# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Jul 21 10:28:00 2021
#   Inital geometry file: a 60 line input string
#   Ligand name: (2,5-dimethylpyrazol-3-yl)methylcarbamic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Cn1nc(C)cc1CNC(O)=O
#
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
 L4Z  L4Z  '(2,5-dimethylpyrazol-3-yl)methylcarbamic acid'  ligand  23  12  .  2022-08-10  2022-11-17
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

data_comp_L4Z
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
 L4Z  C1   C  CR5   0   0.263  13.7423  42.8509  -7.4934
 L4Z  C2   C  CR15  0  -0.557  13.0936  42.4522  -6.3101
 L4Z  C3   C  CR5   0   0.432  12.2480  41.4355  -6.6913
 L4Z  C4   C  CH2   0  -0.386  11.3222  40.6040  -5.8674
 L4Z  C5   C  C     0   0.683  10.9695  38.1847  -6.1239
 L4Z  N1   N  NR5   0  -0.318  12.4138  41.2833  -8.0216
 L4Z  N    N  NH1   0  -0.631  11.7500  39.2265  -5.7853
 L4Z  C    C  CH3   0  -0.734  14.7685  43.9177  -7.6682
 L4Z  O    O  O     0  -0.517   9.8421  38.2618  -6.5721
 L4Z  N2   N  N     0  -0.307  13.3205  42.1267  -8.5154
 L4Z  O1   O  OH1   0  -0.619  11.5993  37.0247  -5.9108
 L4Z  H1   H  HCR5  0   0.259  13.2201  42.8490  -5.3153
 L4Z  H2   H  HCH2  0   0.281  11.2708  41.0415  -4.8688
 L4Z  H3   H  HCH2  0   0.281  10.3100  40.6269  -6.2706
 L4Z  H4   H  HCH3  0   0.267  11.6919  40.7225  -9.8771
 L4Z  H5   H  HCH3  0   0.254  12.4219  39.3994  -8.9503
 L4Z  H6   H  HCH3  0   0.254  10.8259  40.0236  -8.5097
 L4Z  H7   H  HNH1  0   0.407  12.6547  39.0420  -5.3803
 L4Z  H8   H  HCH3  0   0.243  15.0720  43.9980  -8.7109
 L4Z  H9   H  HCH3  0   0.244  14.3906  44.8902  -7.3505
 L4Z  H10  H  HCH3  0   0.244  15.6594  43.7089  -7.0741
 L4Z  H11  H  HOH1  0   0.484  11.0124  36.2978  -6.1564
 L4Z  C6   C  CH3   0  -0.527  11.8086  40.2980  -8.8838

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
 L4Z  C6  N1   single    1.442  0.020  1.442
 L4Z  N2  N1   aromatic  1.333  0.020  1.333
 L4Z  N2  C1   aromatic  1.322  0.020  1.322
 L4Z  N1  C3   aromatic  1.349  0.020  1.349
 L4Z  C   C1   single    1.491  0.020  1.491
 L4Z  C1  C2   aromatic  1.407  0.020  1.407
 L4Z  C3  C2   aromatic  1.376  0.020  1.376
 L4Z  C3  C4   single    1.492  0.020  1.492
 L4Z  O   C5   double    1.216  0.020  1.216
 L4Z  C5  O1   single    1.337  0.020  1.337
 L4Z  C5  N    single    1.345  0.020  1.345
 L4Z  C4  N    single    1.445  0.020  1.445
 L4Z  C2  H1   single    0.930  0.020  1.080
 L4Z  C4  H2   single    0.970  0.020  1.090
 L4Z  C4  H3   single    0.970  0.020  1.090
 L4Z  C6  H4   single    0.970  0.020  1.090
 L4Z  C6  H5   single    0.970  0.020  1.090
 L4Z  C6  H6   single    0.970  0.020  1.090
 L4Z  N   H7   single    0.860  0.020  1.020
 L4Z  C   H8   single    0.970  0.020  1.090
