# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu May  7 08:56:18 2020
#   Inital geometry file: a 66 line input string
#   Ligand name: (2E)-3-(3,4-dihydroxyphenyl)-2-iminopropanoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OC(=O)C(=N)Cc1ccc(O)c(O)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
 IM3  IM3  '(2E)-3-(3,4-dihydroxyphenyl)-2-iminopropanoic acid'  ligand  22  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 GRAND
;

data_comp_IM3
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
 IM3  O    O  O     -1  -0.593   6.1776   0.4467   0.8099
 IM3  C    C  C      0   0.396   5.9326  -0.7689   0.7627
 IM3  OXT  O  OC     0  -0.599   6.2433  -1.6481   1.5890
 IM3  CA   C  C      0   0.108   5.1759  -1.2835  -0.4632
 IM3  N    N  N      0  -0.584   5.5164  -0.8696  -1.6121
 IM3  CB   C  CH2    0  -0.598   4.0756  -2.2822  -0.2001
 IM3  CG   C  CR6    0   0.108   2.9535  -1.6427   0.5788
 IM3  CD2  C  CR16   0  -0.381   2.8881  -1.7600   1.9654
 IM3  CE2  C  CR6    0   0.305   1.8732  -1.1560   2.6910
 IM3  O14  O  OH1    0  -0.638   1.8513  -1.3073   4.0338
 IM3  CZ   C  CR6    0   0.238   0.8980  -0.4058   2.0224
 IM3  OH   O  OH1    0  -0.647  -0.0647   0.1520   2.7951
 IM3  CE1  C  CR16   0  -0.359   0.9624  -0.2790   0.6446
 IM3  CD1  C  CR16   0  -0.320   1.9831  -0.8915  -0.0726
 IM3  HN   H  H      0   0.320   4.9588  -1.3243  -2.3334
 IM3  HB1  H  HCH2   0   0.256   3.6952  -2.6686  -1.1489
 IM3  HB2  H  HCH2   0   0.265   4.4791  -3.1275   0.3588
 IM3  HD1  H  HCR6   0   0.246   2.0117  -0.7807  -1.1499
 IM3  HE1  H  HCR6   0   0.270   0.2068   0.2987   0.1238
 IM3  HOH  H  HOH1   0   0.480  -0.7054   0.6271   2.2554
 IM3  H14  H  HOH1   0   0.471   1.0808  -0.8670   4.4107
 IM3  HD2  H  HCR6   0   0.254   3.6436  -2.3263   2.4961

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
 IM3  O    C    deloc     1.241  0.020  1.241
 IM3  C    CA   single    1.530  0.020  1.530
 IM3  C    OXT  deloc     1.246  0.020  1.246
 IM3  CA   N    double    1.268  0.020  1.268
 IM3  CA   CB   single    1.509  0.020  1.509
 IM3  N    HN   single    0.890  0.020  1.040
 IM3  CB   CG   single    1.508  0.020  1.508
 IM3  CB   HB1  single    0.970  0.020  1.090
 IM3  CB   HB2  single    0.970  0.020  1.090
 IM3  CG   CD1  aromatic  1.389  0.020  1.389
 IM3  CG   CD2  aromatic  1.393  0.020  1.393
 IM3  CD2  CE2  aromatic  1.386  0.020  1.386
 IM3  CD2  HD2  single    0.930  0.020  1.080
 IM3  CE2  CZ   aromatic  1.400  0.020  1.400
 IM3  CE2  O14  single    1.351  0.020  1.351
 IM3  O14  H14  single    0.850  0.020  0.980
 IM3  CZ   CE1  aromatic  1.385  0.020  1.385
 IM3  CZ   OH   single    1.355  0.020  1.355
 IM3  OH   HOH  single    0.850  0.020  0.980
 IM3  CE1  CD1  aromatic  1.390  0.020  1.390
 IM3  CE1  HE1  single    0.930  0.020  1.080
 IM3  CD1  HD1  single    0.930  0.020  1.080

