# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu May  7 13:40:39 2020
#   Inital geometry file: a 66 line input string
#   Ligand name: N-hydroxy-4-iodo-D-phenylalaninamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: N[C@H](Cc1ccc(I)cc1)C(=O)NO
#
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
 IPO  IPO  N-hydroxy-4-iodo-D-phenylalaninamide  ligand  25  14  .  2021-08-11  2021-08-11  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_IPO
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
 IPO  C1    C  CR6   0   0.159  -0.0265  -0.6683  -1.1834
 IPO  C2    C  CR16  0  -0.302  -1.2235  -0.3285  -0.5597
 IPO  C3    C  CR16  0  -0.210  -1.2835  -0.0802   0.8050
 IPO  C4    C  CR6   0  -0.237  -0.1221  -0.1765   1.5569
 IPO  I4    I  I     0   0.042  -0.1941   0.1871   3.6295
 IPO  C5    C  CR16  0  -0.214   1.0850  -0.5160   0.9636
 IPO  C6    C  CR16  0  -0.292   1.1221  -0.7552  -0.4034
 IPO  C1'   C  CH2   0  -0.526   0.0183  -0.9034  -2.6642
 IPO  C2'   C  CH1   0  -0.221   0.2435   0.3999  -3.4452
 IPO  N2'   N  NH2   0  -0.767   1.5314   0.9687  -3.1187
 IPO  C3'   C  C     0   0.512   0.0952   0.0948  -4.9353
 IPO  O3'   O  O     0  -0.480   0.9273  -0.5453  -5.5553
 IPO  N4'   N  NH1   0  -0.371  -1.0420   0.5652  -5.4702
 IPO  O4'   O  OH1   0  -0.543  -1.2769   0.4575  -6.8072
 IPO  H2    H  HCR6  0   0.258  -2.1333  -0.2593  -1.1447
 IPO  H3    H  HCR6  0   0.276  -2.2287   0.1798   1.2615
 IPO  H5    H  HCR6  0   0.276   1.9928  -0.5960   1.5467
 IPO  H6    H  HCR6  0   0.254   2.0653  -1.0246  -0.8615
 IPO  H1'1  H  HCH2  0   0.265  -0.9190  -1.3588  -2.9930
 IPO  H1'2  H  HCH2  0   0.259   0.8165  -1.6079  -2.9112
 IPO  H2'   H  HCH1  0   0.267  -0.5259   1.1161  -3.1391
 IPO  HN21  H  HNH2  0   0.344   2.2696   0.3886  -3.4997
 IPO  HN22  H  HNH2  0   0.357   1.6321   1.8790  -3.5501
 IPO  HN4   H  HNH1  0   0.418  -1.6523   1.2014  -4.9782
 IPO  HO4   H  HOH1  0   0.479  -1.8210  -0.3323  -6.9229

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
 IPO  C1   C2    aromatic  1.392  0.020  1.392
 IPO  C1   C6    aromatic  1.391  0.020  1.391
 IPO  C1   C1'   single    1.500  0.020  1.500
 IPO  C2   C3    aromatic  1.388  0.020  1.388
 IPO  C2   H2    single    0.930  0.020  1.080
 IPO  C3   C4    aromatic  1.387  0.020  1.387
 IPO  C3   H3    single    0.930  0.020  1.080
 IPO  C4   I4    single    2.105  0.020  2.105
 IPO  C4   C5    aromatic  1.387  0.020  1.387
 IPO  C5   C6    aromatic  1.388  0.020  1.388
 IPO  C5   H5    single    0.930  0.020  1.080
 IPO  C6   H6    single    0.930  0.020  1.080
 IPO  C1'  C2'   single    1.536  0.020  1.536
 IPO  C1'  H1'1  single    0.970  0.020  1.090
 IPO  C1'  H1'2  single    0.970  0.020  1.090
 IPO  C2'  N2'   single    1.445  0.020  1.445
 IPO  C2'  C3'   single    1.528  0.020  1.528
 IPO  C2'  H2'   single    0.970  0.020  1.090
 IPO  N2'  HN21  single    0.890  0.020  1.040
 IPO  N2'  HN22  single    0.890  0.020  1.040
 IPO  C3'  O3'   double    1.219  0.020  1.219
 IPO  C3'  N4'   single    1.342  0.020  1.342
 IPO  N4'  O4'   single    1.362  0.020  1.362
 IPO  N4'  HN4   single    0.860  0.020  1.020
 IPO  O4'  HO4   single    0.850  0.020  0.980

