# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Apr  2 15:31:17 2020
#   Inital geometry file: a 75 line input string
#   Ligand name: 2,5-dimethyl-N-(pyridin-4-yl)furan-3-carboxamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Cc1oc(C)c(c1)C(=O)Nc2ccncc2
#
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
 47V  47V  2,5-dimethyl-N-(pyridin-4-yl)furan-3-carboxamide  ligand  28  16  .  2021-08-04  2021-08-04  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_47V
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
 47V  C4   C  C     0   0.489   0.1453  -0.6537  -0.1457
 47V  C5   C  CR6   0   0.474  -2.1445   0.3029  -0.0344
 47V  C6   C  CR16  0  -0.426  -2.8478   1.4607   0.3111
 47V  N1   N  N     0  -0.419  -4.9513   0.4021  -0.1105
 47V  C7   C  CR16  0  -0.062  -4.2271   1.4551   0.2571
 47V  C8   C  CR16  0  -0.070  -4.2761  -0.6921  -0.4395
 47V  C9   C  CR16  0  -0.377  -2.8949  -0.8083  -0.4232
 47V  C10  C  CR5   0   0.381   2.6071  -1.0569   0.1179
 47V  C11  C  CH3   0  -0.748   2.7404  -2.5188   0.3153
 47V  O    O  O     0  -0.454  -0.1743  -1.8141  -0.3360
 47V  C3   C  CR5   0  -0.153   1.5440  -0.2207  -0.0721
 47V  C2   C  CR15  0  -0.418   2.0907   1.1023  -0.1955
 47V  O1   O  O     0  -0.422   3.7371  -0.3331   0.1195
 47V  C1   C  CR5   0   0.359   3.4286   0.9761  -0.0766
 47V  C    C  CH3   0  -0.750   4.5451   1.9464  -0.1232
 47V  N    N  NH1   0  -0.760  -0.7620   0.3576   0.0218
 47V  H1   H  HCR6  0   0.283  -2.3251   2.3562   0.6233
 47V  H2   H  HCR6  0   0.267  -4.7727   2.3523   0.5282
 47V  H3   H  HCR6  0   0.264  -4.8663  -1.5507  -0.7417
 47V  H4   H  HCR6  0   0.289  -2.4405  -1.7406  -0.7109
 47V  H5   H  HCH3  0   0.263   2.8015  -3.0436  -0.6401
 47V  H6   H  HCH3  0   0.258   3.6429  -2.7499   0.8794
 47V  H7   H  HCH3  0   0.263   1.8838  -2.9187   0.8515
 47V  H8   H  HCR5  0   0.268   1.5651   2.0270  -0.3791
 47V  H9   H  HCH3  0   0.258   5.1235   1.9404   0.8021
 47V  H10  H  HCH3  0   0.257   5.2325   1.7364  -0.9445
 47V  H11  H  HCH3  0   0.260   4.1487   2.9495  -0.2648
 47V  H12  H  HNH1  0   0.426  -0.3895   1.2569   0.2873

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
 47V  C    C1   single    1.480  0.020  1.480
 47V  C1   C2   aromatic  1.349  0.020  1.349
 47V  C1   O1   aromatic  1.359  0.020  1.359
 47V  C2   C3   aromatic  1.437  0.020  1.437
 47V  C8   C9   aromatic  1.386  0.020  1.386
 47V  C8   N1   aromatic  1.327  0.020  1.327
 47V  C9   C5   aromatic  1.396  0.020  1.396
 47V  O1   C10  aromatic  1.342  0.020  1.342
 47V  C3   C4   single    1.466  0.020  1.466
 47V  C3   C10  aromatic  1.366  0.020  1.366
 47V  N1   C7   aromatic  1.330  0.020  1.330
 47V  N    C5   single    1.385  0.020  1.385
 47V  N    C4   single    1.369  0.020  1.369
 47V  C5   C6   aromatic  1.398  0.020  1.398
 47V  C4   O    double    1.219  0.020  1.219
 47V  C10  C11  single    1.481  0.020  1.481
 47V  C7   C6   aromatic  1.380  0.020  1.380
 47V  C6   H1   single    0.930  0.020  1.080
 47V  C7   H2   single    0.930  0.020  1.080
 47V  C8   H3   single    0.930  0.020  1.080
 47V  C9   H4   single    0.930  0.020  1.080
 47V  C11  H5   single    0.970  0.020  1.090
 47V  C11  H6   single    0.970  0.020  1.090
 47V  C11  H7   single    0.970  0.020  1.090
 47V  C2   H8   single    0.930  0.020  1.080
 47V  C    H9   single    0.970  0.020  1.090
 47V  C    H10  single    0.970  0.020  1.090
 47V  C    H11  single    0.970  0.020  1.090
 47V  N    H12  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
 47V  N    C4   C3   114.08  3.000
 47V  N    C4   O    123.28  3.000
 47V  C3   C4   O    122.63  3.000
 47V  N    C5   C9   125.41  3.000
 47V  N    C5   C6   117.36  3.000
 47V  C9   C5   C6   117.23  3.000
 47V  H1   C6   C7   119.79  3.000
