# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Apr  1 10:31:52 2020
#   Inital geometry file: a 105 line input string
#   Ligand name: N-{[(2R)-2,3-dihydroxypropyl]oxy}-3-[(2-fluoro-4-iodophenyl)amino]furo[3,2-c]pyridine-2-carboxamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OC[C@@H](O)CONC(=O)c1oc2ccncc2c1Nc3ccc(I)cc3F
#
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
 3V0  3V0  N-{[(2R)-2,3-dihydroxypropyl]oxy}-3-[(2-fluoro-4-iodophenyl)amino]furo[3,2-c]pyridine-2-carboxamide  ligand  42  27  .  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_3V0
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
 3V0  C1    C  CR16  0  -0.071   -0.1256   5.2482   0.5036
 3V0  F1    F  F     0  -0.299    0.6629  -1.1666  -2.8235
 3V0  I1    I  I     0   0.074    5.7407  -1.0188  -1.0973
 3V0  N1    N  N     0  -0.412    0.8450   4.5860  -0.1404
 3V0  O1    O  O     0  -0.465   -2.5290   2.5792   0.8825
 3V0  C2    C  CR16  0  -0.404   -1.3190   4.6879   0.9179
 3V0  N2    N  NH1   0  -0.380   -4.3738   0.5831   1.1369
 3V0  O2    O  O     0  -0.479   -2.9787  -0.8631   0.0799
 3V0  C3    C  CR16  0  -0.081    0.6898   3.3012  -0.3963
 3V0  O3    O  O2    0  -0.379   -5.2504  -0.4079   1.4451
 3V0  C4    C  CR56  0  -0.069   -0.4626   2.6142  -0.0106
 3V0  O4    O  OH1   0  -0.655   -6.5533  -2.8471   1.0591
 3V0  C5    C  CR56  0   0.465   -1.4637   3.3423   0.6316
 3V0  O5    O  OH1   0  -0.667   -9.3061  -2.6551   0.4104
 3V0  C6    C  CR5   0   0.124   -2.2318   1.3194   0.4182
 3V0  C7    C  CR5   0   0.237   -0.9839   1.2735  -0.1385
 3V0  C8    C  C     0   0.507   -3.2116   0.2494   0.5369
 3V0  C9    C  CR6   0   0.142    0.9581  -0.0494  -0.7848
 3V0  C10   C  CR16  0  -0.286    1.8345   0.3488   0.2204
 3V0  C11   C  CR16  0  -0.229    3.1948   0.0909   0.1323
 3V0  C12   C  CR6   0  -0.226    3.6873  -0.6080  -0.9586
 3V0  C13   C  CR16  0  -0.373    2.8369  -1.0493  -1.9636
 3V0  C14   C  CR6   0   0.497    1.4948  -0.7556  -1.8588
 3V0  C15   C  CH2   0  -0.155   -6.2861  -0.5039   0.4699
 3V0  C16   C  CH1   0  -0.055   -7.2212  -1.6189   0.9063
 3V0  C17   C  CH2   0  -0.164   -8.3878  -1.7032  -0.0662
 3V0  H1    H  HCR6  0   0.279    0.0615   6.2981   0.6939
 3V0  H2    H  HCR6  0   0.293   -2.0785   5.2687   1.4217
 3V0  HN2   H  HNH1  0   0.421   -4.4991   1.4335   1.6697
 3V0  H3    H  HCR6  0   0.274    1.4946   2.8069  -0.9264
 3V0  HN3   H  HNH1  0   0.412   -1.0304  -0.5804  -0.9102
 3V0  HO4   H  HOH1  0   0.444   -6.2138  -3.1258   0.2014
 3V0  HO5   H  HOH1  0   0.457  -10.0058  -2.7468  -0.2422
 3V0  H10   H  HCR6  0   0.302    1.4539   0.8612   1.0944
 3V0  H11   H  HCR6  0   0.287    3.8464   0.4232   0.9282
 3V0  H13   H  HCR6  0   0.304    3.1948  -1.5974  -2.8250
 3V0  H15   H  HCH2  0   0.231   -6.8353   0.4408   0.4056
 3V0  H15A  H  HCH2  0   0.225   -5.8611  -0.7177  -0.5174
