# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon Apr 27 21:07:37 2020
#   Inital geometry file: a 86 line input string
#   Ligand name: 4-chloranyl-2-methyl-5-[[(3~{R})-1-methylpiperidin-3-yl]amino]pyridazin-3-one
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CN1CCC[C@H](C1)NC2=C(Cl)C(=O)N(C)N=C2
#
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
 P2L  P2L  4-chloranyl-2-methyl-5-[[(3~{R})-1-methylpiperidin-3-yl]amino]pyridazin-3-one  ligand  34  17  .  2021-08-19  2021-08-19  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_P2L
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
 P2L  C15  C   CH1   0  -0.096  -1.8048  -0.2067   0.5602
 P2L  C17  C   CH2   0  -0.262  -2.4133   0.4413  -0.6838
 P2L  C22  C   CR6   0   0.493   0.6594  -0.0842   0.2355
 P2L  C01  C   CH3   0  -0.520  -4.2554   1.7100  -1.5230
 P2L  N05  N   NT    0  -0.412  -3.7307   0.9680  -0.3986
 P2L  C06  C   CH2   0  -0.278  -4.6377  -0.0843   0.0212
 P2L  C09  C   CH2   0  -0.445  -4.1286  -0.7635   1.2824
 P2L  C12  C   CH2   0  -0.456  -2.7206  -1.3074   1.0790
 P2L  N20  N   NH1   0  -0.692  -0.4952  -0.7622   0.2791
 P2L  C23  C   CR16  0  -0.164   0.7262   1.3153   0.5543
 P2L  N25  N   N     0  -0.188   1.8227   1.9915   0.5594
 P2L  N26  N   NR6   0  -0.340   2.9617   1.4052   0.2552
 P2L  C27  C   CH3   0  -0.510   4.1527   2.2369   0.2949
 P2L  C31  C   CR6   0   0.593   3.0955   0.0716  -0.1006
 P2L  O32  O   O     0  -0.499   4.1957  -0.3890  -0.3829
 P2L  C33  C   CR6   0  -0.313   1.8685  -0.6572  -0.0953
 P2L  CL1  CL  CL    0  -0.095   1.9643  -2.3254  -0.5136
 P2L  H1   H   HCH1  0   0.252  -1.7093   0.5517   1.3427
 P2L  H2   H   HCH2  0   0.241  -1.7761   1.2610  -1.0279
 P2L  H3   H   HCH2  0   0.194  -2.4318  -0.3085  -1.4965
 P2L  H4   H   HCH3  0   0.193  -4.3785   1.0974  -2.4297
 P2L  H5   H   HCH3  0   0.234  -5.2298   2.1309  -1.2708
 P2L  H6   H   HCH3  0   0.234  -3.5901   2.5386  -1.7708
 P2L  H8   H   HCH2  0   0.238  -5.6206   0.3551   0.2061
 P2L  H9   H   HCH2  0   0.187  -4.7699  -0.8418  -0.7731
 P2L  H10  H   HCH2  0   0.225  -4.1335  -0.0457   2.1073
 P2L  H11  H   HCH2  0   0.241  -4.8047  -1.5741   1.5607
 P2L  H12  H   HCH2  0   0.226  -2.7495  -2.1241   0.3477
 P2L  H13  H   HCH2  0   0.254  -2.3234  -1.7195   2.0088
 P2L  H14  H   HCR6  0   0.296  -0.1612   1.8767   0.8101
 P2L  H15  H   HCH3  0   0.263   3.8530   3.2269   0.6205
 P2L  H16  H   HCH3  0   0.256   4.8817   1.8325   0.9944
 P2L  H17  H   HCH3  0   0.256   4.6126   2.3044  -0.6895
 P2L  H7   H   HNH1  0   0.394  -0.4715  -1.7254  -0.0205

