# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Apr  1 09:41:21 2020
#   Inital geometry file: a 71 line input string
#   Ligand name: 1-{4-[(4-chloro-1H-pyrazol-1-yl)methyl]phenyl}methanamine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: NCc1ccc(Cn2cc(Cl)cn2)cc1
#
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
 3W1  3W1  1-{4-[(4-chloro-1H-pyrazol-1-yl)methyl]phenyl}methanamine  ligand  27  15  .  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_3W1
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
 3W1  CAH  C   CR15  0   0.113   2.1136   0.3621   0.5087
 3W1  CAL  C   CR5   0  -0.284   3.0631   0.2563  -0.4793
 3W1  CL1  CL  CL    0  -0.144   4.1894   1.4514  -0.9613
 3W1  CAG  C   CR15  0   0.001   2.9226  -1.0373  -0.9983
 3W1  NAK  N   N     0  -0.275   1.9543  -1.6762  -0.3695
 3W1  NAO  N   NR5   0  -0.260   1.4846  -0.8254   0.5358
 3W1  CAJ  C   CH2   0  -0.394   0.3352  -1.1764   1.3464
 3W1  CAN  C   CR6   0   0.096  -0.9536  -0.6456   0.7753
 3W1  CAE  C   CR16  0  -0.268  -1.3663  -1.0025  -0.5054
 3W1  CAC  C   CR16  0  -0.294  -2.5568  -0.5143  -1.0211
 3W1  CAM  C   CR6   0   0.083  -3.3674   0.3406  -0.2771
 3W1  CAI  C   CH2   0  -0.340  -4.6410   0.8939  -0.8643
 3W1  NAA  N   NH2   0  -0.793  -5.6994   0.9857   0.1260
 3W1  CAD  C   CR16  0  -0.273  -2.9553   0.6876   1.0056
 3W1  CAF  C   CR16  0  -0.291  -1.7606   0.2042   1.5223
 3W1  H1   H   HCR5  0   0.311   1.8607   1.1738   1.1709
 3W1  H2   H   HCR5  0   0.280   3.4884  -1.5108  -1.7853
 3W1  H3   H   HCH2  0   0.291   0.3201  -2.2640   1.4113
 3W1  H4   H   HCH2  0   0.286   0.4952  -0.7920   2.3535
 3W1  H5   H   HCR6  0   0.251  -0.7585  -1.6703  -1.1045
 3W1  H6   H   HCR6  0   0.249  -2.8631  -0.8096  -2.0179
 3W1  H7   H   HCH2  0   0.241  -4.4416   1.9040  -1.2348
 3W1  H8   H   HCH2  0   0.215  -4.9067   0.3001  -1.7494
 3W1  H9   H   HNH2  0   0.354  -6.4946   1.4662  -0.2742
 3W1  H10  H   HNH2  0   0.344  -6.0221   0.0561   0.3631
 3W1  H12  H   HCR6  0   0.248  -3.5750   1.3408   1.6057
 3W1  H13  H   HCR6  0   0.252  -1.4566   0.4934   2.5216

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
 3W1  CL1  CAL  single    1.711  0.020  1.711
 3W1  CAG  CAL  aromatic  1.401  0.020  1.401
 3W1  CAG  NAK  aromatic  1.320  0.020  1.320
 3W1  CAL  CAH  aromatic  1.374  0.020  1.374
 3W1  NAK  NAO  aromatic  1.328  0.020  1.328
 3W1  CAH  NAO  aromatic  1.344  0.020  1.344
 3W1  NAO  CAJ  single    1.450  0.020  1.450
 3W1  CAF  CAN  aromatic  1.390  0.020  1.390
 3W1  CAF  CAD  aromatic  1.388  0.020  1.388
 3W1  CAJ  CAN  single    1.506  0.020  1.506
 3W1  CAN  CAE  aromatic  1.392  0.020  1.392
 3W1  CAD  CAM  aromatic  1.391  0.020  1.391
 3W1  CAE  CAC  aromatic  1.386  0.020  1.386
 3W1  CAM  CAC  aromatic  1.393  0.020  1.393
 3W1  CAM  CAI  single    1.508  0.020  1.508
 3W1  NAA  CAI  single    1.452  0.020  1.452
 3W1  CAH  H1   single    0.930  0.020  1.080
 3W1  CAG  H2   single    0.930  0.020  1.080
 3W1  CAJ  H3   single    0.970  0.020  1.090
 3W1  CAJ  H4   single    0.970  0.020  1.090
 3W1  CAE  H5   single    0.930  0.020  1.080
 3W1  CAC  H6   single    0.930  0.020  1.080
 3W1  CAI  H7   single    0.970  0.020  1.090
 3W1  CAI  H8   single    0.970  0.020  1.090
 3W1  NAA  H9   single    0.890  0.020  1.040
 3W1  NAA  H10  single    0.890  0.020  1.040
 3W1  CAD  H12  single    0.930  0.020  1.080
 3W1  CAF  H13  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
 3W1  H1   CAH  NAO  122.91  3.000
 3W1  H1   CAH  CAL  131.44  3.000
 3W1  NAO  CAH  CAL  105.65  3.000
 3W1  CAG  CAL  CL1  127.34  3.000
