# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri May  8 12:42:02 2020
#   Inital geometry file: a 78 line input string
#   Ligand name: (3-methoxyphenyl)methyl 1~{H}-pyrazole-4-carboxylate
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COc1cccc(COC(=O)c2c[nH]nc2)c1
#
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
 JCQ  JCQ  '(3-methoxyphenyl)methyl 1~{H}-pyrazole-4-carboxylate'  ligand  29  17  .  2021-08-12  2022-09-22
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_JCQ
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
 JCQ  C10  C  CR15  0  -0.055   2.8823   1.2792  -0.5760
 JCQ  N12  N  NR15  0  -0.417   4.9483   1.1291  -0.2246
 JCQ  C13  C  CR15  0   0.071   4.4585   0.0093   0.3034
 JCQ  C15  C  CR16  0  -0.316  -1.8057  -1.3160  -1.3582
 JCQ  C17  C  CR16  0  -0.389  -3.7781   0.0558  -1.0993
 JCQ  C01  C  CH3   0  -0.437  -5.3137   1.7072   0.5777
 JCQ  C03  C  CR6   0   0.398  -3.3967   0.3599   0.2053
 JCQ  C04  C  CR16  0  -0.384  -2.2153  -0.1785   0.7200
 JCQ  C05  C  CR6   0   0.094  -1.4234  -1.0126  -0.0524
 JCQ  C06  C  CH2   0  -0.251  -0.1486  -1.5636   0.5098
 JCQ  O07  O  O2    0  -0.458   0.8969  -0.6456   0.1544
 JCQ  C09  C  CR5   0  -0.273   3.0922   0.0570   0.0979
 JCQ  N11  N  N     0  -0.258   4.0163   1.9166  -0.7632
 JCQ  O14  O  O     0  -0.460   2.4299  -1.9681   1.1132
 JCQ  C16  C  CR16  0  -0.229  -2.9757  -0.7806  -1.8679
 JCQ  H1   H  HCR5  0   0.270   1.9516   1.7037  -0.9193
 JCQ  H2   H  HNR5  0   0.432   5.9159   1.4119  -0.2479
 JCQ  H3   H  HCR5  0   0.306   5.0856  -0.7289   0.7754
 JCQ  H4   H  HCR6  0   0.253  -1.1955  -1.9719  -1.9663
 JCQ  H5   H  HCR6  0   0.282  -4.6887   0.4504  -1.5293
 JCQ  H6   H  HCH3  0   0.260  -5.7121   2.3001   1.3973
 JCQ  H7   H  HCH3  0   0.229  -5.1667   2.3591  -0.2874
 JCQ  H8   H  HCH3  0   0.229  -6.0415   0.9342   0.3168
 JCQ  H9   H  HCR6  0   0.262  -1.9277   0.0586   1.7382
 JCQ  H10  H  HCH2  0   0.253  -0.2058  -1.6562   1.5961
 JCQ  H11  H  HCH2  0   0.254   0.0665  -2.5499   0.0944
 JCQ  H12  H  HCR6  0   0.262  -3.2798  -1.0149  -2.8798
 JCQ  C08  C  C     0   0.544   2.1361  -0.9598   0.5135
 JCQ  O02  O  O2    0  -0.472  -4.0973   1.1531   1.0372

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
 JCQ  O14  C08  double    1.209  0.020  1.209
 JCQ  C08  C09  single    1.456  0.020  1.456
 JCQ  C08  O07  single    1.328  0.020  1.328
 JCQ  C10  C09  aromatic  1.411  0.020  1.411
 JCQ  C10  N11  aromatic  1.314  0.020  1.314
 JCQ  C09  C13  aromatic  1.382  0.020  1.382
