# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed May  6 21:04:08 2020
#   Inital geometry file: a 62 line input string
#   Ligand name: {3-[(iodoacetyl)amino]phenyl}boronic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OB(O)c1cccc(NC(=O)CI)c1
#
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
 IAP  IAP  '{3-[(iodoacetyl)amino]phenyl}boronic acid'  ligand  23  14  .  2022-03-22  2022-03-22
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_IAP
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
 IAP  B     B  B     0   0.512   0.6885   0.1320   5.4679
 IAP  O1    O  OH1   0  -0.634   0.0060   0.2939   6.6334
 IAP  O2    O  OH1   0  -0.635   2.0436   0.0762   5.3620
 IAP  C1    C  CR6   0  -0.070  -0.1522   0.0048   4.1463
 IAP  C2    C  CR16  0  -0.333  -1.5491   0.0279   4.1703
 IAP  C3    C  CR16  0  -0.223  -2.2700  -0.0796   2.9925
 IAP  C4    C  CR16  0  -0.331  -1.6331  -0.2104   1.7653
 IAP  C5    C  CR6   0   0.400  -0.2396  -0.2372   1.7217
 IAP  C6    C  CR16  0  -0.423   0.4797  -0.1306   2.9132
 IAP  N1    N  NH1   0  -0.738   0.5125  -0.3576   0.5448
 IAP  C7    C  C     0   0.560   0.0899  -0.5502  -0.7273
 IAP  O3    O  O     0  -0.444  -1.0694  -0.6586  -1.0659
 IAP  C8    C  CH2   0  -0.773   1.2621  -0.6063  -1.6931
 IAP  I     I  I     0   0.015   0.6386  -0.9850  -3.7089
 IAP  HO11  H  HOH1  0   0.485   0.5432   0.3630   7.4289
 IAP  HO21  H  HOH1  0   0.485   2.5350   0.1684   6.1842
 IAP  H21   H  HCR6  0   0.251  -2.0794   0.1312   5.1082
 IAP  H31   H  HCR6  0   0.257  -3.3520  -0.0616   3.0172
 IAP  H41   H  HCR6  0   0.282  -2.2238  -0.2877   0.8677
 IAP  H61   H  HCR6  0   0.267   1.5633  -0.1517   2.8667
 IAP  HN11  H  HNH1  0   0.423   1.5113  -0.3002   0.6807
 IAP  H81   H  HCH2  0   0.335   1.8031   0.3404  -1.6942
 IAP  H82   H  HCH2  0   0.333   1.9606  -1.3960  -1.4163

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
 IAP  B   O1    single    1.360  0.020  1.360
 IAP  B   O2    single    1.360  0.020  1.360
 IAP  B   C1    single    1.571  0.020  1.571
 IAP  O1  HO11  single    0.850  0.020  0.980
 IAP  O2  HO21  single    0.850  0.020  0.980
 IAP  C1  C2    aromatic  1.397  0.020  1.397
 IAP  C1  C6    aromatic  1.392  0.020  1.392
 IAP  C2  C3    aromatic  1.385  0.020  1.385
 IAP  C2  H21   single    0.930  0.020  1.080
 IAP  C3  C4    aromatic  1.389  0.020  1.389
 IAP  C3  H31   single    0.930  0.020  1.080
 IAP  C4  C5    aromatic  1.394  0.020  1.394
 IAP  C4  H41   single    0.930  0.020  1.080
 IAP  C5  C6    aromatic  1.396  0.020  1.396
 IAP  C5  N1    single    1.402  0.020  1.402
 IAP  C6  H61   single    0.930  0.020  1.080
 IAP  N1  C7    single    1.354  0.020  1.354
 IAP  N1  HN11  single    0.860  0.020  1.020
 IAP  C7  O3    double    1.213  0.020  1.213
 IAP  C7  C8    single    1.520  0.020  1.520
 IAP  C8  I     single    2.144  0.020  2.144
 IAP  C8  H81   single    0.970  0.020  1.090
