# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Apr 28 07:18:26 2020
#   Inital geometry file: a 70 line input string
#   Ligand name: N-[(furan-3-yl)methyl]pyrrolidine-1-carboxamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: O=C(NCc1cocc1)N2CCCC2
#
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
 P93  P93  N-[(furan-3-yl)methyl]pyrrolidine-1-carboxamide  ligand  28  14  .  2021-08-19  2021-08-19  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_P93
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
 P93  O1   O  O     0  -0.560   1.2827  -2.1628   0.2315
 P93  C5   C  C     0   0.744   1.1461  -0.9556   0.0394
 P93  N1   N  NR5   0  -0.512   2.2004  -0.1095   0.0099
 P93  C9   C  CH2   0  -0.289   2.1252   1.3428  -0.0677
 P93  C8   C  CH2   0  -0.475   3.5329   1.7860   0.3176
 P93  C7   C  CH2   0  -0.482   4.4050   0.6335  -0.1706
 P93  C6   C  CH2   0  -0.249   3.5648  -0.5985   0.1467
 P93  N    N  NH1   0  -0.688  -0.0815  -0.3827  -0.1330
 P93  C4   C  CH2   0  -0.329  -1.2683  -1.2030  -0.2568
 P93  C3   C  CR5   0  -0.007  -2.4879  -0.3645  -0.0785
 P93  C    C  CR15  0  -0.381  -2.8475   0.4128   1.0710
 P93  C2   C  CR15  0  -0.036  -3.4864  -0.1747  -0.9730
 P93  O    O  O     0  -0.396  -4.4288   0.6457  -0.4658
 P93  C1   C  CR15  0   0.015  -4.0295   0.9970   0.7743
 P93  H1   H  HCH2  0   0.236   1.8737   1.6765  -1.0808
 P93  H2   H  HCH2  0   0.251   3.7975   2.7462  -0.1232
 P93  H3   H  HCH2  0   0.237   4.5654   0.7136  -1.2482
 P93  H4   H  HCH2  0   0.226   3.7570  -0.9548   1.1638
 P93  H5   H  HNH1  0   0.400  -0.1349   0.5255  -0.5661
 P93  H6   H  HCH2  0   0.240  -1.3135  -1.7175  -1.2230
 P93  H7   H  HCH2  0   0.254  -1.2370  -1.9777   0.5101
 P93  H8   H  HCR5  0   0.261  -2.2936   0.5128   1.9909
 P93  H9   H  HCR5  0   0.284  -3.6509  -0.5498  -1.9710
 P93  H10  H  HCR5  0   0.282  -4.6787   1.6604   1.3225
 P93  H11  H  HCH2  0   0.247   1.3692   1.7425   0.6117
 P93  H12  H  HCH2  0   0.239   3.6104   1.8840   1.4026
 P93  H13  H  HCH2  0   0.250   5.3821   0.6006   0.3099
 P93  H14  H  HCH2  0   0.240   3.7626  -1.4253  -0.5361

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
 P93  C1  C    aromatic  1.352  0.020  1.352
 P93  C1  O    aromatic  1.349  0.020  1.349
 P93  C   C3   aromatic  1.433  0.020  1.433
 P93  O   C2   aromatic  1.349  0.020  1.349
 P93  C3  C2   aromatic  1.354  0.020  1.354
 P93  C3  C4   single    1.491  0.020  1.491
 P93  C9  C8   single    1.525  0.020  1.525
 P93  C9  N1   single    1.456  0.020  1.456
 P93  C8  C7   single    1.526  0.020  1.526
 P93  N   C4   single    1.448  0.020  1.448
 P93  N   C5   single    1.366  0.020  1.366
 P93  N1  C5   single    1.352  0.020  1.352
 P93  N1  C6   single    1.456  0.020  1.456
 P93  C5  O1   double    1.230  0.020  1.230
 P93  C7  C6   single    1.525  0.020  1.525
 P93  C9  H1   single    0.970  0.020  1.090
 P93  C8  H2   single    0.970  0.020  1.090
 P93  C7  H3   single    0.970  0.020  1.090
 P93  C6  H4   single    0.970  0.020  1.090
 P93  N   H5   single    0.890  0.020  1.040
 P93  C4  H6   single    0.970  0.020  1.090
 P93  C4  H7   single    0.970  0.020  1.090
 P93  C   H8   single    0.930  0.020  1.080
 P93  C2  H9   single    0.930  0.020  1.080
 P93  C1  H10  single    0.930  0.020  1.080
 P93  C9  H11  single    0.970  0.020  1.090
 P93  C8  H12  single    0.970  0.020  1.090
 P93  C7  H13  single    0.970  0.020  1.090