 47V  H1   C6   C5   120.89  3.000
 47V  C7   C6   C5   119.32  3.000
 47V  C8   N1   C7   116.38  3.000
 47V  H2   C7   N1   116.76  3.000
 47V  H2   C7   C6   119.32  3.000
 47V  N1   C7   C6   123.93  3.000
 47V  H3   C8   C9   118.62  3.000
 47V  H3   C8   N1   116.41  3.000
 47V  C9   C8   N1   124.97  3.000
 47V  H4   C9   C8   119.35  3.000
 47V  H4   C9   C5   122.47  3.000
 47V  C8   C9   C5   118.17  3.000
 47V  O1   C10  C3   108.99  3.000
 47V  C3   C10  C11  133.85  3.000
 47V  O1   C10  C11  117.16  3.000
 47V  H7   C11  H6   108.63  3.000
 47V  H7   C11  H5   107.39  3.000
 47V  H6   C11  H5   107.75  3.000
 47V  H7   C11  C10  110.98  3.000
 47V  H6   C11  C10  110.68  3.000
 47V  H5   C11  C10  111.27  3.000
 47V  C2   C3   C10  106.23  3.000
 47V  C10  C3   C4   124.67  3.000
 47V  C2   C3   C4   129.10  3.000
 47V  H8   C2   C1   125.31  3.000
 47V  H8   C2   C3   128.18  3.000
 47V  C1   C2   C3   106.48  3.000
 47V  C1   O1   C10  109.16  3.000
 47V  C    C1   O1   117.70  3.000
 47V  O1   C1   C2   109.14  3.000
 47V  C    C1   C2   133.16  3.000
 47V  H11  C    H10  108.00  3.000
 47V  H11  C    H9   107.98  3.000
 47V  H10  C    H9   107.65  3.000
 47V  H11  C    C1   109.50  3.000
 47V  H10  C    C1   111.88  3.000
 47V  H9   C    C1   111.69  3.000
 47V  H12  N    C5   114.48  3.000
 47V  H12  N    C4   116.48  3.000
 47V  C5   N    C4   128.88  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
 47V  CONST_01  N1   C8   C9   C5     0.00   0.0  0
 47V  CONST_02  N1   C7   C6   C5     0.00   0.0  0
 47V  CONST_03  C8   C9   C5   C6     0.00   0.0  0
 47V  CONST_04  C8   N1   C7   C6     0.00   0.0  0
 47V  CONST_05  C9   C8   N1   C7     0.00   0.0  0
 47V  CONST_06  C9   C5   C6   C7     0.00   0.0  0
 47V  CONST_07  C2   C1   O1   C10    0.00   0.0  0
 47V  CONST_08  C1   C2   C3   C10    0.00   0.0  0
 47V  CONST_09  O1   C1   C2   C3     0.00   0.0  0
 47V  CONST_10  C1   O1   C10  C3     0.00   0.0  0
 47V  CONST_11  O1   C10  C3   C2     0.00   0.0  0
 47V  CONST_12  C1   C2   C3   C4   180.00   0.0  0
 47V  CONST_13  O1   C10  C3   C4   180.00   0.0  0
 47V  CONST_14  N    C5   C6   C7   180.00   0.0  0
 47V  CONST_15  N    C5   C9   C8   180.00   0.0  0
 47V  CONST_16  C    C1   O1   C10  180.00   0.0  0
 47V  CONST_17  C1   O1   C10  C11  180.00   0.0  0
 47V  CONST_18  C2   C3   C10  C11  180.00   0.0  0
 47V  CONST_19  C    C1   C2   C3   180.00   0.0  0
 47V  CONST_20  H3   C8   C9   C5   180.00   0.0  0
 47V  CONST_21  H2   C7   C6   C5   180.00   0.0  0
 47V  CONST_22  H4   C9   C5   C6   180.00   0.0  0
 47V  CONST_23  H1   C6   C7   N1   180.00   0.0  0
 47V  CONST_24  H8   C2   C3   C10  180.00   0.0  0
 47V  CONST_25  C3   C4   N    C5   180.00   0.0  0
 47V  CONST_26  C9   C5   N    C4     0.00   0.0  0
 47V  CONST_27  C6   C5   N    C4   180.00   0.0  0
 47V  CONST_28  H12  N    C5   C6     0.00   0.0  0
 47V  CONST_29  O    C4   N    C5     0.00   0.0  0
 47V  Var_01    N    C4   C3   C10  163.25  30.0  2
 47V  Var_02    H5   C11  C10  C3    86.99  30.0  2
 47V  Var_03    H9   C    C1   C2   120.91  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
 47V  plan-1  C4   0.020
 47V  plan-1  C10  0.020
 47V  plan-1  C11  0.020
 47V  plan-1  C3   0.020
 47V  plan-1  C2   0.020
 47V  plan-1  O1   0.020
 47V  plan-1  C1   0.020
 47V  plan-1  C    0.020
 47V  plan-1  H8   0.020
 47V  plan-2  C5   0.020
 47V  plan-2  C6   0.020
 47V  plan-2  N1   0.020
 47V  plan-2  C7   0.020
 47V  plan-2  C8   0.020
 47V  plan-2  C9   0.020
 47V  plan-2  N    0.020
 47V  plan-2  H1   0.020
 47V  plan-2  H2   0.020
 47V  plan-2  H3   0.020
 47V  plan-2  H4   0.020
 47V  plan-3  C4   0.020
 47V  plan-3  C5   0.020
 47V  plan-3  O    0.020
 47V  plan-3  C3   0.020
 47V  plan-3  N    0.020
 47V  plan-3  H12  0.020

