# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun Apr 26 15:05:59 2020
#   Inital geometry file: a 57 line input string
#   Ligand name: N,N'-ethane-1,2-diylbis(2-iodoacetamide)
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: ICC(=O)NCCNC(=O)CI
#
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
 EBC  EBC  N,N'-ethane-1,2-diylbis(2-iodoacetamide)  ligand  22  12  .  2022-03-18  2022-03-18
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_EBC
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
 EBC  O10  O  O     0  -0.412   2.6987  -0.4938  -1.7135
 EBC  C2   C  C     0   0.510   2.7401   0.2348  -0.7354
 EBC  C1   C  CH2   0  -0.722   3.9823   1.0169  -0.3745
 EBC  N3   N  NH1   0  -0.640   1.7026   0.4221   0.0893
 EBC  C4   C  CH2   0  -0.252   0.4384  -0.2580  -0.0983
 EBC  C5   C  CH2   0  -0.310  -0.5648   0.2354   0.9368
 EBC  N6   N  NH1   0  -0.601  -1.8409  -0.4227   0.7999
 EBC  C7   C  C     0   0.544  -2.7890   0.0015  -0.0479
 EBC  O9   O  O     0  -0.340  -2.6767   0.9926  -0.7509
 EBC  C8   C  CH2   0  -0.692  -4.0390  -0.8466  -0.0672
 EBC  H1   H  HCH2  0   0.334   3.8456   1.7255   0.4386
 EBC  I2   I  I     0   0.038   5.5332  -0.3585   0.2519
 EBC  H3   H  HCH2  0   0.345   4.3708   1.5340  -1.2490
 EBC  H4   H  HNH1  0   0.381   1.8226   1.0051   0.9024
 EBC  H5   H  HCH2  0   0.208   0.0644  -0.0675  -1.1061
 EBC  H6   H  HCH2  0   0.216   0.5723  -1.3386   0.0026
 EBC  H7   H  HCH2  0   0.202  -0.1943   0.0293   1.9415
 EBC  H8   H  HCH2  0   0.267  -0.7000   1.3145   0.8530
 EBC  H9   H  HNH1  0   0.402  -1.9907  -1.2693   1.3241
 EBC  H10  H  HCH2  0   0.302  -4.9228  -0.2147  -0.1098
 EBC  I    I  I     0  -0.110  -4.0567  -2.0277  -1.8839
 EBC  H12  H  HCH2  0   0.328  -4.1190  -1.5460   0.7605

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
 EBC  C5   C4   single  1.524  0.020  1.524
 EBC  C5   N6   single  1.442  0.020  1.442
 EBC  C4   N3   single  1.448  0.020  1.448
 EBC  N6   C7   single  1.341  0.020  1.341
 EBC  C8   C7   single  1.511  0.020  1.511
 EBC  N3   C2   single  1.339  0.020  1.339
 EBC  C7   O9   double  1.220  0.020  1.220
 EBC  O10  C2   double  1.220  0.020  1.220
 EBC  C2   C1   single  1.512  0.020  1.512
 EBC  C1   H1   single  0.970  0.020  1.090
 EBC  C1   I2   single  2.166  0.020  2.166
 EBC  C1   H3   single  0.970  0.020  1.090
 EBC  N3   H4   single  0.860  0.020  1.020
 EBC  C4   H5   single  0.970  0.020  1.090
 EBC  C4   H6   single  0.970  0.020  1.090
 EBC  C5   H7   single  0.970  0.020  1.090
 EBC  C5   H8   single  0.970  0.020  1.090
 EBC  N6   H9   single  0.860  0.020  1.020
 EBC  C8   H10  single  0.970  0.020  1.090
 EBC  C8   I    single  2.167  0.020  2.167
 EBC  C8   H12  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
 EBC  N3   C2  C1   114.67  3.000
 EBC  C1   C2  O10  121.88  3.000
 EBC  N3   C2  O10  123.44  3.000
 EBC  H3   C1  I2   106.19  3.000
 EBC  H3   C1  H1   109.66  3.000
 EBC  I2   C1  H1   106.72  3.000
 EBC  H3   C1  C2   110.33  3.000
 EBC  I2   C1  C2   109.20  3.000
 EBC  H1   C1  C2   114.36  3.000
 EBC  H4   N3  C4   118.71  3.000
 EBC  H4   N3  C2   119.07  3.000
 EBC  C4   N3  C2   122.09  3.000
 EBC  H6   C4  H5   107.43  3.000
 EBC  H6   C4  C5   109.76  3.000
 EBC  H5   C4  C5   110.18  3.000
 EBC  H6   C4  N3   110.20  3.000
 EBC  H5   C4  N3   109.68  3.000
 EBC  C5   C4  N3   109.56  3.000
 EBC  H8   C5  H7   107.45  3.000
 EBC  H8   C5  N6   109.54  3.000
 EBC  H7   C5  N6   107.56  3.000
 EBC  H8   C5  C4   110.48  3.000
 EBC  H7   C5  C4   109.94  3.000
 EBC  N6   C5  C4   111.74  3.000
 EBC  H9   N6  C7   119.34  3.000
 EBC  H9   N6  C5   117.77  3.000
 EBC  C7   N6  C5   122.77  3.000
 EBC  C8   C7  O9   121.65  3.000
 EBC  O9   C7  N6   123.79  3.000
 EBC  C8   C7  N6   114.56  3.000
 EBC  H12  C8  I    106.68  3.000
 EBC  H12  C8  H10  110.12  3.000
 EBC  I    C8  H10  106.10  3.000
 EBC  H12  C8  C7   114.37  3.000
 EBC  I    C8  C7   108.87  3.000
 EBC  H10  C8  C7   110.30  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
 EBC  CONST_01  C4  N3  C2  O10     0.00   0.0  0
 EBC  CONST_02  C4  N3  C2  C1    180.00   0.0  0
 EBC  CONST_03  C8  C7  N6  C5    180.00   0.0  0
 EBC  CONST_04  O9  C7  N6  C5      0.00   0.0  0
 EBC  CONST_05  H4  N3  C2  O10   180.00   0.0  0
 EBC  CONST_06  H9  N6  C7  O9    180.00   0.0  0
 EBC  Var_01    I2  C1  C2  O10   -68.28  30.0  3
 EBC  Var_02    C5  C4  N3  C2   -176.05  30.0  1
 EBC  Var_03    N6  C5  C4  N3   -179.46  30.0  1
 EBC  Var_04    C7  N6  C5  C4    -85.45  30.0  3
 EBC  Var_05    I   C8  C7  N6   -105.43  30.0  1

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
 EBC  plan-1  O10  0.020
 EBC  plan-1  C2   0.020
 EBC  plan-1  C1   0.020
 EBC  plan-1  N3   0.020
 EBC  plan-1  C4   0.020
 EBC  plan-1  H4   0.020
 EBC  plan-2  C5   0.020
 EBC  plan-2  N6   0.020
 EBC  plan-2  C7   0.020
 EBC  plan-2  O9   0.020
 EBC  plan-2  C8   0.020
 EBC  plan-2  H9   0.020

