# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri May  8 14:34:14 2020
#   Inital geometry file: a 93 line input string
#   Ligand name: [3-(2-methoxy-2-oxidanylidene-ethoxy)phenyl]methyl 1~{H}-pyrazole-4-carboxylate
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COC(=O)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
 JET  JET  '[3-(2-methoxy-2-oxidanylidene-ethoxy)phenyl]methyl 1~{H}-pyrazole-4-carboxylate'  ligand  35  21  .  2021-08-12  2021-08-12  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_JET
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
 JET  C17  C  CR5   0  -0.273  -4.3976  -0.5828   0.1031
 JET  C21  C  CR15  0  -0.054  -3.9860  -1.3427  -1.0124
 JET  O01  O  O     0  -0.460  -4.1249   0.9980   1.8338
 JET  C02  C  C     0   0.545  -3.6755   0.4231   0.8694
 JET  O03  O  O2    0  -0.458  -2.4583   0.6332   0.3815
 JET  C04  C  CH2   0  -0.252  -1.6302   1.5917   1.0568
 JET  C05  C  CR6   0   0.096  -0.3485   1.6798   0.2862
 JET  C06  C  CR16  0  -0.313  -0.2140   2.5931  -0.7579
 JET  C07  C  CR16  0  -0.229   0.9707   2.6457  -1.4713
 JET  C08  C  CR16  0  -0.383   2.0310   1.7994  -1.1652
 JET  C09  C  CR6   0   0.406   1.8942   0.8854  -0.1249
 JET  O10  O  O2    0  -0.466   2.8534   0.0167   0.2606
 JET  C11  C  CH2   0  -0.296   4.0793   0.0348  -0.4162
 JET  C12  C  C     0   0.559   4.9564  -1.0272   0.2038
 JET  O13  O  O2    0  -0.452   6.1451  -1.0211  -0.3729
 JET  C14  C  CH3   0  -0.422   7.1079  -1.9743   0.0844
 JET  O15  O  O     0  -0.433   4.6230  -1.7692   1.0871
 JET  C16  C  CR16  0  -0.387   0.7018   0.8312   0.5965
 JET  C18  C  CR15  0   0.071  -5.6918  -1.0038   0.3461
 JET  N19  N  NR15  0  -0.417  -5.9567  -1.9262  -0.5765
 JET  N20  N  N     0  -0.258  -4.9416  -2.1518  -1.4117
 JET  H1   H  HCR5  0   0.270  -3.0354  -1.3239  -1.5228
 JET  H2   H  HCH2  0   0.255  -2.1324   2.5603   1.0912
 JET  H3   H  HCH2  0   0.254  -1.4500   1.2655   2.0832
 JET  H4   H  HCR6  0   0.255  -1.0287   3.2626  -1.0047
 JET  H5   H  HCR6  0   0.265   1.0826   3.3556  -2.2802
 JET  H6   H  HCR6  0   0.285   2.9447   1.8733  -1.7392
 JET  H7   H  HCH2  0   0.275   3.9626  -0.1824  -1.4852
 JET  H8   H  HCH2  0   0.274   4.5807   1.0065  -0.3347
 JET  H9   H  HCH3  0   0.243   6.7620  -2.9944  -0.0787
 JET  H10  H  HCH3  0   0.256   8.0029  -1.7971  -0.5038
 JET  H11  H  HCH3  0   0.243   7.3341  -1.8331   1.1407
 JET  H12  H  HCR6  0   0.265   0.6078   0.1204   1.4094
 JET  H13  H  HCR5  0   0.306  -6.4123  -0.7101   1.0915
 JET  H14  H  HNR5  0   0.432  -6.8179  -2.4387  -0.6872

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
 JET  O01  C02  double    1.209  0.020  1.209
 JET  C18  N19  aromatic  1.331  0.020  1.331
 JET  C18  C17  aromatic  1.383  0.020  1.383
 JET  N19  N20  aromatic  1.334  0.020  1.334
 JET  C17  C02  single    1.456  0.020  1.456
 JET  C17  C21  aromatic  1.411  0.020  1.411
 JET  C02  O03  single    1.328  0.020  1.328
