# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun Apr 26 00:04:41 2020
#   Inital geometry file: a 69 line input string
#   Ligand name: 2-methyl-N-(pyridin-4-yl)furan-3-carboxamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Cc1occc1C(=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
 NU4  NU4  2-methyl-N-(pyridin-4-yl)furan-3-carboxamide  ligand  25  15  .  2021-08-15  2021-08-15  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_NU4
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
 NU4  N1   N  NH1   0  -0.707  -0.4883  -0.4745   0.0088
 NU4  C4   C  CR15  0  -0.386   2.2609  -1.5012  -0.2432
 NU4  C5   C  CR5   0  -0.245   1.8612  -0.1301  -0.0839
 NU4  C6   C  C     0   0.539   0.5124   0.4351  -0.1812
 NU4  C7   C  CR6   0   0.412  -1.8569  -0.2769  -0.0458
 NU4  C8   C  CR16  0  -0.339  -2.4920   0.8777  -0.5033
 NU4  C10  C  CR16  0  -0.054  -4.0491  -1.1751   0.3384
 NU4  C11  C  CR16  0  -0.381  -2.6780  -1.3272   0.3776
 NU4  C2   C  CR5   0   0.356   3.0029   0.5810   0.1640
 NU4  C3   C  CR15  0  -0.041   3.5969  -1.5146  -0.0879
 NU4  C9   C  CR16  0  -0.072  -3.8775   0.9113  -0.5030
 NU4  N2   N  N     0  -0.409  -4.6627  -0.0746  -0.0899
 NU4  O1   O  O     0  -0.452   4.0488  -0.2624   0.1671
 NU4  O2   O  O     0  -0.403   0.3053   1.6138  -0.4208
 NU4  H1   H  HNH1  0   0.406  -0.2089  -1.3868   0.3436
 NU4  H2   H  HCR5  0   0.274   1.6280  -2.3471  -0.4636
 NU4  H3   H  HCR6  0   0.289  -1.9534   1.7399  -0.8573
 NU4  H4   H  HCR6  0   0.269  -4.6828  -1.9899   0.6713
 NU4  H5   H  HCH3  0   0.292   4.0348   2.1064   1.2320
 NU4  H6   H  HCH3  0   0.236   3.7273   2.4820  -0.4604
 NU4  H7   H  HCH3  0   0.278   2.4062   2.5479   0.6992
 NU4  H8   H  HCR6  0   0.252  -2.2523  -2.2528   0.7438
 NU4  H9   H  HCR5  0   0.320   4.3370  -2.2973  -0.1191
 NU4  H10  H  HCR6  0   0.274  -4.3735   1.8066  -0.8617
 NU4  C1   C  CH3   0  -0.708   3.3054   2.0055   0.4277

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
 NU4  N1   C7   single    1.384  0.020  1.384
 NU4  N1   C6   single    1.366  0.020  1.366
 NU4  C8   C7   aromatic  1.395  0.020  1.395
 NU4  C8   C9   aromatic  1.386  0.020  1.386
 NU4  C7   C11  aromatic  1.399  0.020  1.399
 NU4  C9   N2   aromatic  1.326  0.020  1.326
 NU4  C11  C10  aromatic  1.380  0.020  1.380
 NU4  N2   C10  aromatic  1.331  0.020  1.331
 NU4  C4   C3   aromatic  1.345  0.020  1.345
 NU4  C4   C5   aromatic  1.437  0.020  1.437
 NU4  C6   C5   single    1.466  0.020  1.466
 NU4  C6   O2   double    1.220  0.020  1.220
 NU4  C3   O1   aromatic  1.355  0.020  1.355
 NU4  C5   C2   aromatic  1.368  0.020  1.368
 NU4  O1   C2   aromatic  1.344  0.020  1.344
 NU4  C2   C1   single    1.480  0.020  1.480
 NU4  N1   H1   single    0.860  0.020  1.020
 NU4  C4   H2   single    0.930  0.020  1.080
 NU4  C8   H3   single    0.930  0.020  1.080
 NU4  C10  H4   single    0.930  0.020  1.080
 NU4  C1   H5   single    0.970  0.020  1.090
 NU4  C1   H6   single    0.970  0.020  1.090
 NU4  C1   H7   single    0.970  0.020  1.090
 NU4  C11  H8   single    0.930  0.020  1.080
 NU4  C3   H9   single    0.930  0.020  1.080
 NU4  C9   H10  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
 NU4  H1   N1   C7   114.53  3.000
 NU4  H1   N1   C6   116.40  3.000
 NU4  C7   N1   C6   128.61  3.000
 NU4  H2   C4   C3   126.75  3.000
 NU4  H2   C4   C5   127.40  3.000
 NU4  C3   C4   C5   105.84  3.000
 NU4  C2   C5   C6   125.44  3.000