 3V0  H16   H  HCH1  0   0.241   -7.6167  -1.3706   1.8972
 3V0  H17   H  HCH2  0   0.199   -8.0063  -1.9701  -1.0625
 3V0  H17A  H  HCH2  0   0.202   -8.8434  -0.7086  -0.1588
 3V0  N3    N  NH1   0  -0.768   -0.4106   0.2038  -0.7584

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
 3V0  N1   C1    aromatic  1.340  0.020  1.340
 3V0  C1   C2    aromatic  1.382  0.020  1.382
 3V0  C1   H1    single    0.930  0.020  1.080
 3V0  F1   C14   single    1.339  0.020  1.339
 3V0  I1   C12   single    2.099  0.020  2.099
 3V0  C3   N1    aromatic  1.319  0.020  1.319
 3V0  C6   O1    aromatic  1.375  0.020  1.375
 3V0  C5   O1    aromatic  1.334  0.020  1.334
 3V0  C5   C2    aromatic  1.383  0.020  1.383
 3V0  C2   H2    single    0.930  0.020  1.080
 3V0  C8   N2    single    1.350  0.020  1.350
 3V0  O3   N2    single    1.358  0.020  1.358
 3V0  N2   HN2   single    0.890  0.020  1.040
 3V0  O2   C8    double    1.225  0.020  1.225
 3V0  C3   C4    aromatic  1.396  0.020  1.396
 3V0  C3   H3    single    0.930  0.020  1.080
 3V0  C9   N3    single    1.392  0.020  1.392
 3V0  N3   C7    single    1.363  0.020  1.363
 3V0  N3   HN3   single    0.890  0.020  1.040
 3V0  O3   C15   single    1.426  0.020  1.426
 3V0  C7   C4    aromatic  1.444  0.020  1.444
 3V0  C4   C5    aromatic  1.395  0.020  1.395
 3V0  O4   C16   single    1.406  0.020  1.406
 3V0  O4   HO4   single    0.850  0.020  0.980
 3V0  O5   C17   single    1.406  0.020  1.406
 3V0  O5   HO5   single    0.850  0.020  0.980
 3V0  C7   C6    aromatic  1.367  0.020  1.367
 3V0  C8   C6    single    1.456  0.020  1.456
 3V0  C14  C9    aromatic  1.393  0.020  1.393
 3V0  C9   C10   aromatic  1.392  0.020  1.392
 3V0  C11  C10   aromatic  1.387  0.020  1.387
 3V0  C10  H10   single    0.930  0.020  1.080
 3V0  C12  C11   aromatic  1.386  0.020  1.386
 3V0  C11  H11   single    0.930  0.020  1.080
 3V0  C13  C12   aromatic  1.389  0.020  1.389
 3V0  C13  C14   aromatic  1.378  0.020  1.378
 3V0  C13  H13   single    0.930  0.020  1.080
 3V0  C16  C15   single    1.519  0.020  1.519
 3V0  C15  H15   single    0.970  0.020  1.090
 3V0  C15  H15A  single    0.970  0.020  1.090
 3V0  C16  C17   single    1.521  0.020  1.521
 3V0  C16  H16   single    0.970  0.020  1.090
 3V0  C17  H17   single    0.970  0.020  1.090
 3V0  C17  H17A  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
 3V0  H1    C1   C2   119.31  3.000
 3V0  H1    C1   N1   116.00  3.000
 3V0  C2    C1   N1   124.70  3.000
 3V0  C3    N1   C1   119.30  3.000
 3V0  C6    O1   C5   106.73  3.000
 3V0  H2    C2   C5   123.07  3.000
 3V0  H2    C2   C1   121.92  3.000
 3V0  C5    C2   C1   115.00  3.000
 3V0  HN2   N2   C8   123.28  3.000
 3V0  HN2   N2   O3   114.45  3.000
 3V0  C8    N2   O3   118.43  3.000
 3V0  H3    C3   C4   121.61  3.000
 3V0  H3    C3   N1   116.87  3.000