 JET  N20  C21  aromatic  1.314  0.020  1.314
 JET  O03  C04  single    1.435  0.020  1.435
 JET  C04  C05  single    1.498  0.020  1.498
 JET  C05  C06  aromatic  1.394  0.020  1.394
 JET  C05  C16  aromatic  1.385  0.020  1.385
 JET  C06  C07  aromatic  1.384  0.020  1.384
 JET  C16  C09  aromatic  1.395  0.020  1.395
 JET  C07  C08  aromatic  1.391  0.020  1.391
 JET  C09  C08  aromatic  1.392  0.020  1.392
 JET  C09  O10  single    1.350  0.020  1.350
 JET  O10  C11  single    1.400  0.020  1.400
 JET  C11  C12  single    1.510  0.020  1.510
 JET  C12  O13  single    1.321  0.020  1.321
 JET  C12  O15  double    1.201  0.020  1.201
 JET  O13  C14  single    1.430  0.020  1.430
 JET  C21  H1   single    0.930  0.020  1.080
 JET  C04  H2   single    0.970  0.020  1.090
 JET  C04  H3   single    0.970  0.020  1.090
 JET  C06  H4   single    0.930  0.020  1.080
 JET  C07  H5   single    0.930  0.020  1.080
 JET  C08  H6   single    0.930  0.020  1.080
 JET  C11  H7   single    0.970  0.020  1.090
 JET  C11  H8   single    0.970  0.020  1.090
 JET  C14  H9   single    0.970  0.020  1.090
 JET  C14  H10  single    0.970  0.020  1.090
 JET  C14  H11  single    0.970  0.020  1.090
 JET  C16  H12  single    0.930  0.020  1.080
 JET  C18  H13  single    0.930  0.020  1.080
 JET  N19  H14  single    0.860  0.020  1.020

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
 JET  C18  C17  C02  125.59  3.000
 JET  C02  C17  C21  130.04  3.000
 JET  C18  C17  C21  104.36  3.000
 JET  H1   C21  N20  120.50  3.000
 JET  H1   C21  C17  128.42  3.000
 JET  N20  C21  C17  111.08  3.000
 JET  O03  C02  O01  123.94  3.000
 JET  O03  C02  C17  111.74  3.000
 JET  O01  C02  C17  124.32  3.000
 JET  C04  O03  C02  117.48  3.000
 JET  H3   C04  H2   108.14  3.000
 JET  H3   C04  C05  111.10  3.000
 JET  H2   C04  C05  110.95  3.000
 JET  H3   C04  O03  109.75  3.000
 JET  H2   C04  O03  109.99  3.000
 JET  C05  C04  O03  106.91  3.000
 JET  C16  C05  C06  119.74  3.000
 JET  C16  C05  C04  119.82  3.000
 JET  C06  C05  C04  120.43  3.000
 JET  H4   C06  C07  120.20  3.000
 JET  H4   C06  C05  120.22  3.000
 JET  C07  C06  C05  119.58  3.000
 JET  H5   C07  C08  119.01  3.000
 JET  H5   C07  C06  119.92  3.000
 JET  C08  C07  C06  121.07  3.000
 JET  H6   C08  C09  121.65  3.000
 JET  H6   C08  C07  119.05  3.000
 JET  C09  C08  C07  119.30  3.000
 JET  C16  C09  O10  115.76  3.000
 JET  O10  C09  C08  124.48  3.000
 JET  C16  C09  C08  119.75  3.000
 JET  C11  O10  C09  118.40  3.000
 JET  H8   C11  H7   107.25  3.000
 JET  H8   C11  C12  109.08  3.000
 JET  H7   C11  C12  108.82  3.000
 JET  H8   C11  O10  112.08  3.000
 JET  H7   C11  O10  112.04  3.000
 JET  C12  C11  O10  107.51  3.000
 JET  O15  C12  O13  125.01  3.000
 JET  O15  C12  C11  125.11  3.000
 JET  O13  C12  C11  109.88  3.000
 JET  C14  O13  C12  117.59  3.000
 JET  H11  C14  H10  109.45  3.000
 JET  H11  C14  H9   109.41  3.000
