# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Jul 23 04:26:38 2021
#   Inital geometry file: a 78 line input string
#   Ligand name: N-(1-ethyl-1H-pyrazol-4-yl)cyclopentanecarboxamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCn1cc(NC(=O)C2CCCC2)cn1
#
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
 UWY  UWY  N-(1-ethyl-1H-pyrazol-4-yl)cyclopentanecarboxamide  ligand  32  15  .  2022-03-23  2022-03-23
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_UWY
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
 UWY  N1   N  NH1   0  -0.726  -16.8679  17.0077  25.9023
 UWY  C4   C  C     0   0.560  -16.3042  17.6959  26.9189
 UWY  C5   C  CH1   0  -0.413  -15.5918  18.9655  26.5189
 UWY  C6   C  CH2   0  -0.422  -14.1301  19.0067  26.9700
 UWY  C7   C  CH2   0  -0.455  -13.7543  20.4868  26.8464
 UWY  C8   C  CH2   0  -0.449  -15.0691  21.2720  27.0604
 UWY  C10  C  CR15  0  -0.111  -18.1846  15.1297  24.9557
 UWY  N    N  NR5   0  -0.262  -18.5812  13.9992  26.6874
 UWY  C    C  CH3   0  -0.658  -20.6597  13.2155  27.7604
 UWY  O    O  O     0  -0.484  -16.3701  17.3177  28.0793
 UWY  C1   C  CH2   0  -0.296  -19.1859  12.9616  27.4980
 UWY  C2   C  CR15  0   0.023  -17.8680  15.0545  27.1353
 UWY  C3   C  CR5   0   0.063  -17.5835  15.8209  26.0226
 UWY  C9   C  CH2   0  -0.428  -16.1772  20.2147  27.1882
 UWY  N2   N  N     0  -0.272  -18.7862  14.0336  25.3818
 UWY  H1   H  HNH1  0   0.412  -16.7709  17.3778  24.9702
 UWY  H2   H  HCH1  0   0.257  -15.6307  19.0943  25.4318
 UWY  H3   H  HCH2  0   0.228  -14.0653  18.6805  28.0109
 UWY  H4   H  HCH2  0   0.242  -13.4859  18.3530  26.3802
 UWY  H5   H  HCH2  0   0.229  -13.3521  20.6881  25.8520
 UWY  H6   H  HCH2  0   0.234  -12.9800  20.7672  27.5611
 UWY  H7   H  HCH2  0   0.233  -15.0291  21.9045  27.9473
 UWY  H8   H  HCH2  0   0.230  -15.2602  21.9344  26.2151
 UWY  H9   H  HCR5  0   0.268  -18.1863  15.3950  23.9085
 UWY  H10  H  HCH3  0   0.239  -21.0661  12.4194  28.3837
 UWY  H11  H  HCH3  0   0.233  -20.8084  14.1614  28.2812
 UWY  H12  H  HCH3  0   0.235  -21.2278  13.2390  26.8311
 UWY  H13  H  HCH2  0   0.261  -19.0394  12.0102  26.9878
 UWY  H14  H  HCH2  0   0.257  -18.6300  12.9183  28.4334
 UWY  H15  H  HCR5  0   0.294  -17.6237  15.1704  28.1755
 UWY  H16  H  HCH2  0   0.244  -17.1200  20.5274  26.7377
 UWY  H17  H  HCH2  0   0.230  -16.3732  19.9965  28.2404

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
 UWY  C10  N2   aromatic  1.321  0.020  1.321
 UWY  C10  C3   aromatic  1.406  0.020  1.406
 UWY  N2   N    aromatic  1.322  0.020  1.322
 UWY  N1   C3   single    1.391  0.020  1.391
 UWY  N1   C4   single    1.351  0.020  1.351
 UWY  C3   C2   aromatic  1.381  0.020  1.381
 UWY  C5   C4   single    1.510  0.020  1.510
 UWY  C5   C9   single    1.533  0.020  1.533
 UWY  C5   C6   single    1.530  0.020  1.530
 UWY  N    C2   aromatic  1.350  0.020  1.350
 UWY  N    C1   single    1.449  0.020  1.449
 UWY  C7   C8   single    1.546  0.020  1.546
 UWY  C7   C6   single    1.532  0.020  1.532
 UWY  C8   C9   single    1.537  0.020  1.537
 UWY  C4   O    double    1.222  0.020  1.222
 UWY  C1   C    single    1.518  0.020  1.518
 UWY  N1   H1   single    0.860  0.020  1.020
 UWY  C5   H2   single    0.970  0.020  1.090
 UWY  C6   H3   single    0.970  0.020  1.090
 UWY  C6   H4   single    0.970  0.020  1.090
 UWY  C7   H5   single    0.970  0.020  1.090
 UWY  C7   H6   single    0.970  0.020  1.090
 UWY  C8   H7   single    0.970  0.020  1.090
 UWY  C8   H8   single    0.970  0.020  1.090
 UWY  C10  H9   single    0.930  0.020  1.080
 UWY  C    H10  single    0.970  0.020  1.090
 UWY  C    H11  single    0.970  0.020  1.090
 UWY  C    H12  single    0.970  0.020  1.090
 UWY  C1   H13  single    0.970  0.020  1.090
 UWY  C1   H14  single    0.970  0.020  1.090
 UWY  C2   H15  single    0.930  0.020  1.080