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
 P2L  O32  C31  double  1.226  0.020  1.226
 P2L  CL1  C33  single  1.723  0.020  1.723
 P2L  C31  C33  single  1.427  0.020  1.427
 P2L  C31  N26  single  1.387  0.020  1.387
 P2L  C33  C22  double  1.378  0.020  1.378
 P2L  C27  N26  single  1.453  0.020  1.453
 P2L  N26  N25  single  1.317  0.020  1.317
 P2L  C22  N20  single  1.340  0.020  1.340
 P2L  C22  C23  single  1.437  0.020  1.437
 P2L  N20  C15  single  1.450  0.020  1.450
 P2L  N25  C23  double  1.288  0.020  1.288
 P2L  C12  C15  single  1.523  0.020  1.523
 P2L  C12  C09  single  1.523  0.020  1.523
 P2L  C15  C17  single  1.529  0.020  1.529
 P2L  C09  C06  single  1.520  0.020  1.520
 P2L  C17  N05  single  1.447  0.020  1.447
 P2L  C06  N05  single  1.451  0.020  1.451
 P2L  N05  C01  single  1.446  0.020  1.446
 P2L  C15  H1   single  0.970  0.020  1.090
 P2L  C17  H2   single  0.970  0.020  1.090
 P2L  C17  H3   single  0.970  0.020  1.090
 P2L  C01  H4   single  0.970  0.020  1.090
 P2L  C01  H5   single  0.970  0.020  1.090
 P2L  C01  H6   single  0.970  0.020  1.090
 P2L  C06  H8   single  0.970  0.020  1.090
 P2L  C06  H9   single  0.970  0.020  1.090
 P2L  C09  H10  single  0.970  0.020  1.090
 P2L  C09  H11  single  0.970  0.020  1.090
 P2L  C12  H12  single  0.970  0.020  1.090
 P2L  C12  H13  single  0.970  0.020  1.090
 P2L  C23  H14  single  0.930  0.020  1.080
 P2L  C27  H15  single  0.970  0.020  1.090
 P2L  C27  H16  single  0.970  0.020  1.090
 P2L  C27  H17  single  0.970  0.020  1.090
 P2L  N20  H7   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
 P2L  H1   C15  N20  108.99  3.000
 P2L  H1   C15  C12  108.05  3.000
 P2L  N20  C15  C12  109.40  3.000
 P2L  H1   C15  C17  108.84  3.000
 P2L  C12  C15  C17  110.13  3.000
 P2L  N20  C15  C17  111.35  3.000
 P2L  H3   C17  H2   106.66  3.000
 P2L  H3   C17  N05  112.11  3.000
 P2L  H2   C17  N05  108.64  3.000
 P2L  H3   C17  C15  108.50  3.000
 P2L  H2   C17  C15  109.98  3.000
 P2L  N05  C17  C15  110.87  3.000
 P2L  C33  C22  C23  114.67  3.000
 P2L  C23  C22  N20  121.72  3.000
 P2L  C33  C22  N20  123.60  3.000
 P2L  H6   C01  H5   107.70  3.000
 P2L  H6   C01  H4   107.68  3.000
 P2L  H5   C01  H4   107.77  3.000
 P2L  H6   C01  N05  110.18  3.000
 P2L  H5   C01  N05  110.02  3.000
 P2L  H4   C01  N05  113.29  3.000
 P2L  C06  N05  C01  111.73  3.000
 P2L  C01  N05  C17  111.34  3.000
 P2L  C06  N05  C17  111.22  3.000
 P2L  H9   C06  H8   106.83  3.000
 P2L  H9   C06  C09  109.26  3.000
 P2L  H8   C06  C09  109.91  3.000
 P2L  H9   C06  N05  111.33  3.000
 P2L  H8   C06  N05  108.64  3.000
 P2L  C09  C06  N05  110.77  3.000
 P2L  H11  C09  H10  107.00  3.000
 P2L  H11  C09  C12  109.96  3.000
 P2L  H10  C09  C12  109.84  3.000
 P2L  H11  C09  C06  109.63  3.000
 P2L  H10  C09  C06  109.33  3.000
 P2L  C12  C09  C06  110.99  3.000
 P2L  H13  C12  H12  107.24  3.000
 P2L  H13  C12  C09  110.94  3.000
 P2L  H12  C12  C09  109.31  3.000
 P2L  H13  C12  C15  110.13  3.000
 P2L  H12  C12  C15  109.08  3.000
 P2L  C09  C12  C15  110.08  3.000
 P2L  H7   N20  C22  116.95  3.000
 P2L  H7   N20  C15  116.39  3.000
 P2L  C22  N20  C15  126.21  3.000
 P2L  H14  C23  N25  115.16  3.000
 P2L  H14  C23  C22  121.36  3.000
 P2L  N25  C23  C22  123.48  3.000
 P2L  N26  N25  C23  120.11  3.000
 P2L  C31  N26  C27  118.57  3.000
 P2L  C27  N26  N25  116.61  3.000
 P2L  C31  N26  N25  124.81  3.000
 P2L  H17  C27  H16  108.75  3.000
 P2L  H17  C27  H15  109.37  3.000
 P2L  H16  C27  H15  109.35  3.000
 P2L  H17  C27  N26  110.92  3.000
 P2L  H16  C27  N26  110.72  3.000
 P2L  H15  C27  N26  107.71  3.000
 P2L  C33  C31  O32  125.50  3.000
 P2L  C33  C31  N26  114.03  3.000
 P2L  O32  C31  N26  120.47  3.000
 P2L  CL1  C33  C31  116.48  3.000
 P2L  C31  C33  C22  122.88  3.000
 P2L  CL1  C33  C22  120.65  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
 P2L  CONST_01  C33  C31  N26  N25     0.00   0.0  0
 P2L  CONST_02  O32  C31  N26  N25   180.00   0.0  0
 P2L  CONST_03  C33  C31  N26  C27   180.00   0.0  0
 P2L  CONST_04  O32  C31  N26  C27     0.00   0.0  0
 P2L  Var_01    C06  C09  C12  C15    53.04  30.0  1
 P2L  Var_02    C06  N05  C17  C15   -60.96  30.0  1
 P2L  Var_03    C09  C06  N05  C17    60.26  30.0  1
 P2L  Var_04    C12  C09  C06  N05   -56.28  30.0  1
 P2L  Var_05    C33  C22  N20  C15  -177.04  30.0  2
 P2L  Var_06    H4   C01  N05  C17    61.60  30.0  3
 P2L  Var_07    H15  C27  N26  N25     2.07  30.0  3

loop_
_chem_comp_chir.comp_id
_chem_comp_chir.id
_chem_comp_chir.atom_id_centre
_chem_comp_chir.atom_id_1
_chem_comp_chir.atom_id_2
_chem_comp_chir.atom_id_3
_chem_comp_chir.volume_sign
 P2L  chir_01  C15  N20  C12  C17  positiv

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
 P2L  plan-1  C22  0.020
 P2L  plan-1  N20  0.020
 P2L  plan-1  C23  0.020
 P2L  plan-1  N25  0.020
 P2L  plan-1  N26  0.020
 P2L  plan-1  C27  0.020
 P2L  plan-1  C31  0.020
 P2L  plan-1  O32  0.020
 P2L  plan-1  C33  0.020
 P2L  plan-1  CL1  0.020
 P2L  plan-1  H14  0.020

