN  CAH   aromatic  1.409  0.020  1.409
 X6W  CAN  CAL   single    1.465  0.020  1.465
 X6W  CAL  CAG   aromatic  1.397  0.020  1.397
 X6W  CAL  CAF   aromatic  1.395  0.020  1.395
 X6W  CAG  CAE   aromatic  1.386  0.020  1.386
 X6W  CAE  CAC   aromatic  1.390  0.020  1.390
 X6W  CAC  CAD   aromatic  1.388  0.020  1.388
 X6W  CAD  CAF   aromatic  1.387  0.020  1.387
 X6W  CAB  HAB1  single    0.970  0.020  1.090
 X6W  CAB  HAB2  single    0.970  0.020  1.090
 X6W  CAB  HAB3  single    0.970  0.020  1.090
 X6W  CAI  HAI1  single    0.970  0.020  1.090
 X6W  CAI  HAI2  single    0.970  0.020  1.090
 X6W  CAH  HAH   single    0.930  0.020  1.080
 X6W  NAK  HAK   single    0.890  0.020  1.040
 X6W  CAA  HAA1  single    0.970  0.020  1.090
 X6W  CAA  HAA2  single    0.970  0.020  1.090
 X6W  CAA  HAA3  single    0.970  0.020  1.090
 X6W  CAG  HAG   single    0.930  0.020  1.080
 X6W  CAF  HAF   single    0.930  0.020  1.080
 X6W  CAE  HAE   single    0.930  0.020  1.080
 X6W  CAC  HAC   single    0.930  0.020  1.080
 X6W  CAD  HAD   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
 X6W  HAB3  CAB  HAB2  108.96  3.000
 X6W  HAB3  CAB  HAB1  108.62  3.000
 X6W  HAB2  CAB  HAB1  109.38  3.000
 X6W  HAB3  CAB  NAO   109.88  3.000
 X6W  HAB2  CAB  NAO   108.79  3.000
 X6W  HAB1  CAB  NAO   111.18  3.000
 X6W  NAJ   NAO  CAM   112.53  3.000
 X6W  NAJ   NAO  CAB   119.77  3.000
 X6W  CAM   NAO  CAB   127.64  3.000
 X6W  CAH   CAM  CAI   130.45  3.000
 X6W  CAH   CAM  NAO   106.15  3.000
 X6W  CAI   CAM  NAO   123.38  3.000
 X6W  HAI2  CAI  HAI1  105.97  3.000
 X6W  HAI2  CAI  NAK   113.60  3.000
 X6W  HAI1  CAI  NAK   108.07  3.000
 X6W  HAI2  CAI  CAM   108.14  3.000
 X6W  HAI1  CAI  CAM   109.82  3.000
 X6W  NAK   CAI  CAM   111.09  3.000
 X6W  HAK   NAK  CAA   109.44  3.000
 X6W  HAK   NAK  CAI   108.95  3.000
 X6W  CAA   NAK  CAI   112.39  3.000
 X6W  HAA3  CAA  HAA2  107.88  3.000
 X6W  HAA3  CAA  HAA1  107.62  3.000
 X6W  HAA2  CAA  HAA1  107.41  3.000
 X6W  HAA3  CAA  NAK   109.69  3.000
 X6W  HAA2  CAA  NAK   114.33  3.000
 X6W  HAA1  CAA  NAK   109.68  3.000
 X6W  CAN   NAJ  NAO   106.01  3.000
 X6W  CAL   CAN  CAH   128.62  3.000
 X6W  CAL   CAN  NAJ   121.10  3.000
 X6W  CAH   CAN  NAJ   110.28  3.000
 X6W  HAH   CAH  CAN   128.70  3.000
 X6W  HAH   CAH  CAM   126.27  3.000
 X6W  CAN   CAH  CAM   105.03  3.000
 X6W  CAF   CAL  CAG   118.41  3.000
 X6W  CAF   CAL  CAN   120.63  3.000
 X6W  CAG   CAL  CAN   120.96  3.000
 X6W  HAG   CAG  CAE   119.60  3.000
 X6W  HAG   CAG  CAL   119.69  3.000
 X6W  CAE   CAG  CAL   120.72  3.000
 X6W  HAE   CAE  CAC   120.09  3.000
 X6W  HAE   CAE  CAG   119.51  3.000
 X6W  CAC   CAE  CAG   120.40  3.000