 NU4  C2   C5   C4   106.49  3.000
 NU4  C6   C5   C4   128.06  3.000
 NU4  O2   C6   C5   122.79  3.000
 NU4  O2   C6   N1   123.11  3.000
 NU4  C5   C6   N1   114.10  3.000
 NU4  C11  C7   C8   116.97  3.000
 NU4  C11  C7   N1   117.47  3.000
 NU4  C8   C7   N1   125.55  3.000
 NU4  H3   C8   C9   118.74  3.000
 NU4  H3   C8   C7   122.89  3.000
 NU4  C9   C8   C7   118.37  3.000
 NU4  H4   C10  N2   116.79  3.000
 NU4  H4   C10  C11  119.27  3.000
 NU4  N2   C10  C11  123.94  3.000
 NU4  H8   C11  C10  119.64  3.000
 NU4  H8   C11  C7   120.90  3.000
 NU4  C10  C11  C7   119.46  3.000
 NU4  O1   C2   C1   116.40  3.000
 NU4  C1   C2   C5   134.69  3.000
 NU4  O1   C2   C5   108.90  3.000
 NU4  H9   C3   O1   116.58  3.000
 NU4  H9   C3   C4   133.32  3.000
 NU4  O1   C3   C4   110.10  3.000
 NU4  H10  C9   N2   116.48  3.000
 NU4  H10  C9   C8   118.50  3.000
 NU4  N2   C9   C8   125.02  3.000
 NU4  C9   N2   C10  116.23  3.000
 NU4  C3   O1   C2   108.66  3.000
 NU4  H7   C1   H6   107.79  3.000
 NU4  H7   C1   H5   108.88  3.000
 NU4  H6   C1   H5   107.51  3.000
 NU4  H7   C1   C2   110.89  3.000
 NU4  H6   C1   C2   110.72  3.000
 NU4  H5   C1   C2   110.93  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
 NU4  CONST_01  C2   O1   C3   C4     0.00   0.0  0
 NU4  CONST_02  O1   C2   C5   C4     0.00   0.0  0
 NU4  CONST_03  O1   C3   C4   C5     0.00   0.0  0
 NU4  CONST_04  C3   O1   C2   C5     0.00   0.0  0
 NU4  CONST_05  N2   C9   C8   C7     0.00   0.0  0
 NU4  CONST_06  N2   C10  C11  C7     0.00   0.0  0
 NU4  CONST_07  C10  C11  C7   C8     0.00   0.0  0
 NU4  CONST_08  C10  N2   C9   C8     0.00   0.0  0
 NU4  CONST_09  C9   C8   C7   C11    0.00   0.0  0
 NU4  CONST_10  C9   N2   C10  C11    0.00   0.0  0
 NU4  CONST_11  C3   C4   C5   C2     0.00   0.0  0
 NU4  CONST_12  C9   C8   C7   N1   180.00   0.0  0
 NU4  CONST_13  C10  C11  C7   N1   180.00   0.0  0
 NU4  CONST_14  C1   C2   C5   C4   180.00   0.0  0
 NU4  CONST_15  C3   C4   C5   C6   180.00   0.0  0
 NU4  CONST_16  O1   C2   C5   C6   180.00   0.0  0
 NU4  CONST_17  C3   O1   C2   C1   180.00   0.0  0
 NU4  CONST_18  H9   C3   C4   C5   180.00   0.0  0
 NU4  CONST_19  H10  C9   C8   C7   180.00   0.0  0
 NU4  CONST_20  H4   C10  C11  C7   180.00   0.0  0
 NU4  CONST_21  H8   C11  C7   C8   180.00   0.0  0
 NU4  CONST_22  H3   C8   C7   C11  180.00   0.0  0
 NU4  CONST_23  H2   C4   C5   C2   180.00   0.0  0
 NU4  CONST_24  C7   N1   C6   C5   180.00   0.0  0
 NU4  CONST_25  C8   C7   N1   C6     0.00   0.0  0
 NU4  CONST_26  C11  C7   N1   C6   180.00   0.0  0
 NU4  CONST_27  H1   N1   C7   C8   180.00   0.0  0
 NU4  CONST_28  O2   C6   N1   C7     0.00   0.0  0
 NU4  Var_01    C4   C5   C6   N1    21.66  30.0  2
 NU4  Var_02    H5   C1   C2   C5   137.43  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
 NU4  plan-1  C4   0.020
 NU4  plan-1  C5   0.020
 NU4  plan-1  C6   0.020
 NU4  plan-1  C2   0.020
 NU4  plan-1  C3   0.020
 NU4  plan-1  O1   0.020
 NU4  plan-1  H2   0.020
 NU4  plan-1  H9   0.020
 NU4  plan-1  C1   0.020
 NU4  plan-2  N1   0.020
 NU4  plan-2  C7   0.020
 NU4  plan-2  C8   0.020
 NU4  plan-2  C10  0.020
 NU4  plan-2  C11  0.020
 NU4  plan-2  C9   0.020
 NU4  plan-2  N2   0.020
 NU4  plan-2  H3   0.020
 NU4  plan-2  H4   0.020
 NU4  plan-2  H8   0.020
 NU4  plan-2  H10  0.020
 NU4  plan-3  N1   0.020
 NU4  plan-3  C5   0.020
 NU4  plan-3  C6   0.020
 NU4  plan-3  C7   0.020
 NU4  plan-3  O2   0.020
 NU4  plan-3  H1   0.020

