# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun May 10 05:32:41 2020
#   Inital geometry file: a 71 line input string
#   Ligand name: 2-(3,5-dimethyl-1H-pyrazol-4-yl)aniline
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Cc1[nH]nc(C)c1c2ccccc2N
#
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
 K31  K31  2-(3,5-dimethyl-1H-pyrazol-4-yl)aniline  ligand  27  14  .  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_K31
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
 K31  N1   N  NR15  0  -0.485  -2.8626   0.6814  -0.1059
 K31  C4   C  CR5   0  -0.228  -0.7731   0.0837  -0.1198
 K31  C5   C  CR6   0  -0.028   0.6953   0.0683  -0.2030
 K31  C6   C  CR16  0  -0.305   1.3354   0.2881  -1.4202
 K31  C7   C  CR16  0  -0.281   2.7177   0.2638  -1.5371
 K31  C8   C  CR16  0  -0.262   3.4783   0.0018  -0.4046
 K31  C10  C  CR6   0   0.258   1.4745  -0.1702   0.9464
 K31  N    N  N     0  -0.296  -2.8990  -0.6387   0.0723
 K31  C1   C  CR5   0   0.239  -1.6373  -1.0234   0.0675
 K31  C2   C  CR5   0   0.397  -1.6170   1.1729  -0.2266
 K31  C3   C  CH3   0  -0.737  -1.3282   2.6179  -0.4180
 K31  C9   C  CR16  0  -0.325   2.8688  -0.2160   0.8195
 K31  N2   N  NH2   0  -0.864   0.8907  -0.2986   2.1864
 K31  H1   H  HNR5  0   0.412  -3.7243   1.2025  -0.1386
 K31  H2   H  HCR6  0   0.240   0.7249   0.4763  -2.2955
 K31  H3   H  HCR6  0   0.243   3.1913   0.4369  -2.4942
 K31  H4   H  HCR6  0   0.249   4.5588  -0.0345  -0.4703
 K31  H5   H  HCH3  0   0.245  -0.7540  -2.8235  -0.6845
 K31  H6   H  HCH3  0   0.236  -0.5666  -2.6075   1.0462
 K31  H7   H  HCH3  0   0.248  -2.1336  -3.0762   0.3832
 K31  H8   H  HCH3  0   0.258  -1.6046   3.2016   0.4614
 K31  H9   H  HCH3  0   0.254  -0.2660   2.7668  -0.5994
 K31  H10  H  HCH3  0   0.257  -1.8747   3.0261  -1.2687
 K31  H11  H  HCR6  0   0.252   3.4742  -0.4076   1.6980
 K31  H12  H  HNH2  0   0.384  -0.0960  -0.4953   2.2068
 K31  H13  H  HNH2  0   0.379   1.4085  -0.8212   2.8735
 K31  C    C  CH3   0  -0.741  -1.2549  -2.4563   0.2128

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
 K31  N1   N    aromatic  1.333  0.020  1.333
 K31  N1   C2   aromatic  1.344  0.020  1.344
 K31  N    C1   aromatic  1.319  0.020  1.319
 K31  C3   C2   single    1.486  0.020  1.486
 K31  C2   C4   aromatic  1.382  0.020  1.382
 K31  C1   C4   aromatic  1.417  0.020  1.417
 K31  C1   C    single    1.490  0.020  1.490
 K31  C4   C5   single    1.471  0.020  1.471
 K31  C5   C6   aromatic  1.393  0.020  1.393
 K31  C5   C10  aromatic  1.409  0.020  1.409
 K31  N2   C10  single    1.377  0.020  1.377
 K31  C6   C7   aromatic  1.387  0.020  1.387
 K31  C10  C9   aromatic  1.401  0.020  1.401
 K31  C7   C8   aromatic  1.389  0.020  1.389
 K31  C9   C8   aromatic  1.385  0.020  1.385
 K31  N1   H1   single    0.860  0.020  1.020
 K31  C6   H2   single    0.930  0.020  1.080
 K31  C7   H3   single    0.930  0.020  1.080
 K31  C8   H4   single    0.930  0.020  1.080
 K31  C    H5   single    0.970  0.020  1.090
 K31  C    H6   single    0.970  0.020  1.090
 K31  C    H7   single    0.970  0.020  1.090
 K31  C3   H8   single    0.970  0.020  1.090
 K31  C3   H9   single    0.970  0.020  1.090
 K31  C3   H10  single    0.970  0.020  1.090
 K31  C9   H11  single    0.930  0.020  1.080
 K31  N2   H12  single    0.890  0.020  1.040
 K31  N2   H13  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
 K31  H1   N1   C2   126.90  3.000
 K31  H1   N1   N    119.56  3.000
 K31  C2   N1   N    113.55  3.000
 K31  C2   C4   C1   104.69  3.000
 K31  C1   C4   C5   127.46  3.000
 K31  C2   C4   C5   127.84  3.000
 K31  C10  C5   C6   119.05  3.000
