# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed May 13 05:45:14 2020
#   Inital geometry file: a 100 line input string
#   Ligand name: 3-[(5S)-1-acetyl-3-(2-chlorophenyl)-4,5-dihydro-1H-pyrazol-5-yl]phenol
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(=O)N1N=C(C[C@H]1c2cccc(O)c2)c3ccccc3Cl
#
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
 L47  L47  3-[(5S)-1-acetyl-3-(2-chlorophenyl)-4,5-dihydro-1H-pyrazol-5-yl]phenol  ligand  37  22  .  2021-08-12  2021-08-12  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_L47
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
 L47  C1    C   CR16  0  -0.224  -3.7595  -2.7378   0.1022
 L47  C2    C   CR16  0  -0.343  -2.5572  -2.0966   0.3393
 L47  C3    C   CR6   0   0.173  -2.4022  -0.7136   0.1776
 L47  C4    C   CR6   0  -0.111  -3.5357   0.0066  -0.2303
 L47  C5    C   CR16  0  -0.192  -4.7449  -0.6300  -0.4681
 L47  C6    C   CR16  0  -0.269  -4.8604  -2.0011  -0.3062
 L47  C11   C   CR5   0   0.253  -1.0851  -0.1435   0.4540
 L47  N12   N   N     0  -0.218  -0.7727   1.0731   0.2259
 L47  N13   N   NR5   0  -0.338   0.5125   1.2843   0.5904
 L47  C14   C   CR15  0  -0.158   1.2043   0.0779   1.0475
 L47  C15   C   CH2   0  -0.584   0.0443  -0.9348   1.0654
 L47  C18   C   CR6   0   0.188   2.3222  -0.3233   0.1184
 L47  C20   C   C     0   0.516   1.0783   2.5185   0.5397
 L47  C21   C   CH3   0  -0.767   0.2058   3.6291   0.0234
 L47  O25   O   O     0  -0.471   2.2302   2.6737   0.9064
 L47  C26   C   CR16  0  -0.331   2.1424  -0.3093  -1.2608
 L47  C27   C   CR16  0  -0.229   3.1704  -0.7382  -2.0884
 L47  C28   C   CR16  0  -0.351   4.3732  -1.1846  -1.5628
 L47  C29   C   CR6   0   0.375   4.5513  -1.2006  -0.1822
 L47  C30   C   CR16  0  -0.454   3.5242  -0.7658   0.6526
 L47  CL35  CL  CL    0  -0.111  -3.5201   1.7219  -0.4466
 L47  O36   O   OH1   0  -0.633   5.7331  -1.6382   0.2962
 L47  H1    H   HCR6  0   0.269  -3.8332  -3.8083   0.2356
 L47  H2    H   HCR6  0   0.271  -1.7099  -2.6900   0.6543
 L47  H5    H   HCR6  0   0.284  -5.6012  -0.0476  -0.7796
 L47  H6    H   HCR6  0   0.273  -5.8091  -2.4838  -0.4985
 L47  H14   H   HCR5  0   0.291   1.6003   0.2402   2.0509
 L47  H151  H   HCH2  0   0.300  -0.2117  -1.2485   2.0793
 L47  H152  H   HCH2  0   0.290   0.2866  -1.8352   0.5005
 L47  H211  H   HCH3  0   0.265  -0.1497   3.4166  -0.9844
 L47  H212  H   HCH3  0   0.267  -0.6770   3.7587   0.6486
 L47  H213  H   HCH3  0   0.258   0.7744   4.5554   0.0132
 L47  H26   H   HCR6  0   0.248   1.2121   0.0348  -1.6958
 L47  H27   H   HCR6  0   0.258   3.0353  -0.7260  -3.1623
 L47  H28   H   HCR6  0   0.263   5.1719  -1.5166  -2.2144
 L47  H30   H   HCR6  0   0.267   3.6646  -0.7706   1.7289
 L47  H36   H   HOH1  0   0.474   5.7421  -1.5984   1.2589

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
 L47  C1   C2    aromatic  1.383  0.020  1.383
 L47  C1   C6    aromatic  1.386  0.020  1.386
 L47  C1   H1    single    0.930  0.020  1.080
 L47  C2   C3    aromatic  1.401  0.020  1.401
 L47  C2   H2    single    0.930  0.020  1.080
 L47  C3   C4    aromatic  1.404  0.020  1.404
 L47  C3   C11   single    1.462  0.020  1.462
 L47  C4   C5    aromatic  1.387  0.020  1.387
 L47  C4   CL35  single    1.729  0.020  1.729
 L47  C5   C6    aromatic  1.385  0.020  1.385
 L47  C5   H5    single    0.930  0.020  1.080