 P93  C6  H14  single    0.970  0.020  1.090

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
 P93  N    C5  N1  115.83  3.000
 P93  N1   C5  O1  122.07  3.000
 P93  N    C5  O1  122.09  3.000
 P93  C6   N1  C9  112.85  3.000
 P93  C6   N1  C5  121.23  3.000
 P93  C9   N1  C5  125.80  3.000
 P93  H11  C9  H1  107.74  3.000
 P93  H11  C9  C8  112.04  3.000
 P93  H1   C9  C8  110.90  3.000
 P93  H11  C9  N1  111.57  3.000
 P93  H1   C9  N1  111.40  3.000
 P93  C8   C9  N1  103.22  3.000
 P93  H12  C8  H2  107.80  3.000
 P93  H12  C8  C7  110.20  3.000
 P93  H2   C8  C7  113.43  3.000
 P93  H12  C8  C9  110.03  3.000
 P93  H2   C8  C9  112.21  3.000
 P93  C7   C8  C9  103.13  3.000
 P93  H13  C7  H3  107.80  3.000
 P93  H13  C7  C6  112.21  3.000
 P93  H3   C7  C6  110.21  3.000
 P93  H13  C7  C8  113.23  3.000
 P93  H3   C7  C8  110.14  3.000
 P93  C6   C7  C8  103.23  3.000
 P93  H14  C6  H4  107.65  3.000
 P93  H14  C6  C7  112.49  3.000
 P93  H4   C6  C7  111.08  3.000
 P93  H14  C6  N1  111.46  3.000
 P93  H4   C6  N1  111.17  3.000
 P93  C7   C6  N1  103.03  3.000
 P93  H5   N   C4  115.49  3.000
 P93  H5   N   C5  118.69  3.000
 P93  C4   N   C5  120.66  3.000
 P93  H7   C4  H6  106.72  3.000
 P93  H7   C4  C3  109.81  3.000
 P93  H6   C4  C3  109.63  3.000
 P93  H7   C4  N   108.59  3.000
 P93  H6   C4  N   112.04  3.000
 P93  C3   C4  N   109.98  3.000
 P93  C2   C3  C   105.59  3.000
 P93  C2   C3  C4  127.09  3.000
 P93  C    C3  C4  127.31  3.000
 P93  H8   C   C1  126.61  3.000
 P93  H8   C   C3  127.27  3.000
 P93  C1   C   C3  106.13  3.000
 P93  H9   C2  O   116.93  3.000
 P93  H9   C2  C3  132.45  3.000
 P93  O    C2  C3  110.62  3.000
 P93  C1   O   C2  107.30  3.000
 P93  H10  C1  O   116.70  3.000
 P93  H10  C1  C   132.93  3.000
 P93  O    C1  C   110.37  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
 P93  CONST_01  O    C1  C   C3    0.00   0.0  0
 P93  CONST_02  C1   O   C2  C3    0.00   0.0  0
 P93  CONST_03  C2   O   C1  C     0.00   0.0  0
 P93  CONST_04  O    C2  C3  C     0.00   0.0  0
 P93  CONST_05  C1   C   C3  C2    0.00   0.0  0
 P93  CONST_06  C1   C   C3  C4  180.00   0.0  0
 P93  CONST_07  O    C2  C3  C4  180.00   0.0  0
 P93  CONST_08  H10  C1  C   C3  180.00   0.0  0
 P93  CONST_09  H9   C2  C3  C   180.00   0.0  0
 P93  CONST_10  H8   C   C3  C2  180.00   0.0  0
 P93  CONST_11  C9   N1  C5  O1  180.00   0.0  0
 P93  CONST_12  C6   N1  C5  O1    0.00   0.0  0
 P93  CONST_13  N    C5  N1  C9    0.00   0.0  0
 P93  CONST_14  N    C5  N1  C6  180.00   0.0  0
 P93  CONST_15  C4   N   C5  N1  180.00   0.0  0
 P93  CONST_17  C4   N   C5  O1    0.00   0.0  0
 P93  Var_01    C7   C8  C9  N1   30.39  30.0  1
 P93  Var_02    C8   C7  C6  N1   31.22  30.0  1
 P93  Var_03    C6   C7  C8  C9  -38.41  30.0  1
 P93  Var_04    C7   C6  N1  C9  -12.63  30.0  1
 P93  Var_05    C6   N1  C9  C8  -11.24  30.0  1
 P93  Var_06    C    C3  C4  N   -59.69  30.0  3
 P93  Var_07    C3   C4  N   C5  165.32  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
 P93  plan-1  C4   0.020
 P93  plan-1  C3   0.020
 P93  plan-1  C    0.020
 P93  plan-1  C2   0.020
 P93  plan-1  O    0.020
 P93  plan-1  C1   0.020
 P93  plan-1  H8   0.020
 P93  plan-1  H9   0.020
 P93  plan-1  H10  0.020
 P93  plan-2  O1   0.020
 P93  plan-2  C5   0.020
 P93  plan-2  N1   0.020
 P93  plan-2  C9   0.020
 P93  plan-2  C6   0.020
 P93  plan-2  N    0.020
 P93  plan-2  C4   0.020
 P93  plan-2  H5   0.020