 IAP  C8  H82   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
 IAP  C1    B   O2   117.65  3.000
 IAP  C1    B   O1   117.50  3.000
 IAP  O2    B   O1   124.85  3.000
 IAP  HO11  O1  B    115.89  3.000
 IAP  HO21  O2  B    115.99  3.000
 IAP  C6    C1  C2   118.07  3.000
 IAP  C6    C1  B    120.66  3.000
 IAP  C2    C1  B    121.27  3.000
 IAP  H21   C2  C3   119.30  3.000
 IAP  H21   C2  C1   120.41  3.000
 IAP  C3    C2  C1   120.29  3.000
 IAP  H31   C3  C4   118.69  3.000
 IAP  H31   C3  C2   119.97  3.000
 IAP  C4    C3  C2   121.34  3.000
 IAP  H41   C4  C5   121.37  3.000
 IAP  H41   C4  C3   119.44  3.000
 IAP  C5    C4  C3   119.19  3.000
 IAP  N1    C5  C6   116.54  3.000
 IAP  N1    C5  C4   124.34  3.000
 IAP  C6    C5  C4   119.13  3.000
 IAP  H61   C6  C5   118.47  3.000
 IAP  H61   C6  C1   119.55  3.000
 IAP  C5    C6  C1   121.98  3.000
 IAP  HN11  N1  C7   116.31  3.000
 IAP  HN11  N1  C5   114.38  3.000
 IAP  C7    N1  C5   129.30  3.000
 IAP  C8    C7  O3   123.82  3.000
 IAP  C8    C7  N1   111.19  3.000
 IAP  O3    C7  N1   124.99  3.000
 IAP  H82   C8  H81  108.14  3.000
 IAP  H82   C8  I    107.29  3.000
 IAP  H81   C8  I    107.26  3.000
 IAP  H82   C8  C7   111.07  3.000
 IAP  H81   C8  C7   110.56  3.000
 IAP  I     C8  C7   112.32  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
 IAP  CONST_01  C4    C3  C2  C1    0.00   0.0  0
 IAP  CONST_02  C4    C5  C6  C1    0.00   0.0  0
 IAP  CONST_03  C5    C6  C1  C2    0.00   0.0  0
 IAP  CONST_04  C5    C4  C3  C2    0.00   0.0  0
 IAP  CONST_05  C6    C1  C2  C3    0.00   0.0  0
 IAP  CONST_06  C6    C5  C4  C3    0.00   0.0  0
 IAP  CONST_07  C3    C2  C1  B   180.00   0.0  0
 IAP  CONST_08  C5    C6  C1  B   180.00   0.0  0
 IAP  CONST_09  N1    C5  C6  C1  180.00   0.0  0
 IAP  CONST_10  N1    C5  C4  C3  180.00   0.0  0
 IAP  CONST_11  H31   C3  C2  C1  180.00   0.0  0
 IAP  CONST_12  H61   C6  C1  C2  180.00   0.0  0
 IAP  CONST_13  H41   C4  C3  C2  180.00   0.0  0
 IAP  CONST_14  H21   C2  C3  C4  180.00   0.0  0
 IAP  CONST_15  C7    N1  C5  C4    0.00   0.0  0
 IAP  CONST_16  C7    N1  C5  C6  180.00   0.0  0
 IAP  CONST_17  HN11  N1  C5  C4  180.00   0.0  0
 IAP  CONST_18  O3    C7  N1  C5    0.00   0.0  0
 IAP  CONST_19  C8    C7  N1  C5  180.00   0.0  0
 IAP  Var_01    C2    C1  B   O1   -1.36  30.0  2
 IAP  Var_02    I     C8  C7  N1  177.82  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
 IAP  plan-1  B     0.020
 IAP  plan-1  C1    0.020
 IAP  plan-1  C2    0.020
 IAP  plan-1  C3    0.020
 IAP  plan-1  C4    0.020
 IAP  plan-1  C5    0.020
 IAP  plan-1  C6    0.020
 IAP  plan-1  N1    0.020
 IAP  plan-1  H21   0.020
 IAP  plan-1  H31   0.020
 IAP  plan-1  H41   0.020
 IAP  plan-1  H61   0.020
 IAP  plan-2  C5    0.020
 IAP  plan-2  N1    0.020
 IAP  plan-2  C7    0.020
 IAP  plan-2  O3    0.020
 IAP  plan-2  C8    0.020
 IAP  plan-2  HN11  0.020