 JET  H10  C14  H9   109.47  3.000
 JET  H11  C14  O13  111.32  3.000
 JET  H10  C14  O13  105.85  3.000
 JET  H9   C14  O13  111.26  3.000
 JET  H12  C16  C09  119.18  3.000
 JET  H12  C16  C05  120.26  3.000
 JET  C09  C16  C05  120.56  3.000
 JET  H13  C18  N19  122.36  3.000
 JET  H13  C18  C17  131.65  3.000
 JET  N19  C18  C17  105.99  3.000
 JET  H14  N19  N20  119.69  3.000
 JET  H14  N19  C18  126.75  3.000
 JET  N20  N19  C18  113.56  3.000
 JET  N19  N20  C21  105.01  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
 JET  CONST_01  N20  N19  C18  C17     0.00   0.0  0
 JET  CONST_02  N19  N20  C21  C17     0.00   0.0  0
 JET  CONST_03  N19  C18  C17  C21     0.00   0.0  0
 JET  CONST_04  C18  N19  N20  C21     0.00   0.0  0
 JET  CONST_05  C08  C07  C06  C05     0.00   0.0  0
 JET  CONST_06  C08  C09  C16  C05     0.00   0.0  0
 JET  CONST_07  C09  C16  C05  C06     0.00   0.0  0
 JET  CONST_08  C09  C08  C07  C06     0.00   0.0  0
 JET  CONST_09  C16  C05  C06  C07     0.00   0.0  0
 JET  CONST_10  C16  C09  C08  C07     0.00   0.0  0
 JET  CONST_11  N20  C21  C17  C18     0.00   0.0  0
 JET  CONST_12  N19  C18  C17  C02   180.00   0.0  0
 JET  CONST_13  N20  C21  C17  C02   180.00   0.0  0
 JET  CONST_14  C07  C06  C05  C04   180.00   0.0  0
 JET  CONST_15  C09  C16  C05  C04   180.00   0.0  0
 JET  CONST_16  O10  C09  C16  C05   180.00   0.0  0
 JET  CONST_17  O10  C09  C08  C07   180.00   0.0  0
 JET  CONST_18  H14  N19  C18  C17   180.00   0.0  0
 JET  CONST_19  H13  C18  C17  C21   180.00   0.0  0
 JET  CONST_20  H5   C07  C06  C05   180.00   0.0  0
 JET  CONST_21  H12  C16  C05  C06   180.00   0.0  0
 JET  CONST_22  H6   C08  C07  C06   180.00   0.0  0
 JET  CONST_23  H4   C06  C07  C08   180.00   0.0  0
 JET  CONST_24  H1   C21  C17  C18   180.00   0.0  0
 JET  Var_01    O01  C02  C17  C21  -178.49  30.0  2
 JET  Var_02    C06  C05  C04  O03    89.55  30.0  2
 JET  Var_03    C16  C09  O10  C11  -179.25  30.0  3
 JET  Var_04    C05  C04  O03  C02  -177.83  30.0  3
 JET  Var_05    C12  C11  O10  C09  -179.75  30.0  3
 JET  Var_06    O13  C12  C11  O10  -177.96  30.0  3
 JET  Var_07    H9   C14  O13  C12    61.63  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
 JET  plan-1  C17  0.020
 JET  plan-1  C21  0.020
 JET  plan-1  C02  0.020
 JET  plan-1  C18  0.020
 JET  plan-1  N19  0.020
 JET  plan-1  N20  0.020
 JET  plan-1  H1   0.020
 JET  plan-1  H13  0.020
 JET  plan-1  H14  0.020
 JET  plan-2  C04  0.020
 JET  plan-2  C05  0.020
 JET  plan-2  C06  0.020
 JET  plan-2  C07  0.020
 JET  plan-2  C08  0.020
 JET  plan-2  C09  0.020
 JET  plan-2  O10  0.020
 JET  plan-2  C16  0.020
 JET  plan-2  H4   0.020
 JET  plan-2  H5   0.020
 JET  plan-2  H6   0.020
 JET  plan-2  H12  0.020
 JET  plan-3  C17  0.020
 JET  plan-3  O01  0.020
 JET  plan-3  C02  0.020
 JET  plan-3  O03  0.020
 JET  plan-4  C11  0.020
 JET  plan-4  C12  0.020
 JET  plan-4  O13  0.020
 JET  plan-4  O15  0.020