 JCQ  N11  N12  aromatic  1.334  0.020  1.334
 JCQ  C13  N12  aromatic  1.331  0.020  1.331
 JCQ  O07  C06  single    1.436  0.020  1.436
 JCQ  C06  C05  single    1.498  0.020  1.498
 JCQ  C05  C15  aromatic  1.394  0.020  1.394
 JCQ  C05  C04  aromatic  1.385  0.020  1.385
 JCQ  C15  C16  aromatic  1.384  0.020  1.384
 JCQ  C04  C03  aromatic  1.397  0.020  1.397
 JCQ  C16  C17  aromatic  1.391  0.020  1.391
 JCQ  C03  C17  aromatic  1.393  0.020  1.393
 JCQ  C03  O02  single    1.346  0.020  1.346
 JCQ  C01  O02  single    1.413  0.020  1.413
 JCQ  C10  H1   single    0.930  0.020  1.080
 JCQ  N12  H2   single    0.860  0.020  1.020
 JCQ  C13  H3   single    0.930  0.020  1.080
 JCQ  C15  H4   single    0.930  0.020  1.080
 JCQ  C17  H5   single    0.930  0.020  1.080
 JCQ  C01  H6   single    0.970  0.020  1.090
 JCQ  C01  H7   single    0.970  0.020  1.090
 JCQ  C01  H8   single    0.970  0.020  1.090
 JCQ  C04  H9   single    0.930  0.020  1.080
 JCQ  C06  H10  single    0.970  0.020  1.090
 JCQ  C06  H11  single    0.970  0.020  1.090
 JCQ  C16  H12  single    0.930  0.020  1.080

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
 JCQ  H1   C10  N11  120.53  3.000
 JCQ  H1   C10  C09  128.39  3.000
 JCQ  N11  C10  C09  111.08  3.000
 JCQ  H2   N12  N11  119.71  3.000
 JCQ  H2   N12  C13  126.73  3.000
 JCQ  N11  N12  C13  113.56  3.000
 JCQ  H3   C13  C09  131.60  3.000
 JCQ  H3   C13  N12  122.40  3.000
 JCQ  C09  C13  N12  106.00  3.000
 JCQ  H4   C15  C16  120.26  3.000
 JCQ  H4   C15  C05  120.22  3.000
 JCQ  C16  C15  C05  119.52  3.000
 JCQ  H5   C17  C16  119.04  3.000
 JCQ  H5   C17  C03  121.55  3.000
 JCQ  C16  C17  C03  119.41  3.000
 JCQ  H8   C01  H7   108.80  3.000
 JCQ  H8   C01  H6   108.76  3.000
 JCQ  H7   C01  H6   108.70  3.000
 JCQ  H8   C01  O02  111.92  3.000
 JCQ  H7   C01  O02  112.04  3.000
 JCQ  H6   C01  O02  106.50  3.000
 JCQ  C04  C03  O02  116.08  3.000
 JCQ  O02  C03  C17  124.40  3.000
 JCQ  C04  C03  C17  119.51  3.000
 JCQ  H9   C04  C05  120.23  3.000
 JCQ  H9   C04  C03  119.08  3.000
 JCQ  C05  C04  C03  120.68  3.000
 JCQ  C06  C05  C04  119.91  3.000
 JCQ  C04  C05  C15  119.77  3.000
 JCQ  C06  C05  C15  120.32  3.000
 JCQ  H11  C06  H10  108.20  3.000
 JCQ  H11  C06  O07  109.87  3.000
 JCQ  H10  C06  O07  109.80  3.000
 JCQ  H11  C06  C05  110.92  3.000
 JCQ  H10  C06  C05  111.09  3.000
 JCQ  O07  C06  C05  106.95  3.000
 JCQ  C08  O07  C06  117.47  3.000
 JCQ  C08  C09  C13  125.62  3.000
 JCQ  C13  C09  C10  104.35  3.000
 JCQ  C08  C09  C10  130.03  3.000
