# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon May 11 21:41:14 2020
#   Inital geometry file: a 61 line input string
#   Ligand name: 2-(1,3,5-trimethyl-1H-pyrazol-4-yl)ethanol
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Cn1nc(C)c(CCO)c1C
#
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
 KP6  KP6  2-(1,3,5-trimethyl-1H-pyrazol-4-yl)ethanol  ligand  25  11  .  2022-07-25  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_KP6
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
 KP6  O11  O  OH1   0  -0.673  -3.7985   0.5342   0.1883
 KP6  C10  C  CH2   0  -0.131  -2.4482   0.3549   0.5549
 KP6  C09  C  CH2   0  -0.562  -1.6158   0.1562  -0.7035
 KP6  C08  C  CR5   0  -0.218  -0.1786  -0.0761  -0.3738
 KP6  C06  C  CR5   0   0.405   0.8180   0.8674  -0.2136
 KP6  C07  C  CH3   0  -0.749   0.7784   2.3470  -0.3480
 KP6  N04  N  NR5   0  -0.322   1.9364   0.1869   0.1130
 KP6  C05  C  CH3   0  -0.521   3.2220   0.7389   0.4585
 KP6  N03  N  N     0  -0.320   1.7292  -1.1295   0.1901
 KP6  C02  C  CR5   0   0.245   0.4541  -1.3074  -0.1042
 KP6  C01  C  CH3   0  -0.745  -0.1537  -2.6680  -0.1404
 KP6  H1   H  HOH1  0   0.453  -4.3073   0.7010   0.9865
 KP6  H2   H  HCH2  0   0.193  -2.0591   1.2226   1.1033
 KP6  H3   H  HCH2  0   0.192  -2.3203  -0.5166   1.2115
 KP6  H4   H  HCH2  0   0.240  -2.0123  -0.6937  -1.2665
 KP6  H5   H  HCH2  0   0.241  -1.7247   1.0322  -1.3493
 KP6  H6   H  HCH3  0   0.257   1.0324   2.8488   0.5872
 KP6  H7   H  HCH3  0   0.255   1.4712   2.7076  -1.1105
 KP6  H8   H  HCH3  0   0.261  -0.2208   2.6693  -0.6348
 KP6  H9   H  HCH3  0   0.251   3.2409   1.0922   1.4902
 KP6  H10  H  HCH3  0   0.265   3.9765  -0.0328   0.3366
 KP6  H11  H  HCH3  0   0.252   3.4691   1.5702  -0.1983
 KP6  H12  H  HCH3  0   0.242  -0.5375  -2.9082  -1.1337
 KP6  H13  H  HCH3  0   0.246   0.5798  -3.4276   0.1262
 KP6  H14  H  HCH3  0   0.241  -0.9914  -2.7509   0.5542

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
 KP6  C05  N04  single    1.441  0.020  1.441
 KP6  C07  C06  single    1.486  0.020  1.486
 KP6  N04  C06  aromatic  1.349  0.020  1.349
 KP6  N04  N03  aromatic  1.335  0.020  1.335
 KP6  C06  C08  aromatic  1.382  0.020  1.382
 KP6  N03  C02  aromatic  1.321  0.020  1.321
 KP6  C10  O11  single    1.411  0.020  1.411
 KP6  C10  C09  single    1.522  0.020  1.522
 KP6  C08  C09  single    1.493  0.020  1.493
 KP6  C08  C02  aromatic  1.410  0.020  1.410
 KP6  C02  C01  single    1.491  0.020  1.491
 KP6  O11  H1   single    0.850  0.020  0.980
 KP6  C10  H2   single    0.970  0.020  1.090
 KP6  C10  H3   single    0.970  0.020  1.090
 KP6  C09  H4   single    0.970  0.020  1.090
 KP6  C09  H5   single    0.970  0.020  1.090
 KP6  C07  H6   single    0.970  0.020  1.090
 KP6  C07  H7   single    0.970  0.020  1.090
 KP6  C07  H8   single    0.970  0.020  1.090
 KP6  C05  H9   single    0.970  0.020  1.090
 KP6  C05  H10  single    0.970  0.020  1.090
 KP6  C05  H11  single    0.970  0.020  1.090