 L47  C6   H6    single    0.930  0.020  1.080
 L47  C11  N12   double    1.277  0.020  1.277
 L47  C11  C15   single    1.508  0.020  1.508
 L47  N12  N13   single    1.352  0.020  1.352
 L47  N13  C14   single    1.464  0.020  1.464
 L47  N13  C20   single    1.359  0.020  1.359
 L47  C14  C15   single    1.540  0.020  1.540
 L47  C14  C18   single    1.508  0.020  1.508
 L47  C14  H14   single    0.970  0.020  1.090
 L47  C15  H151  single    0.970  0.020  1.090
 L47  C15  H152  single    0.970  0.020  1.090
 L47  C18  C26   aromatic  1.391  0.020  1.391
 L47  C18  C30   aromatic  1.388  0.020  1.388
 L47  C20  C21   single    1.504  0.020  1.504
 L47  C20  O25   double    1.219  0.020  1.219
 L47  C21  H211  single    0.970  0.020  1.090
 L47  C21  H212  single    0.970  0.020  1.090
 L47  C21  H213  single    0.970  0.020  1.090
 L47  C26  C27   aromatic  1.388  0.020  1.388
 L47  C26  H26   single    0.930  0.020  1.080
 L47  C27  C28   aromatic  1.386  0.020  1.386
 L47  C27  H27   single    0.930  0.020  1.080
 L47  C28  C29   aromatic  1.392  0.020  1.392
 L47  C28  H28   single    0.930  0.020  1.080
 L47  C29  C30   aromatic  1.393  0.020  1.393
 L47  C29  O36   single    1.348  0.020  1.348
 L47  C30  H30   single    0.930  0.020  1.080
 L47  O36  H36   single    0.850  0.020  0.980

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
 L47  H1    C1   C6    120.56  3.000
 L47  H1    C1   C2    119.81  3.000
 L47  C6    C1   C2    119.64  3.000
 L47  H2    C2   C3    119.25  3.000
 L47  H2    C2   C1    118.47  3.000
 L47  C3    C2   C1    122.28  3.000
 L47  C11   C3   C4    125.63  3.000
 L47  C11   C3   C2    117.58  3.000
 L47  C4    C3   C2    116.79  3.000
 L47  CL35  C4   C5    116.22  3.000
 L47  CL35  C4   C3    122.56  3.000
 L47  C5    C4   C3    121.22  3.000
 L47  H5    C5   C6    120.04  3.000
 L47  H5    C5   C4    119.50  3.000
 L47  C6    C5   C4    120.46  3.000
 L47  H6    C6   C5    119.60  3.000
 L47  H6    C6   C1    120.78  3.000
 L47  C5    C6   C1    119.62  3.000
 L47  C15   C11  N12   112.90  3.000
 L47  C15   C11  C3    123.14  3.000
 L47  N12   C11  C3    123.95  3.000
 L47  N13   N12  C11   109.46  3.000
 L47  C20   N13  C14   124.30  3.000
 L47  C20   N13  N12   121.83  3.000
 L47  C14   N13  N12   113.87  3.000
 L47  H14   C14  C18   109.70  3.000
 L47  H14   C14  C15   111.14  3.000
 L47  C18   C14  C15   113.00  3.000
 L47  H14   C14  N13   109.64  3.000
 L47  C18   C14  N13   112.17  3.000
 L47  C15   C14  N13   100.93  3.000
 L47  H152  C15  H151  107.22  3.000
 L47  H152  C15  C14   111.69  3.000
 L47  H151  C15  C14   112.11  3.000
 L47  H152  C15  C11   112.93  3.000
 L47  H151  C15  C11   110.59  3.000
 L47  C14   C15  C11   102.37  3.000
 L47  C30   C18  C26   119.79  3.000
 L47  C30   C18  C14   119.33  3.000
 L47  C26   C18  C14   120.82  3.000
 L47  O25   C20  C21   123.89  3.000
 L47  O25   C20  N13   119.87  3.000
 L47  C21   C20  N13   116.24  3.000
 L47  H213  C21  H212  109.14  3.000
 L47  H213  C21  H211  109.16  3.000
 L47  H212  C21  H211  106.83  3.000
 L47  H213  C21  C20   109.22  3.000
 L47  H212  C21  C20   111.16  3.000
 L47  H211  C21  C20   111.28  3.000
 L47  H26   C26  C27   119.67  3.000
 L47  H26   C26  C18   120.83  3.000
 L47  C27   C26  C18   119.50  3.000
 L47  H27   C27  C28   119.21  3.000
 L47  H27   C27  C26   119.71  3.000