 K31  C10  C5   C4   120.51  3.000
 K31  C6   C5   C4   120.44  3.000
 K31  H2   C6   C7   119.75  3.000
 K31  H2   C6   C5   118.32  3.000
 K31  C7   C6   C5   121.92  3.000
 K31  H3   C7   C8   120.78  3.000
 K31  H3   C7   C6   120.53  3.000
 K31  C8   C7   C6   118.69  3.000
 K31  H4   C8   C9   119.18  3.000
 K31  H4   C8   C7   120.20  3.000
 K31  C9   C8   C7   120.62  3.000
 K31  N2   C10  C9   120.05  3.000
 K31  C9   C10  C5   118.82  3.000
 K31  N2   C10  C5   121.07  3.000
 K31  C1   N    N1   105.20  3.000
 K31  C    C1   N    121.70  3.000
 K31  C    C1   C4   127.43  3.000
 K31  N    C1   C4   110.85  3.000
 K31  C3   C2   C4   131.13  3.000
 K31  C4   C2   N1   105.70  3.000
 K31  C3   C2   N1   123.17  3.000
 K31  H10  C3   H9   107.94  3.000
 K31  H10  C3   H8   107.55  3.000
 K31  H9   C3   H8   107.97  3.000
 K31  H10  C3   C2   111.54  3.000
 K31  H9   C3   C2   110.14  3.000
 K31  H8   C3   C2   111.54  3.000
 K31  H11  C9   C10  119.23  3.000
 K31  H11  C9   C8   119.89  3.000
 K31  C10  C9   C8   120.87  3.000
 K31  H13  N2   H12  112.90  3.000
 K31  H13  N2   C10  116.43  3.000
 K31  H12  N2   C10  116.89  3.000
 K31  H7   C    H6   108.09  3.000
 K31  H7   C    H5   107.91  3.000
 K31  H6   C    H5   106.97  3.000
 K31  H7   C    C1   110.83  3.000
 K31  H6   C    C1   111.68  3.000
 K31  H5   C    C1   111.17  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
 K31  CONST_01  C4   C1   N    N1    0.00   0.0  0
 K31  CONST_02  C1   C4   C2   N1    0.00   0.0  0
 K31  CONST_03  C5   C4   C2   N1  180.00   0.0  0
 K31  CONST_04  N    N1   C2   C4    0.00   0.0  0
 K31  CONST_05  C7   C6   C5   C4  180.00   0.0  0
 K31  CONST_06  C9   C10  C5   C4  180.00   0.0  0
 K31  CONST_07  N    C1   C4   C5  180.00   0.0  0
 K31  CONST_08  C8   C7   C6   C5    0.00   0.0  0
 K31  CONST_09  C8   C9   C10  C5    0.00   0.0  0
 K31  CONST_12  C9   C10  C5   C6    0.00   0.0  0
 K31  CONST_13  C9   C8   C7   C6    0.00   0.0  0
 K31  CONST_14  C10  C5   C6   C7    0.00   0.0  0
 K31  CONST_15  C10  C9   C8   C7    0.00   0.0  0
 K31  CONST_18  C2   C4   C1   N     0.00   0.0  0
 K31  CONST_19  C2   N1   N    C1    0.00   0.0  0
 K31  CONST_20  C    C1   N    N1  180.00   0.0  0
 K31  CONST_21  N2   C10  C5   C4    0.00   0.0  0
 K31  CONST_22  C3   C2   C4   C5    0.00   0.0  0
 K31  CONST_23  C    C1   C4   C5    0.00   0.0  0
 K31  CONST_24  N2   C10  C5   C6  180.00   0.0  0
 K31  CONST_25  N2   C10  C9   C8  180.00   0.0  0
 K31  CONST_26  C3   C2   N1   N   180.00   0.0  0
 K31  CONST_27  C2   C4   C1   C   180.00   0.0  0
 K31  CONST_28  C3   C2   C4   C1  180.00   0.0  0
 K31  CONST_29  H1   N1   C2   C4  180.00   0.0  0
 K31  CONST_30  H2   C6   C5   C4    0.00   0.0  0
 K31  CONST_31  H3   C7   C6   C5  180.00   0.0  0
 K31  CONST_32  H11  C9   C10  C5  180.00   0.0  0
 K31  CONST_33  H4   C8   C7   C6  180.00   0.0  0
 K31  Var_01    H8   C3   C2   N1   66.35  30.0  2
 K31  Var_02    H5   C    C1   C4  -62.21  30.0  2

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
 K31  plan-1  N1   0.020
 K31  plan-1  C4   0.020
 K31  plan-1  C5   0.020
 K31  plan-1  N    0.020
 K31  plan-1  C1   0.020
 K31  plan-1  C2   0.020
 K31  plan-1  C3   0.020
 K31  plan-1  H1   0.020
 K31  plan-1  C    0.020
 K31  plan-2  C4   0.020
 K31  plan-2  C5   0.020
 K31  plan-2  C6   0.020
 K31  plan-2  C7   0.020
 K31  plan-2  C8   0.020
 K31  plan-2  C10  0.020
 K31  plan-2  C9   0.020
 K31  plan-2  N2   0.020
 K31  plan-2  H2   0.020
 K31  plan-2  H3   0.020
 K31  plan-2  H4   0.020
 K31  plan-2  H11  0.020
 K31  plan-3  C10  0.020
 K31  plan-3  N2   0.020
 K31  plan-3  H12  0.020
 K31  plan-3  H13  0.020