 KP6  C01  H12  single    0.970  0.020  1.090
 KP6  C01  H13  single    0.970  0.020  1.090
 KP6  C01  H14  single    0.970  0.020  1.090

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
 KP6  H1   O11  C10  108.23  3.000
 KP6  H3   C10  H2   106.69  3.000
 KP6  H3   C10  C09  109.08  3.000
 KP6  H2   C10  C09  108.81  3.000
 KP6  H3   C10  O11  111.57  3.000
 KP6  H2   C10  O11  111.64  3.000
 KP6  C09  C10  O11  108.98  3.000
 KP6  H5   C09  H4   106.40  3.000
 KP6  H5   C09  C08  110.54  3.000
 KP6  H4   C09  C08  109.98  3.000
 KP6  H5   C09  C10  109.22  3.000
 KP6  H4   C09  C10  109.20  3.000
 KP6  C08  C09  C10  111.36  3.000
 KP6  C02  C08  C06  104.50  3.000
 KP6  C02  C08  C09  127.59  3.000
 KP6  C06  C08  C09  127.87  3.000
 KP6  N04  C06  C07  123.10  3.000
 KP6  N04  C06  C08  106.36  3.000
 KP6  C07  C06  C08  130.54  3.000
 KP6  H8   C07  H7   107.51  3.000
 KP6  H8   C07  H6   107.66  3.000
 KP6  H7   C07  H6   107.39  3.000
 KP6  H8   C07  C06  110.07  3.000
 KP6  H7   C07  C06  112.03  3.000
 KP6  H6   C07  C06  111.97  3.000
 KP6  N03  N04  C05  120.16  3.000
 KP6  N03  N04  C06  112.50  3.000
 KP6  C05  N04  C06  127.18  3.000
 KP6  H11  C05  H10  108.51  3.000
 KP6  H11  C05  H9   108.64  3.000
 KP6  H10  C05  H9   108.93  3.000
 KP6  H11  C05  N04  110.52  3.000
 KP6  H10  C05  N04  108.70  3.000
 KP6  H9   C05  N04  111.49  3.000
 KP6  C02  N03  N04  105.65  3.000
 KP6  C01  C02  N03  121.47  3.000
 KP6  C01  C02  C08  127.54  3.000
 KP6  N03  C02  C08  110.99  3.000
 KP6  H14  C01  H13  107.95  3.000
 KP6  H14  C01  H12  107.02  3.000
 KP6  H13  C01  H12  107.82  3.000
 KP6  H14  C01  C02  111.52  3.000
 KP6  H13  C01  C02  110.86  3.000
 KP6  H12  C01  C02  111.49  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
 KP6  CONST_01  N03  N04  C06  C08     0.00   0.0  0
 KP6  CONST_02  N04  N03  C02  C08     0.00   0.0  0
 KP6  CONST_03  C02  N03  N04  C06     0.00   0.0  0
 KP6  CONST_04  N03  C02  C08  C06     0.00   0.0  0
 KP6  CONST_05  C02  C08  C06  N04     0.00   0.0  0
 KP6  CONST_06  N04  C06  C08  C09   180.00   0.0  0
 KP6  CONST_07  N03  C02  C08  C09   180.00   0.0  0
 KP6  CONST_08  C05  N04  C06  C08   180.00   0.0  0
 KP6  CONST_09  C01  C02  C08  C06   180.00   0.0  0
 KP6  CONST_10  N03  N04  C06  C07   180.00   0.0  0
 KP6  CONST_11  C02  C08  C06  C07   180.00   0.0  0
 KP6  CONST_12  C01  C02  N03  N04   180.00   0.0  0
 KP6  CONST_13  C02  N03  N04  C05   180.00   0.0  0
 KP6  Var_01    C06  C08  C09  C10   -88.90  30.0  2
 KP6  Var_02    H6   C07  C06  C08   118.67  30.0  2
 KP6  Var_03    H12  C01  C02  C08    60.55  30.0  2
 KP6  Var_04    H9   C05  N04  C06    79.00  30.0  2
 KP6  Var_05    C08  C09  C10  O11  -178.46  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
 KP6  plan-1  C09  0.020
 KP6  plan-1  C08  0.020
 KP6  plan-1  C06  0.020
 KP6  plan-1  C07  0.020
 KP6  plan-1  N04  0.020
 KP6  plan-1  C05  0.020
 KP6  plan-1  N03  0.020
 KP6  plan-1  C02  0.020
 KP6  plan-1  C01  0.020