 UWY  C9   H16  single    0.970  0.020  1.090
 UWY  C9   H17  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
 UWY  H1   N1   C3   116.29  3.000
 UWY  H1   N1   C4   117.96  3.000
 UWY  C3   N1   C4   125.75  3.000
 UWY  O    C4   C5   122.49  3.000
 UWY  O    C4   N1   122.30  3.000
 UWY  C5   C4   N1   115.21  3.000
 UWY  H2   C5   C9   108.89  3.000
 UWY  H2   C5   C6   108.86  3.000
 UWY  C9   C5   C6   102.36  3.000
 UWY  H2   C5   C4   110.19  3.000
 UWY  C6   C5   C4   113.28  3.000
 UWY  C9   C5   C4   112.91  3.000
 UWY  H4   C6   H3   107.52  3.000
 UWY  H4   C6   C7   112.98  3.000
 UWY  H3   C6   C7   110.53  3.000
 UWY  H4   C6   C5   112.87  3.000
 UWY  H3   C6   C5   109.23  3.000
 UWY  C7   C6   C5   103.68  3.000
 UWY  H6   C7   H5   106.74  3.000
 UWY  H6   C7   C8   112.49  3.000
 UWY  H5   C7   C8   110.23  3.000
 UWY  H6   C7   C6   111.70  3.000
 UWY  H5   C7   C6   110.01  3.000
 UWY  C8   C7   C6   105.71  3.000
 UWY  H8   C8   H7   106.53  3.000
 UWY  H8   C8   C9   110.85  3.000
 UWY  H7   C8   C9   110.98  3.000
 UWY  H8   C8   C7   110.49  3.000
 UWY  H7   C8   C7   112.09  3.000
 UWY  C9   C8   C7   105.98  3.000
 UWY  H9   C10  N2   121.05  3.000
 UWY  H9   C10  C3   127.98  3.000
 UWY  N2   C10  C3   110.96  3.000
 UWY  N2   N    C2   112.90  3.000
 UWY  C2   N    C1   126.49  3.000
 UWY  N2   N    C1   120.42  3.000
 UWY  H12  C    H11  108.52  3.000
 UWY  H12  C    H10  108.01  3.000
 UWY  H11  C    H10  108.05  3.000
 UWY  H12  C    C1   111.24  3.000
 UWY  H11  C    C1   111.11  3.000
 UWY  H10  C    C1   109.80  3.000
 UWY  H14  C1   H13  107.39  3.000
 UWY  H14  C1   C    110.71  3.000
 UWY  H13  C1   C    110.95  3.000
 UWY  H14  C1   N    107.21  3.000
 UWY  H13  C1   N    107.90  3.000
 UWY  C    C1   N    112.46  3.000
 UWY  H15  C2   C3   132.32  3.000
 UWY  H15  C2   N    121.69  3.000
 UWY  C3   C2   N    105.99  3.000
 UWY  C2   C3   C10  104.51  3.000
 UWY  C2   C3   N1   130.49  3.000
 UWY  C10  C3   N1   125.00  3.000
 UWY  H17  C9   H16  107.46  3.000
 UWY  H17  C9   C8   110.30  3.000
 UWY  H16  C9   C8   113.06  3.000
 UWY  H17  C9   C5   109.04  3.000
 UWY  H16  C9   C5   112.54  3.000
 UWY  C8   C9   C5   104.41  3.000
 UWY  N    N2   C10  105.64  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
 UWY  CONST_01  C2   N    N2  C10     0.00   0.0  0
 UWY  CONST_02  N    C2   C3  C10     0.00   0.0  0
 UWY  CONST_03  C3   C10  N2  N       0.00   0.0  0
 UWY  CONST_04  N2   C10  C3  C2      0.00   0.0  0
 UWY  CONST_05  N2   N    C2  C3      0.00   0.0  0
 UWY  CONST_06  N2   C10  C3  N1    180.00   0.0  0
 UWY  CONST_07  N    C2   C3  N1    180.00   0.0  0
 UWY  CONST_08  C1   N    N2  C10   180.00   0.0  0
 UWY  CONST_09  C3   C2   N   C1    180.00   0.0  0
 UWY  CONST_10  H15  C2   C3  C10   180.00   0.0  0
 UWY  CONST_11  H9   C10  N2  N     180.00   0.0  0
 UWY  CONST_12  C3   N1   C4  C5    180.00   0.0  0
 UWY  CONST_13  C10  C3   N1  C4    180.00   0.0  0
 UWY  CONST_14  C2   C3   N1  C4      0.00   0.0  0
 UWY  CONST_15  H1   N1   C3  C10     0.00   0.0  0
 UWY  CONST_16  C3   N1   C4  O       0.00   0.0  0
 UWY  Var_01    C7   C8   C9  C5    -21.35  30.0  1
 UWY  Var_02    C8   C7   C6  C5     28.52  30.0  1
 UWY  Var_03    C9   C8   C7  C6     -4.41  30.0  1
 UWY  Var_04    N2   N    C1  C     -77.12  30.0  2
 UWY  Var_05    H10  C    C1  N    -179.18  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
 UWY  chir_01  C5  C4  C9  C6  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
 UWY  plan-1  N1   0.020
 UWY  plan-1  C10  0.020
 UWY  plan-1  N    0.020
 UWY  plan-1  C1   0.020
 UWY  plan-1  C2   0.020
 UWY  plan-1  C3   0.020
 UWY  plan-1  N2   0.020
 UWY  plan-1  H9   0.020
 UWY  plan-1  H15  0.020
 UWY  plan-2  N1   0.020
 UWY  plan-2  C4   0.020
 UWY  plan-2  C5   0.020
 UWY  plan-2  O    0.020
 UWY  plan-2  C3   0.020
 UWY  plan-2  H1   0.020