 3W1  CAG  CAL  CAH  105.55  3.000
 3W1  CL1  CAL  CAH  127.11  3.000
 3W1  H2   CAG  NAK  121.34  3.000
 3W1  H2   CAG  CAL  128.53  3.000
 3W1  NAK  CAG  CAL  110.13  3.000
 3W1  NAO  NAK  CAG  105.91  3.000
 3W1  CAJ  NAO  NAK  120.43  3.000
 3W1  CAJ  NAO  CAH  126.60  3.000
 3W1  NAK  NAO  CAH  112.75  3.000
 3W1  H4   CAJ  H3   107.40  3.000
 3W1  H4   CAJ  CAN  110.59  3.000
 3W1  H3   CAJ  CAN  111.26  3.000
 3W1  H4   CAJ  NAO  108.36  3.000
 3W1  H3   CAJ  NAO  106.61  3.000
 3W1  CAN  CAJ  NAO  112.40  3.000
 3W1  CAF  CAN  CAE  118.63  3.000
 3W1  CAE  CAN  CAJ  120.80  3.000
 3W1  CAF  CAN  CAJ  120.57  3.000
 3W1  H5   CAE  CAC  119.54  3.000
 3W1  H5   CAE  CAN  120.03  3.000
 3W1  CAC  CAE  CAN  120.43  3.000
 3W1  H6   CAC  CAM  119.60  3.000
 3W1  H6   CAC  CAE  119.27  3.000
 3W1  CAM  CAC  CAE  121.13  3.000
 3W1  CAD  CAM  CAI  121.18  3.000
 3W1  CAI  CAM  CAC  120.57  3.000
 3W1  CAD  CAM  CAC  118.23  3.000
 3W1  H8   CAI  H7   105.68  3.000
 3W1  H8   CAI  NAA  114.03  3.000
 3W1  H7   CAI  NAA  107.78  3.000
 3W1  H8   CAI  CAM  108.65  3.000
 3W1  H7   CAI  CAM  108.47  3.000
 3W1  NAA  CAI  CAM  111.91  3.000
 3W1  H10  NAA  H9   106.15  3.000
 3W1  H10  NAA  CAI  109.51  3.000
 3W1  H9   NAA  CAI  109.46  3.000
 3W1  H12  CAD  CAF  119.77  3.000
 3W1  H12  CAD  CAM  119.49  3.000
 3W1  CAF  CAD  CAM  120.74  3.000
 3W1  H13  CAF  CAD  119.44  3.000
 3W1  H13  CAF  CAN  119.73  3.000
 3W1  CAD  CAF  CAN  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
 3W1  CONST_01  NAK  CAG  CAL  CAH     0.00   0.0  0
 3W1  CONST_02  CAG  NAK  NAO  CAH     0.00   0.0  0
 3W1  CONST_03  NAO  NAK  CAG  CAL     0.00   0.0  0
 3W1  CONST_04  NAK  NAO  CAH  CAL     0.00   0.0  0
 3W1  CONST_05  NAO  CAH  CAL  CAG     0.00   0.0  0
 3W1  CONST_06  CAM  CAD  CAF  CAN     0.00   0.0  0
 3W1  CONST_07  CAM  CAC  CAE  CAN     0.00   0.0  0
 3W1  CONST_08  CAD  CAF  CAN  CAE     0.00   0.0  0
 3W1  CONST_09  CAD  CAM  CAC  CAE     0.00   0.0  0
 3W1  CONST_10  CAF  CAN  CAE  CAC     0.00   0.0  0
 3W1  CONST_11  CAF  CAD  CAM  CAC     0.00   0.0  0
 3W1  CONST_12  CAJ  NAO  CAH  CAL   180.00   0.0  0
 3W1  CONST_13  NAK  CAG  CAL  CL1   180.00   0.0  0
 3W1  CONST_14  NAO  CAH  CAL  CL1   180.00   0.0  0
 3W1  CONST_15  CAJ  NAO  NAK  CAG   180.00   0.0  0
 3W1  CONST_16  CAD  CAF  CAN  CAJ   180.00   0.0  0
 3W1  CONST_17  CAC  CAE  CAN  CAJ   180.00   0.0  0
 3W1  CONST_18  CAI  CAM  CAC  CAE   180.00   0.0  0
 3W1  CONST_19  CAF  CAD  CAM  CAI   180.00   0.0  0
 3W1  CONST_20  H2   CAG  CAL  CAH   180.00   0.0  0
 3W1  CONST_21  H1   CAH  CAL  CAG   180.00   0.0  0
 3W1  CONST_22  H12  CAD  CAF  CAN   180.00   0.0  0
 3W1  CONST_23  H6   CAC  CAE  CAN   180.00   0.0  0
 3W1  CONST_24  H13  CAF  CAN  CAE   180.00   0.0  0
 3W1  CONST_25  H5   CAE  CAC  CAM   180.00   0.0  0
 3W1  Var_01    CAN  CAJ  NAO  CAH    78.67  30.0  2
 3W1  Var_02    CAF  CAN  CAJ  NAO  -121.77  30.0  2
 3W1  Var_03    NAA  CAI  CAM  CAC   142.89  30.0  2
 3W1  Var_04    H9   NAA  CAI  CAM   172.93  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
 3W1  plan-1  CAH  0.020
 3W1  plan-1  CAL  0.020
 3W1  plan-1  CL1  0.020
 3W1  plan-1  CAG  0.020
 3W1  plan-1  NAK  0.020
 3W1  plan-1  NAO  0.020
 3W1  plan-1  CAJ  0.020
 3W1  plan-1  H1   0.020
 3W1  plan-1  H2   0.020
 3W1  plan-2  CAJ  0.020
 3W1  plan-2  CAN  0.020
 3W1  plan-2  CAE  0.020
 3W1  plan-2  CAC  0.020
 3W1  plan-2  CAM  0.020
 3W1  plan-2  CAI  0.020
 3W1  plan-2  CAD  0.020
 3W1  plan-2  CAF  0.020
 3W1  plan-2  H5   0.020
 3W1  plan-2  H6   0.020
 3W1  plan-2  H12  0.020
 3W1  plan-2  H13  0.020