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
 IM3  CA   C    OXT  114.67  3.000
 IM3  OXT  C    O    128.08  3.000
 IM3  CA   C    O    117.24  3.000
 IM3  CB   CA   N    124.74  3.000
 IM3  CB   CA   C    116.34  3.000
 IM3  N    CA   C    118.91  3.000
 IM3  HN   N    CA   110.42  3.000
 IM3  HB2  CB   HB1  107.44  3.000
 IM3  HB2  CB   CG   109.83  3.000
 IM3  HB1  CB   CG   109.83  3.000
 IM3  HB2  CB   CA   109.42  3.000
 IM3  HB1  CB   CA   109.66  3.000
 IM3  CG   CB   CA   110.60  3.000
 IM3  CD1  CG   CD2  118.65  3.000
 IM3  CD2  CG   CB   120.88  3.000
 IM3  CD1  CG   CB   120.45  3.000
 IM3  HD2  CD2  CE2  118.82  3.000
 IM3  HD2  CD2  CG   119.93  3.000
 IM3  CE2  CD2  CG   121.25  3.000
 IM3  CZ   CE2  O14  121.54  3.000
 IM3  O14  CE2  CD2  118.89  3.000
 IM3  CZ   CE2  CD2  119.56  3.000
 IM3  H14  O14  CE2  110.50  3.000
 IM3  CE1  CZ   OH   124.25  3.000
 IM3  OH   CZ   CE2  116.31  3.000
 IM3  CE1  CZ   CE2  119.45  3.000
 IM3  HOH  OH   CZ   110.87  3.000
 IM3  HE1  CE1  CD1  119.92  3.000
 IM3  HE1  CE1  CZ   119.61  3.000
 IM3  CD1  CE1  CZ   120.47  3.000
 IM3  HD1  CD1  CE1  119.17  3.000
 IM3  HD1  CD1  CG   120.21  3.000
 IM3  CE1  CD1  CG   120.62  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
 IM3  CONST_01  CZ   CE1  CD1  CG     0.00   0.0  0
 IM3  CONST_02  CZ   CE2  CD2  CG     0.00   0.0  0
 IM3  CONST_03  CE1  CD1  CG   CD2    0.00   0.0  0
 IM3  CONST_04  CE1  CZ   CE2  CD2    0.00   0.0  0
 IM3  CONST_05  CD1  CG   CD2  CE2    0.00   0.0  0
 IM3  CONST_06  CD1  CE1  CZ   CE2    0.00   0.0  0
 IM3  CONST_07  CE1  CD1  CG   CB   180.00   0.0  0
 IM3  CONST_08  CE2  CD2  CG   CB   180.00   0.0  0
 IM3  CONST_09  O14  CE2  CD2  CG   180.00   0.0  0
 IM3  CONST_10  OH   CZ   CE2  CD2  180.00   0.0  0
 IM3  CONST_11  CE1  CZ   CE2  O14  180.00   0.0  0
 IM3  CONST_12  CD1  CE1  CZ   OH   180.00   0.0  0
 IM3  CONST_13  HE1  CE1  CD1  CG   180.00   0.0  0
 IM3  CONST_14  HD1  CD1  CG   CD2  180.00   0.0  0
 IM3  CONST_15  HD2  CD2  CE2  CZ   180.00   0.0  0
 IM3  Var_01    CD1  CG   CB   CA    82.27  30.0  2
 IM3  Var_02    CG   CB   CA   C     65.75  30.0  3
 IM3  Var_03    N    CA   C    O     44.01  30.0  2

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
 IM3  plan-1  CB   0.020
 IM3  plan-1  CG   0.020
 IM3  plan-1  CD2  0.020
 IM3  plan-1  CE2  0.020
 IM3  plan-1  O14  0.020
 IM3  plan-1  CZ   0.020
 IM3  plan-1  OH   0.020
 IM3  plan-1  CE1  0.020
 IM3  plan-1  CD1  0.020
 IM3  plan-1  HD1  0.020
 IM3  plan-1  HE1  0.020
 IM3  plan-1  HD2  0.020
 IM3  plan-2  O    0.020
 IM3  plan-2  C    0.020
 IM3  plan-2  OXT  0.020
 IM3  plan-2  CA   0.020
 IM3  plan-3  C    0.020
 IM3  plan-3  CA   0.020
 IM3  plan-3  N    0.020
 IM3  plan-3  CB   0.020
 IM3  plan-3  HN   0.020