 3V0  C4    C3   N1   121.52  3.000
 3V0  C15   O3   N2   111.26  3.000
 3V0  C7    C4   C5   105.45  3.000
 3V0  C5    C4   C3   117.57  3.000
 3V0  C7    C4   C3   136.92  3.000
 3V0  HO4   O4   C16  108.85  3.000
 3V0  C4    C5   C2   121.88  3.000
 3V0  C4    C5   O1   111.17  3.000
 3V0  C2    C5   O1   126.94  3.000
 3V0  HO5   O5   C17  108.05  3.000
 3V0  C8    C6   C7   128.53  3.000
 3V0  C8    C6   O1   120.03  3.000
 3V0  C7    C6   O1   111.44  3.000
 3V0  C6    C7   C4   105.20  3.000
 3V0  C6    C7   N3   126.55  3.000
 3V0  C4    C7   N3   128.11  3.000
 3V0  C6    C8   O2   120.61  3.000
 3V0  C6    C8   N2   115.73  3.000
 3V0  O2    C8   N2   123.64  3.000
 3V0  C14   C9   C10  117.34  3.000
 3V0  C10   C9   N3   123.60  3.000
 3V0  C14   C9   N3   119.06  3.000
 3V0  H10   C10  C11  118.95  3.000
 3V0  H10   C10  C9   119.82  3.000
 3V0  C11   C10  C9   121.23  3.000
 3V0  H11   C11  C12  121.36  3.000
 3V0  H11   C11  C10  119.15  3.000
 3V0  C12   C11  C10  119.48  3.000
 3V0  C13   C12  C11  120.82  3.000
 3V0  C13   C12  I1   119.29  3.000
 3V0  C11   C12  I1   119.89  3.000
 3V0  H13   C13  C14  119.39  3.000
 3V0  H13   C13  C12  122.33  3.000
 3V0  C14   C13  C12  118.28  3.000
 3V0  C13   C14  C9   122.82  3.000
 3V0  C13   C14  F1   119.02  3.000
 3V0  C9    C14  F1   118.16  3.000
 3V0  H15A  C15  H15  108.06  3.000
 3V0  H15A  C15  C16  110.75  3.000
 3V0  H15   C15  C16  109.96  3.000
 3V0  H15A  C15  O3   110.34  3.000
 3V0  H15   C15  O3   110.28  3.000
 3V0  C16   C15  O3   107.46  3.000
 3V0  H16   C16  C17  108.30  3.000
 3V0  H16   C16  C15  108.41  3.000
 3V0  C17   C16  C15  109.21  3.000
 3V0  H16   C16  O4   105.73  3.000
 3V0  C17   C16  O4   112.66  3.000
 3V0  C15   C16  O4   112.33  3.000
 3V0  H17A  C17  H17  106.71  3.000
 3V0  H17A  C17  C16  108.78  3.000
 3V0  H17   C17  C16  109.06  3.000
 3V0  H17A  C17  O5   111.78  3.000
 3V0  H17   C17  O5   111.68  3.000
 3V0  C16   C17  O5   108.77  3.000
 3V0  HN3   N3   C9   117.31  3.000
 3V0  HN3   N3   C7   114.79  3.000
 3V0  C9    N3   C7   124.40  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
 3V0  CONST_01  C4   C3   N1   C1      0.00   0.0  0
 3V0  CONST_02  O1   C5   C2   C1    180.00   0.0  0
 3V0  CONST_03  C4   C5   C2   C1      0.00   0.0  0
 3V0  CONST_04  C5   C2   C1   N1      0.00   0.0  0
 3V0  CONST_05  C7   C4   C3   N1    180.00   0.0  0
 3V0  CONST_06  C5   C4   C3   N1      0.00   0.0  0
 3V0  CONST_07  C4   C7   C6   O1      0.00   0.0  0
 3V0  CONST_08  C3   C4   C5   O1    180.00   0.0  0
 3V0  CONST_09  C7   C4   C5   O1      0.00   0.0  0
 3V0  CONST_10  C3   N1   C1   C2      0.00   0.0  0
 3V0  CONST_11  C6   O1   C5   C2    180.00   0.0  0
 3V0  CONST_12  C3   C4   C5   C2      0.00   0.0  0
 3V0  CONST_13  C7   C4   C5   C2    180.00   0.0  0
 3V0  CONST_14  C6   C7   C4   C3    180.00   0.0  0