 L47  C28   C27  C26   121.07  3.000
 L47  H28   C28  C29   119.93  3.000
 L47  H28   C28  C27   120.69  3.000
 L47  C29   C28  C27   119.38  3.000
 L47  O36   C29  C30   122.35  3.000
 L47  O36   C29  C28   117.89  3.000
 L47  C30   C29  C28   119.76  3.000
 L47  H30   C30  C29   119.83  3.000
 L47  H30   C30  C18   119.68  3.000
 L47  C29   C30  C18   120.49  3.000
 L47  H36   O36  C29   110.45  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
 L47  CONST_01  C4    C3   C2   C1     0.00   0.0  0
 L47  CONST_02  C4    C5   C6   C1     0.00   0.0  0
 L47  CONST_03  C5    C6   C1   C2     0.00   0.0  0
 L47  CONST_04  C5    C4   C3   C2     0.00   0.0  0
 L47  CONST_05  C6    C1   C2   C3     0.00   0.0  0
 L47  CONST_06  C6    C5   C4   C3     0.00   0.0  0
 L47  CONST_07  C28   C27  C26  C18    0.00   0.0  0
 L47  CONST_08  C28   C29  C30  C18    0.00   0.0  0
 L47  CONST_09  C29   C30  C18  C26    0.00   0.0  0
 L47  CONST_10  C29   C28  C27  C26    0.00   0.0  0
 L47  CONST_11  C30   C18  C26  C27    0.00   0.0  0
 L47  CONST_12  C30   C29  C28  C27    0.00   0.0  0
 L47  CONST_13  C11   C3   C2   C1   180.00   0.0  0
 L47  CONST_14  C11   C3   C4   C5   180.00   0.0  0
 L47  CONST_15  C27   C26  C18  C14  180.00   0.0  0
 L47  CONST_16  C29   C30  C18  C14  180.00   0.0  0
 L47  CONST_17  CL35  C4   C3   C2   180.00   0.0  0
 L47  CONST_18  CL35  C4   C5   C6   180.00   0.0  0
 L47  CONST_19  CL35  C4   C3   C11    0.00   0.0  0
 L47  CONST_20  O36   C29  C30  C18  180.00   0.0  0
 L47  CONST_21  O36   C29  C28  C27  180.00   0.0  0
 L47  CONST_22  H5    C5   C6   C1   180.00   0.0  0
 L47  CONST_23  H6    C6   C1   C2   180.00   0.0  0
 L47  CONST_24  H1    C1   C2   C3   180.00   0.0  0
 L47  CONST_25  H2    C2   C3   C4   180.00   0.0  0
 L47  CONST_26  H26   C26  C18  C14    0.00   0.0  0
 L47  CONST_27  H30   C30  C18  C14    0.00   0.0  0
 L47  CONST_28  H27   C27  C26  C18  180.00   0.0  0
 L47  CONST_29  H28   C28  C27  C26  180.00   0.0  0
 L47  CONST_30  C21   C20  N13  N12    0.00   0.0  0
 L47  CONST_31  O25   C20  N13  N12  180.00   0.0  0
 L47  CONST_32  C21   C20  N13  C14  180.00   0.0  0
 L47  CONST_33  O25   C20  N13  C14    0.00   0.0  0
 L47  Var_01    N12   C11  C3   C2   173.05  30.0  2
 L47  Var_02    C14   C15  C11  C3   176.10  30.0  1
 L47  Var_03    C14   N13  N12  C11    3.86  30.0  1
 L47  Var_04    H211  C21  C20  N13  -58.32  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
 L47  chir_01  C14  N13  C15  C18  negativ

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
 L47  plan-1  C1    0.020
 L47  plan-1  C2    0.020
 L47  plan-1  C3    0.020
 L47  plan-1  C4    0.020
 L47  plan-1  C5    0.020
 L47  plan-1  C6    0.020
 L47  plan-1  C11   0.020
 L47  plan-1  CL35  0.020
 L47  plan-1  H1    0.020
 L47  plan-1  H2    0.020
 L47  plan-1  H5    0.020
 L47  plan-1  H6    0.020
 L47  plan-2  C14   0.020
 L47  plan-2  C18   0.020
 L47  plan-2  C26   0.020
 L47  plan-2  C27   0.020
 L47  plan-2  C28   0.020
 L47  plan-2  C29   0.020
 L47  plan-2  C30   0.020
 L47  plan-2  O36   0.020
 L47  plan-2  H26   0.020
 L47  plan-2  H27   0.020
 L47  plan-2  H28   0.020
 L47  plan-2  H30   0.020
 L47  plan-3  N12   0.020
 L47  plan-3  N13   0.020
 L47  plan-3  C14   0.020
 L47  plan-3  C20   0.020
 L47  plan-3  C21   0.020
 L47  plan-3  O25   0.020

