# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Jul 29 05:01:55 2022
#   Inital geometry file: a 64 line input string
#   Ligand name: 5-(furan-2-yl)-~{N}-methyl-1~{H}-pyrazole-3-carboxamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CNC(=O)c1cc([nH]n1)c2occc2
#
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
 7SL  7SL  "5-(furan-2-yl)-N-methyl-1H-pyrazole-3-carboxamide"
  ligand  23  14  .  2022-09-16  2022-09-16
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_7SL
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
 7SL  C10  C  CR15  0  -0.326  22.7509  -20.2844  24.4508
 7SL  C13  C  CR15  0  -0.483  23.1192  -25.0010  24.7951
 7SL  C01  C  CH3   0  -0.513  21.9229  -29.7687  25.6888
 7SL  C04  C  CR5   0   0.120  22.2890  -26.0668  25.1738
 7SL  C07  C  CR5   0   0.339  22.3270  -23.8817  24.9461
 7SL  C08  C  CR5   0   0.366  22.6132  -22.4892  24.7146
 7SL  C09  C  CR15  0  -0.365  21.8841  -21.3468  24.8355
 7SL  C11  C  CR15  0  -0.002  23.9322  -20.8618  24.1281
 7SL  N02  N  NH1   0  -0.636  21.7095  -28.3440  25.6120
 7SL  N05  N  N     0  -0.265  21.0879  -25.6409  25.5290
 7SL  N06  N  NR15  0  -0.503  21.1290  -24.3312  25.3845
 7SL  O12  O  O     0  -0.409  23.8578  -22.1980  24.2848
 7SL  O14  O  O     0  -0.484  23.7783  -27.8599  24.8472
 7SL  H1   H  HCR5  0   0.270  22.5218  -19.2322  24.4196
 7SL  H2   H  HCR5  0   0.275  24.1438  -25.0436  24.4676
 7SL  H3   H  HCH3  0   0.251  21.0089  -30.2347  26.0453
 7SL  H4   H  HCH3  0   0.238  22.1672  -30.1935  24.7144
 7SL  H5   H  HCH3  0   0.238  22.7270  -30.0198  26.3815
 7SL  H6   H  HCR5  0   0.269  20.8577  -21.2686  25.1576
 7SL  H7   H  HCR5  0   0.282  24.8748  -20.4676  23.7848
 7SL  H8   H  HNH1  0   0.406  20.8126  -27.9703  25.8761
 7SL  H9   H  HNR5  0   0.430  20.3085  -23.7833  25.5985
 7SL  C03  C  C     0   0.502  22.6611  -27.5009  25.1955

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
 7SL  C11  O12  aromatic  1.347  0.020  1.347
 7SL  C11  C10  aromatic  1.354  0.020  1.354
 7SL  O12  C08  aromatic  1.349  0.020  1.349
 7SL  O14  C03  double    1.224  0.020  1.224
 7SL  C10  C09  aromatic  1.424  0.020  1.424
 7SL  C08  C09  aromatic  1.361  0.020  1.361
 7SL  C08  C07  single    1.440  0.020  1.440
 7SL  C13  C07  aromatic  1.380  0.020  1.380
 7SL  C13  C04  aromatic  1.403  0.020  1.403
 7SL  C07  N06  aromatic  1.352  0.020  1.352
 7SL  C04  C03  single    1.482  0.020  1.482
 7SL  C04  N05  aromatic  1.323  0.020  1.323
 7SL  C03  N02  single    1.338  0.020  1.338
 7SL  N06  N05  aromatic  1.318  0.020  1.318
 7SL  N02  C01  single    1.443  0.020  1.443
 7SL  C10  H1   single    0.930  0.020  1.080
 7SL  C13  H2   single    0.930  0.020  1.080
 7SL  C01  H3   single    0.970  0.020  1.090
 7SL  C01  H4   single    0.970  0.020  1.090
 7SL  C01  H5   single    0.970  0.020  1.090
 7SL  C09  H6   single    0.930  0.020  1.080
 7SL  C11  H7   single    0.930  0.020  1.080
 7SL  N02  H8   single    0.860  0.020  1.020
 7SL  N06  H9   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
 7SL  H1   C10  C11  126.53  3.000
 7SL  H1   C10  C09  127.37  3.000
 7SL  C11  C10  C09  106.10  3.000
 7SL  H2   C13  C07  127.72  3.000
 7SL  H2   C13  C04  127.97  3.000
 7SL  C07  C13  C04  104.30  3.000
 7SL  H5   C01  H4   108.21  3.000
 7SL  H5   C01  H3   108.25  3.000
 7SL  H4   C01  H3   108.34  3.000
 7SL  H5   C01  N02  111.73  3.000
 7SL  H4   C01  N02  111.73  3.000
 7SL  H3   C01  N02  108.47  3.000
 7SL  N05  C04  C03  122.39  3.000
 7SL  N05  C04  C13  111.42  3.000
 7SL  C03  C04  C13  126.20  3.000
 7SL  N06  C07  C08  123.32  3.000
 7SL  N06  C07  C13  105.93  3.000
 7SL  C08  C07  C13  130.75  3.000