 X6W  HAC   CAC  CAD   120.31  3.000
 X6W  HAC   CAC  CAE   120.35  3.000
 X6W  CAD   CAC  CAE   119.35  3.000
 X6W  HAD   CAD  CAF   119.54  3.000
 X6W  HAD   CAD  CAC   120.17  3.000
 X6W  CAF   CAD  CAC   120.30  3.000
 X6W  HAF   CAF  CAD   118.98  3.000
 X6W  HAF   CAF  CAL   120.18  3.000
 X6W  CAD   CAF  CAL   120.83  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
 X6W  CONST_01  CAN   CAH  CAM  NAO    0.00   0.0  0
 X6W  CONST_02  CAH   CAN  NAJ  NAO    0.00   0.0  0
 X6W  CONST_03  CAL   CAN  NAJ  NAO  180.00   0.0  0
 X6W  CONST_04  CAN   NAJ  NAO  CAM    0.00   0.0  0
 X6W  CONST_05  NAJ   CAN  CAH  CAM    0.00   0.0  0
 X6W  CONST_06  CAL   CAN  CAH  CAM  180.00   0.0  0
 X6W  CONST_07  CAH   CAM  NAO  NAJ    0.00   0.0  0
 X6W  CONST_08  CAG   CAL  CAN  NAJ    0.00   0.0  0
 X6W  CONST_09  CAF   CAL  CAN  NAJ  180.00   0.0  0
 X6W  CONST_10  CAE   CAG  CAL  CAN  180.00   0.0  0
 X6W  CONST_11  CAD   CAF  CAL  CAN  180.00   0.0  0
 X6W  CONST_12  CAG   CAL  CAN  CAH  180.00   0.0  0
 X6W  CONST_13  CAF   CAL  CAN  CAH    0.00   0.0  0
 X6W  CONST_14  CAC   CAE  CAG  CAL    0.00   0.0  0
 X6W  CONST_15  CAC   CAD  CAF  CAL    0.00   0.0  0
 X6W  CONST_16  CAD   CAF  CAL  CAG    0.00   0.0  0
 X6W  CONST_17  CAD   CAC  CAE  CAG    0.00   0.0  0
 X6W  CONST_18  CAF   CAL  CAG  CAE    0.00   0.0  0
 X6W  CONST_19  CAF   CAD  CAC  CAE    0.00   0.0  0
 X6W  CONST_20  CAH   CAM  NAO  CAB  180.00   0.0  0
 X6W  CONST_21  CAN   NAJ  NAO  CAB  180.00   0.0  0
 X6W  CONST_22  NAJ   NAO  CAM  CAI  180.00   0.0  0
 X6W  CONST_23  CAN   CAH  CAM  CAI  180.00   0.0  0
 X6W  CONST_24  HAH   CAH  CAM  NAO  180.00   0.0  0
 X6W  CONST_25  HAG   CAG  CAL  CAN    0.00   0.0  0
 X6W  CONST_26  HAF   CAF  CAL  CAN    0.00   0.0  0
 X6W  CONST_27  HAE   CAE  CAG  CAL  180.00   0.0  0
 X6W  CONST_28  HAD   CAD  CAF  CAL  180.00   0.0  0
 X6W  CONST_29  HAC   CAC  CAE  CAG  180.00   0.0  0
 X6W  Var_01    NAK   CAI  CAM  NAO  -63.07  30.0  2
 X6W  Var_02    HAB1  CAB  NAO  CAM   91.19  30.0  2
 X6W  Var_03    CAA   NAK  CAI  CAM  176.72  30.0  3
 X6W  Var_04    HAA1  CAA  NAK  CAI  -64.63  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
 X6W  plan-1  CAB  0.020
 X6W  plan-1  NAO  0.020
 X6W  plan-1  CAM  0.020
 X6W  plan-1  CAI  0.020
 X6W  plan-1  NAJ  0.020
 X6W  plan-1  CAN  0.020
 X6W  plan-1  CAH  0.020
 X6W  plan-1  CAL  0.020
 X6W  plan-1  HAH  0.020
 X6W  plan-2  CAN  0.020
 X6W  plan-2  CAL  0.020
 X6W  plan-2  CAG  0.020
 X6W  plan-2  CAE  0.020
 X6W  plan-2  CAC  0.020
 X6W  plan-2  CAD  0.020
 X6W  plan-2  CAF  0.020
 X6W  plan-2  HAG  0.020
 X6W  plan-2  HAF  0.020
 X6W  plan-2  HAE  0.020
 X6W  plan-2  HAC  0.020
 X6W  plan-2  HAD  0.020