 3V0  CONST_15  C6   O1   C5   C4      0.00   0.0  0
 3V0  CONST_16  C7   C6   O1   C5      0.00   0.0  0
 3V0  CONST_17  C6   C7   C4   C5      0.00   0.0  0
 3V0  CONST_18  C12  C13  C14  C9      0.00   0.0  0
 3V0  CONST_19  C12  C11  C10  C9      0.00   0.0  0
 3V0  CONST_20  C13  C14  C9   C10     0.00   0.0  0
 3V0  CONST_21  C13  C12  C11  C10     0.00   0.0  0
 3V0  CONST_22  C14  C9   C10  C11     0.00   0.0  0
 3V0  CONST_23  C14  C13  C12  C11     0.00   0.0  0
 3V0  CONST_24  C10  C9   C14  F1    180.00   0.0  0
 3V0  CONST_25  C12  C13  C14  F1    180.00   0.0  0
 3V0  CONST_26  C10  C11  C12  I1    180.00   0.0  0
 3V0  CONST_27  C14  C13  C12  I1    180.00   0.0  0
 3V0  CONST_28  N3   C7   C6   O1    180.00   0.0  0
 3V0  CONST_29  N3   C7   C4   C3      0.00   0.0  0
 3V0  CONST_30  C13  C14  C9   N3    180.00   0.0  0
 3V0  CONST_31  C11  C10  C9   N3    180.00   0.0  0
 3V0  CONST_32  C5   C4   C7   N3    180.00   0.0  0
 3V0  CONST_33  C8   C6   C7   C4    180.00   0.0  0
 3V0  CONST_34  C8   C6   O1   C5    180.00   0.0  0
 3V0  CONST_35  H3   C3   N1   C1    180.00   0.0  0
 3V0  CONST_36  H2   C2   C1   N1    180.00   0.0  0
 3V0  CONST_37  H1   C1   N1   C3    180.00   0.0  0
 3V0  CONST_38  H13  C13  C14  C9    180.00   0.0  0
 3V0  CONST_39  H11  C11  C10  C9    180.00   0.0  0
 3V0  CONST_40  H10  C10  C11  C12   180.00   0.0  0
 3V0  CONST_41  C6   C8   N2   O3    180.00   0.0  0
 3V0  CONST_42  HN2  N2   C8   C6      0.00   0.0  0
 3V0  CONST_43  O3   N2   C8   O2      0.00   0.0  0
 3V0  Var_01    C9   N3   C7   C4     34.81  30.0  2
 3V0  Var_02    C14  C9   N3   C7   -151.92  30.0  3
 3V0  Var_03    N2   C8   C6   O1     -1.10  30.0  2
 3V0  Var_04    C16  C15  O3   N2   -179.27  30.0  3

loop_
_chem_comp_chir.comp_id
_chem_comp_chir.id
_chem_comp_chir.atom_id_centre
_chem_comp_chir.atom_id_1
_chem_comp_chir.atom_id_2
_chem_comp_chir.atom_id_3
_chem_comp_chir.volume_sign
 3V0  chir_01  C16  O4  C15  C17  negativ

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
 3V0  plan-1  F1   0.020
 3V0  plan-1  I1   0.020
 3V0  plan-1  C9   0.020
 3V0  plan-1  C10  0.020
 3V0  plan-1  C11  0.020
 3V0  plan-1  C12  0.020
 3V0  plan-1  C13  0.020
 3V0  plan-1  C14  0.020
 3V0  plan-1  H10  0.020
 3V0  plan-1  H11  0.020
 3V0  plan-1  H13  0.020
 3V0  plan-1  N3   0.020
 3V0  plan-2  C1   0.020
 3V0  plan-2  N1   0.020
 3V0  plan-2  O1   0.020
 3V0  plan-2  C2   0.020
 3V0  plan-2  C3   0.020
 3V0  plan-2  C4   0.020
 3V0  plan-2  C5   0.020
 3V0  plan-2  C6   0.020
 3V0  plan-2  C7   0.020
 3V0  plan-2  C8   0.020
 3V0  plan-2  H1   0.020
 3V0  plan-2  H2   0.020
 3V0  plan-2  H3   0.020
 3V0  plan-2  N3   0.020
 3V0  plan-3  N2   0.020
 3V0  plan-3  O2   0.020
 3V0  plan-3  O3   0.020
 3V0  plan-3  C6   0.020
 3V0  plan-3  C8   0.020
 3V0  plan-3  HN2  0.020