 L4Z  C   H9   single    0.970  0.020  1.090
 L4Z  C   H10  single    0.970  0.020  1.090
 L4Z  O1  H11  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
 L4Z  N2   C1  C   121.41  3.000
 L4Z  C    C1  C2  128.23  3.000
 L4Z  N2   C1  C2  110.36  3.000
 L4Z  H1   C2  C3  126.83  3.000
 L4Z  H1   C2  C1  128.12  3.000
 L4Z  C3   C2  C1  105.05  3.000
 L4Z  N1   C3  C4  123.90  3.000
 L4Z  C4   C3  C2  129.78  3.000
 L4Z  N1   C3  C2  106.31  3.000
 L4Z  H3   C4  H2  106.64  3.000
 L4Z  H3   C4  N   108.43  3.000
 L4Z  H2   C4  N   110.13  3.000
 L4Z  H3   C4  C3  111.11  3.000
 L4Z  H2   C4  C3  108.12  3.000
 L4Z  N    C4  C3  112.26  3.000
 L4Z  O1   C5  O   123.41  3.000
 L4Z  O1   C5  N   111.01  3.000
 L4Z  O    C5  N   125.58  3.000
 L4Z  N2   N1  C6  119.75  3.000
 L4Z  N2   N1  C3  112.18  3.000
 L4Z  C6   N1  C3  127.94  3.000
 L4Z  H7   N   C5  118.69  3.000
 L4Z  H7   N   C4  117.58  3.000
 L4Z  C5   N   C4  123.53  3.000
 L4Z  H10  C   H9  107.16  3.000
 L4Z  H10  C   H8  107.94  3.000
 L4Z  H9   C   H8  108.04  3.000
 L4Z  H10  C   C1  111.19  3.000
 L4Z  H9   C   C1  111.44  3.000
 L4Z  H8   C   C1  110.91  3.000
 L4Z  N1   N2  C1  106.10  3.000
 L4Z  H11  O1  C5  109.03  3.000
 L4Z  H6   C6  H5  108.76  3.000
 L4Z  H6   C6  H4  108.44  3.000
 L4Z  H5   C6  H4  109.07  3.000
 L4Z  H6   C6  N1  110.25  3.000
 L4Z  H5   C6  N1  111.32  3.000
 L4Z  H4   C6  N1  108.94  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
 L4Z  CONST_01  C3   N1  N2  C1     0.00   0.0  0
 L4Z  CONST_02  N1   C3  C2  C1     0.00   0.0  0
 L4Z  CONST_03  N1   N2  C1  C2     0.00   0.0  0
 L4Z  CONST_04  N2   N1  C3  C2     0.00   0.0  0
 L4Z  CONST_05  N2   C1  C2  C3     0.00   0.0  0
 L4Z  CONST_06  C6   N1  N2  C1   180.00   0.0  0
 L4Z  CONST_07  C4   C3  C2  C1   180.00   0.0  0
 L4Z  CONST_08  C6   N1  C3  C2   180.00   0.0  0
 L4Z  CONST_09  C    C1  C2  C3   180.00   0.0  0
 L4Z  CONST_10  N2   N1  C3  C4   180.00   0.0  0
 L4Z  CONST_11  C    C1  N2  N1   180.00   0.0  0
 L4Z  CONST_12  H1   C2  C3  N1   180.00   0.0  0
 L4Z  CONST_13  H11  O1  C5  N    180.00   0.0  0
 L4Z  Var_01    N    C4  C3  C2  -111.81  30.0  2
 L4Z  Var_02    H8   C   C1  C2  -179.27  30.0  2
 L4Z  Var_03    H4   C6  N1  C3   149.78  30.0  2
 L4Z  Var_04    C5   N   C4  C3  -125.07  30.0  3
 L4Z  Var_05    O    C5  N   C4     2.36  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
 L4Z  plan-1  C1   0.020
 L4Z  plan-1  C2   0.020
 L4Z  plan-1  C3   0.020
 L4Z  plan-1  C4   0.020
 L4Z  plan-1  N1   0.020
 L4Z  plan-1  C    0.020
 L4Z  plan-1  N2   0.020
 L4Z  plan-1  H1   0.020
 L4Z  plan-1  C6   0.020
 L4Z  plan-2  C5   0.020
 L4Z  plan-2  N    0.020
 L4Z  plan-2  O    0.020
 L4Z  plan-2  O1   0.020
 L4Z  plan-2  H11  0.020