 JCQ  N12  N11  C10  105.01  3.000
 JCQ  H12  C16  C17  119.00  3.000
 JCQ  H12  C16  C15  119.88  3.000
 JCQ  C17  C16  C15  121.12  3.000
 JCQ  O14  C08  C09  124.34  3.000
 JCQ  C09  C08  O07  111.74  3.000
 JCQ  O14  C08  O07  123.92  3.000
 JCQ  C03  O02  C01  118.56  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
 JCQ  CONST_01  N12  C13  C09  C10     0.00   0.0  0
 JCQ  CONST_02  C13  N12  N11  C10     0.00   0.0  0
 JCQ  CONST_03  C09  C10  N11  N12     0.00   0.0  0
 JCQ  CONST_04  N11  C10  C09  C13     0.00   0.0  0
 JCQ  CONST_05  C03  C04  C05  C15     0.00   0.0  0
 JCQ  CONST_06  C03  C17  C16  C15     0.00   0.0  0
 JCQ  CONST_07  C05  C15  C16  C17     0.00   0.0  0
 JCQ  CONST_08  C05  C04  C03  C17     0.00   0.0  0
 JCQ  CONST_09  C16  C15  C05  C04     0.00   0.0  0
 JCQ  CONST_10  C16  C17  C03  C04     0.00   0.0  0
 JCQ  CONST_11  N11  N12  C13  C09     0.00   0.0  0
 JCQ  CONST_12  C08  C09  C13  N12   180.00   0.0  0
 JCQ  CONST_13  C05  C04  C03  O02   180.00   0.0  0
 JCQ  CONST_14  C16  C17  C03  O02   180.00   0.0  0
 JCQ  CONST_15  C06  C05  C04  C03   180.00   0.0  0
 JCQ  CONST_16  C16  C15  C05  C06   180.00   0.0  0
 JCQ  CONST_17  N11  C10  C09  C08   180.00   0.0  0
 JCQ  CONST_18  H3   C13  C09  C10   180.00   0.0  0
 JCQ  CONST_19  H2   N12  N11  C10   180.00   0.0  0
 JCQ  CONST_20  H1   C10  N11  N12   180.00   0.0  0
 JCQ  CONST_21  H9   C04  C05  C15   180.00   0.0  0
 JCQ  CONST_22  H5   C17  C16  C15   180.00   0.0  0
 JCQ  CONST_23  H4   C15  C16  C17   180.00   0.0  0
 JCQ  CONST_24  H12  C16  C17  C03   180.00   0.0  0
 JCQ  Var_01    O14  C08  C09  C10  -178.58  30.0  3
 JCQ  Var_02    O07  C06  C05  C15    87.21  30.0  2
 JCQ  Var_03    C04  C03  O02  C01  -178.91  30.0  3
 JCQ  Var_04    C09  C08  O07  C06  -179.70  30.0  1
 JCQ  Var_05    H6   C01  O02  C03   179.66  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
 JCQ  plan-1  C10  0.020
 JCQ  plan-1  N12  0.020
 JCQ  plan-1  C13  0.020
 JCQ  plan-1  C09  0.020
 JCQ  plan-1  N11  0.020
 JCQ  plan-1  H1   0.020
 JCQ  plan-1  H2   0.020
 JCQ  plan-1  H3   0.020
 JCQ  plan-1  C08  0.020
 JCQ  plan-2  C15  0.020
 JCQ  plan-2  C17  0.020
 JCQ  plan-2  C03  0.020
 JCQ  plan-2  C04  0.020
 JCQ  plan-2  C05  0.020
 JCQ  plan-2  C06  0.020
 JCQ  plan-2  C16  0.020
 JCQ  plan-2  H4   0.020
 JCQ  plan-2  H5   0.020
 JCQ  plan-2  H9   0.020
 JCQ  plan-2  H12  0.020
 JCQ  plan-2  O02  0.020
 JCQ  plan-3  O07  0.020
 JCQ  plan-3  C09  0.020
 JCQ  plan-3  O14  0.020
 JCQ  plan-3  C08  0.020