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
 IPO  C1'   C1   C6    121.27  3.000
 IPO  C1'   C1   C2    120.42  3.000
 IPO  C6    C1   C2    118.30  3.000
 IPO  H2    C2   C3    118.87  3.000
 IPO  H2    C2   C1    119.71  3.000
 IPO  C3    C2   C1    121.42  3.000
 IPO  H3    C3   C4    121.31  3.000
 IPO  H3    C3   C2    119.72  3.000
 IPO  C4    C3   C2    118.97  3.000
 IPO  C5    C4   I4    119.54  3.000
 IPO  C5    C4   C3    120.91  3.000
 IPO  I4    C4   C3    119.54  3.000
 IPO  H5    C5   C6    119.70  3.000
 IPO  H5    C5   C4    121.18  3.000
 IPO  C6    C5   C4    119.12  3.000
 IPO  H6    C6   C5    118.87  3.000
 IPO  H6    C6   C1    119.84  3.000
 IPO  C5    C6   C1    121.28  3.000
 IPO  H1'2  C1'  H1'1  106.85  3.000
 IPO  H1'2  C1'  C2'   108.96  3.000
 IPO  H1'1  C1'  C2'   109.05  3.000
 IPO  H1'2  C1'  C1    110.24  3.000
 IPO  H1'1  C1'  C1    109.68  3.000
 IPO  C2'   C1'  C1    111.92  3.000
 IPO  H2'   C2'  C3'   109.57  3.000
 IPO  H2'   C2'  N2'   107.80  3.000
 IPO  C3'   C2'  N2'   112.66  3.000
 IPO  H2'   C2'  C1'   108.05  3.000
 IPO  C3'   C2'  C1'   108.19  3.000
 IPO  N2'   C2'  C1'   110.47  3.000
 IPO  HN22  N2'  HN21  106.39  3.000
 IPO  HN22  N2'  C2'   110.26  3.000
 IPO  HN21  N2'  C2'   109.82  3.000
 IPO  N4'   C3'  O3'   124.03  3.000
 IPO  N4'   C3'  C2'   113.64  3.000
 IPO  O3'   C3'  C2'   122.31  3.000
 IPO  HN4   N4'  O4'   115.09  3.000
 IPO  HN4   N4'  C3'   122.61  3.000
 IPO  O4'   N4'  C3'   120.65  3.000
 IPO  HO4   O4'  N4'   106.22  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
 IPO  CONST_01  C4   C3   C2   C1     0.00   0.0  0
 IPO  CONST_02  C4   C5   C6   C1     0.00   0.0  0
 IPO  CONST_03  C5   C6   C1   C2     0.00   0.0  0
 IPO  CONST_04  C5   C4   C3   C2     0.00   0.0  0
 IPO  CONST_05  C6   C1   C2   C3     0.00   0.0  0
 IPO  CONST_06  C6   C5   C4   C3     0.00   0.0  0
 IPO  CONST_07  I4   C4   C3   C2   180.00   0.0  0
 IPO  CONST_08  C1'  C1   C2   C3   180.00   0.0  0
 IPO  CONST_09  C6   C5   C4   I4   180.00   0.0  0
 IPO  CONST_10  C1'  C1   C6   C5   180.00   0.0  0
 IPO  CONST_11  H3   C3   C2   C1   180.00   0.0  0
 IPO  CONST_12  H5   C5   C6   C1   180.00   0.0  0
 IPO  CONST_13  H6   C6   C1   C2   180.00   0.0  0
 IPO  CONST_14  H2   C2   C3   C4   180.00   0.0  0
 IPO  CONST_15  O4'  N4'  C3'  C2'  180.00   0.0  0
 IPO  CONST_16  O4'  N4'  C3'  O3'    0.00   0.0  0
 IPO  CONST_17  HN4  N4'  C3'  C2'    0.00   0.0  0
 IPO  Var_01    C2'  C1'  C1   C2    86.97  30.0  2

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
 IPO  chir_01  C2'  C1'  N2'  C3'  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
 IPO  plan-1  C1   0.020
 IPO  plan-1  C2   0.020
 IPO  plan-1  C3   0.020
 IPO  plan-1  C4   0.020
 IPO  plan-1  I4   0.020
 IPO  plan-1  C5   0.020
 IPO  plan-1  C6   0.020
 IPO  plan-1  C1'  0.020
 IPO  plan-1  H2   0.020
 IPO  plan-1  H3   0.020
 IPO  plan-1  H5   0.020
 IPO  plan-1  H6   0.020
 IPO  plan-2  C2'  0.020
 IPO  plan-2  C3'  0.020
 IPO  plan-2  O3'  0.020
 IPO  plan-2  N4'  0.020
 IPO  plan-2  O4'  0.020
 IPO  plan-2  HN4  0.020