 7SL  O12  C08  C09  109.97  3.000
 7SL  C09  C08  C07  133.71  3.000
 7SL  O12  C08  C07  116.32  3.000
 7SL  H6   C09  C08  126.68  3.000
 7SL  H6   C09  C10  127.28  3.000
 7SL  C08  C09  C10  106.04  3.000
 7SL  H7   C11  O12  116.62  3.000
 7SL  H7   C11  C10  133.08  3.000
 7SL  O12  C11  C10  110.30  3.000
 7SL  H8   N02  C03  118.77  3.000
 7SL  H8   N02  C01  118.97  3.000
 7SL  C03  N02  C01  122.26  3.000
 7SL  N06  N05  C04  105.19  3.000
 7SL  H9   N06  N05  119.37  3.000
 7SL  H9   N06  C07  127.47  3.000
 7SL  N05  N06  C07  113.16  3.000
 7SL  C11  O12  C08  107.59  3.000
 7SL  O14  C03  N02  123.57  3.000
 7SL  N02  C03  C04  115.84  3.000
 7SL  O14  C03  C04  120.59  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
 7SL  CONST_01  C08  O12  C11  C10     0.00   0.0  0
 7SL  CONST_02  O12  C08  C09  C10     0.00   0.0  0
 7SL  CONST_03  C07  C08  C09  C10   180.00   0.0  0
 7SL  CONST_04  O12  C08  C07  C13     0.00   0.0  0
 7SL  CONST_05  C09  C08  C07  C13   180.00   0.0  0
 7SL  CONST_06  N05  N06  C07  C13     0.00   0.0  0
 7SL  CONST_07  N06  N05  C04  C13     0.00   0.0  0
 7SL  CONST_08  C08  C07  C13  C04   180.00   0.0  0
 7SL  CONST_09  N06  C07  C13  C04     0.00   0.0  0
 7SL  CONST_10  C07  N06  N05  C04     0.00   0.0  0
 7SL  CONST_11  C11  O12  C08  C07   180.00   0.0  0
 7SL  CONST_12  N05  C04  C13  C07     0.00   0.0  0
 7SL  CONST_13  C11  C10  C09  C08     0.00   0.0  0
 7SL  CONST_14  N05  N06  C07  C08   180.00   0.0  0
 7SL  CONST_15  O12  C11  C10  C09     0.00   0.0  0
 7SL  CONST_16  C11  O12  C08  C09     0.00   0.0  0
 7SL  CONST_17  N06  C07  C08  C09     0.00   0.0  0
 7SL  CONST_18  O12  C08  C07  N06   180.00   0.0  0
 7SL  CONST_19  C07  C13  C04  C03   180.00   0.0  0
 7SL  CONST_20  N06  N05  C04  C03   180.00   0.0  0
 7SL  CONST_21  H9   N06  C07  C13   180.00   0.0  0
 7SL  CONST_22  H9   N06  N05  C04   180.00   0.0  0
 7SL  CONST_23  H6   C09  C08  C07     0.00   0.0  0
 7SL  CONST_24  H7   C11  O12  C08   180.00   0.0  0
 7SL  CONST_25  H1   C10  C09  C08   180.00   0.0  0
 7SL  CONST_26  H2   C13  C07  C08     0.00   0.0  0
 7SL  CONST_27  H9   N06  C07  C08     0.00   0.0  0
 7SL  CONST_28  H7   C11  C10  C09   180.00   0.0  0
 7SL  CONST_29  H6   C09  C10  C11   180.00   0.0  0
 7SL  CONST_30  H2   C13  C04  N05   180.00   0.0  0
 7SL  CONST_31  H2   C13  C07  N06   180.00   0.0  0
 7SL  CONST_32  H1   C10  C11  O12   180.00   0.0  0
 7SL  CONST_33  H6   C09  C08  O12   180.00   0.0  0
 7SL  CONST_34  C04  C03  N02  C01   180.00   0.0  0
 7SL  CONST_35  H8   N02  C03  C04     0.00   0.0  0
 7SL  CONST_36  O14  C03  N02  C01     0.00   0.0  0
 7SL  CONST_37  H8   N02  C03  O14   180.00   0.0  0
 7SL  Var_01    O14  C03  C04  C13    -0.94  30.0  2
 7SL  Var_02    N02  C03  C04  C13   179.08  30.0  2
 7SL  Var_03    N05  C04  C03  N02    -0.70  30.0  2
 7SL  Var_04    O14  C03  C04  N05   179.27  30.0  2
 7SL  Var_05    H3   C01  N02  C03  -179.62  30.0  3
 7SL  Var_06    H4   C01  N02  C03   -60.27  30.0  3
 7SL  Var_07    H5   C01  N02  C03    61.14  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
 7SL  plan-1  C13  0.020
 7SL  plan-1  C04  0.020
 7SL  plan-1  C07  0.020
 7SL  plan-1  C08  0.020
 7SL  plan-1  N05  0.020
 7SL  plan-1  N06  0.020
 7SL  plan-1  H2   0.020
 7SL  plan-1  H9   0.020
 7SL  plan-1  C03  0.020
 7SL  plan-2  C10  0.020
 7SL  plan-2  C07  0.020
 7SL  plan-2  C08  0.020
 7SL  plan-2  C09  0.020
 7SL  plan-2  C11  0.020
 7SL  plan-2  O12  0.020
 7SL  plan-2  H1   0.020
 7SL  plan-2  H6   0.020
 7SL  plan-2  H7   0.020
 7SL  plan-3  C01  0.020
 7SL  plan-3  C04  0.020
 7SL  plan-3  N02  0.020
 7SL  plan-3  O14  0.020
 7SL  plan-3  H8   0.020
 7SL  plan-3  C03  0.020

