# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Mar 18 12:28:25 2022
#   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  22  12  .  2022-08-10  2022-08-10
;
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  C      0   0.262  13.7209  42.8917  -7.4888
 L4Z  C2   C  C1     0  -0.571  13.0776  42.4762  -6.3082
 L4Z  C3   C  C      0   0.435  12.2650  41.4300  -6.6880
 L4Z  C4   C  CH2    0  -0.366  11.3449  40.5806  -5.8688
 L4Z  C5   C  C      0   0.519  10.7611  38.1602  -6.1488
 L4Z  N1   N  N      0  -0.320  12.4480  41.2796  -8.0161
 L4Z  N    N  NH1    0  -0.660  11.6910  39.1863  -5.8882
 L4Z  C    C  CH3    0  -0.734  14.7103  43.9940  -7.6607
 L4Z  O    O  O      0  -0.639   9.6646  38.4964  -6.6487
 L4Z  N2   N  N      0  -0.315  13.3313  42.1512  -8.5107
 L4Z  O1   O  OC    -1  -0.643  11.1470  37.0056  -5.8742
 L4Z  H1   H  H      0   0.248  13.1857  42.8815  -5.3146
 L4Z  H2   H  HCH2   0   0.238  11.3442  40.9917  -4.8534
 L4Z  H3   H  HCH2   0   0.250  10.3226  40.6729  -6.2377
 L4Z  H4   H  HCH3   0   0.250  11.6433  40.7386  -9.8469
 L4Z  H5   H  HCH3   0   0.243  12.5618  39.4537  -9.0432
 L4Z  H6   H  HCH3   0   0.256  10.9568  39.8932  -8.4523
 L4Z  H7   H  HNH1   0   0.347  12.4866  38.9229  -5.3304
 L4Z  H8   H  HCH3   0   0.240  14.9795  44.1160  -8.7089
 L4Z  H9   H  HCH3   0   0.240  14.3123  44.9441  -7.3021
 L4Z  H10  H  HCH3   0   0.240  15.6261  43.7988  -7.1005
 L4Z  C6   C  CH3    0  -0.522  11.8725  40.2837  -8.8860

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  1.336  0.020  1.336
 L4Z  N2  C1   aromatic  1.321  0.020  1.321
 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  1.378  0.020  1.378
 L4Z  C3  C4   single    1.496  0.020  1.496
 L4Z  O   C5   deloc     1.251  0.020  1.251
 L4Z  C5  O1   deloc     1.248  0.020  1.248
 L4Z  C5  N    single    1.409  0.020  1.409
 L4Z  C4  N    single    1.437  0.020  1.437
 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    0.890  0.020  1.040
 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

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   121.40  3.000
 L4Z  C    C1  C2  128.20  3.000
 L4Z  N2   C1  C2  110.41  3.000
 L4Z  H1   C2  C3  126.75  3.000
 L4Z  H1   C2  C1  128.03  3.000
 L4Z  C3   C2  C1  105.22  3.000
 L4Z  N1   C3  C4  123.99  3.000
 L4Z  C4   C3  C2  129.99  3.000
 L4Z  N1   C3  C2  106.02  3.000
 L4Z  H3   C4  H2  106.33  3.000
 L4Z  H3   C4  N   107.66  3.000
 L4Z  H2   C4  N   112.14  3.000
 L4Z  H3   C4  C3  110.07  3.000
 L4Z  H2   C4  C3  107.15  3.000
 L4Z  N    C4  C3  113.29  3.000
 L4Z  O1   C5  O   127.42  3.000
 L4Z  O1   C5  N   115.40  3.000
 L4Z  O    C5  N   117.16  3.000
 L4Z  N2   N1  C6  119.41  3.000
 L4Z  N2   N1  C3  112.43  3.000
 L4Z  C6   N1  C3  128.07  3.000
 L4Z  H7   N   C5  115.68  3.000
 L4Z  H7   N   C4  115.90  3.000
 L4Z  C5   N   C4  123.39  3.000
 L4Z  H10  C   H9  107.05  3.000
 L4Z  H10  C   H8  107.86  3.000
 L4Z  H9   C   H8  108.00  3.000
 L4Z  H10  C   C1  111.43  3.000
 L4Z  H9   C   C1  111.34  3.000
 L4Z  H8   C   C1  110.97  3.000
 L4Z  N1   N2  C1  105.92  3.000
 L4Z  H6   C6  H5  108.48  3.000
 L4Z  H6   C6  H4  109.00  3.000
 L4Z  H5   C6  H4  108.92  3.000
 L4Z  H6   C6  N1  110.12  3.000
 L4Z  H5   C6  N1  111.12  3.000
 L4Z  H4   C6  N1  109.16  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  Var_01    N   C4  C3  C2  -119.30  30.0  2
 L4Z  Var_02    H8  C   C1  C2  -176.23  30.0  2
 L4Z  Var_03    H4  C6  N1  C3   142.79  30.0  2
 L4Z  Var_04    C5  N   C4  C3  -130.72  30.0  3
 L4Z  Var_05    O   C5  N   C4    14.95  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
 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

