# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun Apr 26 16:00:59 2020
#   Inital geometry file: a 66 line input string
#   Ligand name: 2-iodo-N-propan-2-yl-benzamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(C)NC(=O)c1ccccc1I
#
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
 EBM  EBM  2-iodo-N-propan-2-yl-benzamide  ligand  25  13  .  2021-08-08  2021-08-08  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_EBM
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
 EBM  I     I  I     0   0.067  -1.3988   0.6373   1.6632
 EBM  N     N  NH1   0  -0.609   2.5078  -0.1625   0.1340
 EBM  O     O  O     0  -0.473   0.8789   1.1374  -0.7563
 EBM  C1    C  CR6   0  -0.258  -0.8612  -1.0541   0.5272
 EBM  C2    C  CR6   0   0.012   0.3357  -1.1018  -0.1821
 EBM  C3    C  CR16  0  -0.256   0.6522  -2.2695  -0.8738
 EBM  C4    C  CR16  0  -0.242  -0.2059  -3.3584  -0.8686
 EBM  C5    C  CR16  0  -0.246  -1.3914  -3.2944  -0.1534
 EBM  C6    C  CR16  0  -0.223  -1.7190  -2.1447   0.5531
 EBM  C7    C  C     0   0.484   1.2622   0.0739  -0.2942
 EBM  C8    C  CH1   0  -0.096   3.5986   0.7962   0.0342
 EBM  C9    C  CH3   0  -0.666   4.5148   0.6434   1.2389
 EBM  C10   C  CH3   0  -0.644   4.3542   0.6274  -1.2790
 EBM  HN    H  HNH1  0   0.406   2.7245  -1.0788   0.4961
 EBM  H3    H  HCR6  0   0.273   1.5764  -2.3179  -1.4366
 EBM  H4    H  HCR6  0   0.271   0.0529  -4.2513  -1.4216
 EBM  H5    H  HCR6  0   0.274  -2.0683  -4.1380  -0.1359
 EBM  H6    H  HCR6  0   0.283  -2.6402  -2.1103   1.1185
 EBM  H8    H  HCH1  0   0.248   3.1509   1.7910   0.0587
 EBM  H9    H  HCH3  0   0.226   4.9822  -0.3438   1.2574
 EBM  H9A   H  HCH3  0   0.240   5.3125   1.3845   1.2004
 EBM  H9B   H  HCH3  0   0.241   3.9697   0.7807   2.1728
 EBM  H10   H  HCH3  0   0.222   4.8195  -0.3585  -1.3353
 EBM  H10A  H  HCH3  0   0.236   3.6880   0.7402  -2.1346
 EBM  H10B  H  HCH3  0   0.231   5.1423   1.3764  -1.3652

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
 EBM  I    C1    single    2.107  0.020  2.107
 EBM  N    C7    single    1.338  0.020  1.338
 EBM  N    C8    single    1.456  0.020  1.456
 EBM  O    C7    double    1.221  0.020  1.221
 EBM  C1   C2    aromatic  1.392  0.020  1.392
 EBM  C1   C6    aromatic  1.388  0.020  1.388
 EBM  C2   C3    aromatic  1.394  0.020  1.394
 EBM  C2   C7    single    1.501  0.020  1.501
 EBM  C3   C4    aromatic  1.386  0.020  1.386
 EBM  C4   C5    aromatic  1.386  0.020  1.386
 EBM  C5   C6    aromatic  1.389  0.020  1.389
 EBM  C8   C9    single    1.521  0.020  1.521
 EBM  C8   C10   single    1.524  0.020  1.524
 EBM  N    HN    single    0.860  0.020  1.020
 EBM  C3   H3    single    0.930  0.020  1.080
 EBM  C4   H4    single    0.930  0.020  1.080
 EBM  C5   H5    single    0.930  0.020  1.080
 EBM  C6   H6    single    0.930  0.020  1.080
 EBM  C8   H8    single    0.970  0.020  1.090
 EBM  C9   H9    single    0.970  0.020  1.090
 EBM  C9   H9A   single    0.970  0.020  1.090
 EBM  C9   H9B   single    0.970  0.020  1.090
 EBM  C10  H10   single    0.970  0.020  1.090
 EBM  C10  H10A  single    0.970  0.020  1.090
 EBM  C10  H10B  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
 EBM  HN    N    C8    117.51  3.000
 EBM  HN    N    C7    118.38  3.000
 EBM  C8    N    C7    124.00  3.000
 EBM  C6    C1   C2    120.93  3.000
 EBM  C6    C1   I     117.58  3.000
 EBM  C2    C1   I     121.44  3.000
 EBM  C7    C2   C3    118.62  3.000
 EBM  C7    C2   C1    122.82  3.000
 EBM  C3    C2   C1    118.48  3.000
 EBM  H3    C3   C4    119.67  3.000
 EBM  H3    C3   C2    119.28  3.000
 EBM  C4    C3   C2    121.04  3.000
 EBM  H4    C4   C5    120.43  3.000
 EBM  H4    C4   C3    119.89  3.000
 EBM  C5    C4   C3    119.68  3.000
 EBM  H5    C5   C6    119.33  3.000
 EBM  H5    C5   C4    120.50  3.000
 EBM  C6    C5   C4    120.17  3.000
 EBM  H6    C6   C5    119.56  3.000
 EBM  H6    C6   C1    120.75  3.000
 EBM  C5    C6   C1    119.69  3.000
 EBM  C2    C7   O     121.10  3.000
 EBM  C2    C7   N     114.35  3.000
 EBM  O     C7   N     124.55  3.000
 EBM  H8    C8   C10   108.89  3.000
 EBM  H8    C8   C9    108.72  3.000
 EBM  C10   C8   C9    111.87  3.000
 EBM  H8    C8   N     106.95  3.000
 EBM  C10   C8   N     110.95  3.000
 EBM  C9    C8   N     109.32  3.000
 EBM  H9B   C9   H9A   108.10  3.000
 EBM  H9B   C9   H9    108.26  3.000
 EBM  H9A   C9   H9    107.58  3.000
 EBM  H9B   C9   C8    111.39  3.000
 EBM  H9A   C9   C8    110.16  3.000
 EBM  H9    C9   C8    111.22  3.000
 EBM  H10B  C10  H10A  107.97  3.000
 EBM  H10B  C10  H10   107.95  3.000
 EBM  H10A  C10  H10   108.26  3.000
 EBM  H10B  C10  C8    110.50  3.000
 EBM  H10A  C10  C8    111.20  3.000
 EBM  H10   C10  C8    110.84  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
 EBM  CONST_01  C4   C3   C2  C1    0.00   0.0  0
 EBM  CONST_02  C4   C5   C6  C1    0.00   0.0  0
 EBM  CONST_03  C5   C6   C1  C2    0.00   0.0  0
 EBM  CONST_04  C5   C4   C3  C2    0.00   0.0  0
 EBM  CONST_05  C6   C1   C2  C3    0.00   0.0  0
 EBM  CONST_06  C6   C5   C4  C3    0.00   0.0  0
 EBM  CONST_07  C3   C2   C1  I   180.00   0.0  0
 EBM  CONST_08  C5   C6   C1  I   180.00   0.0  0
 EBM  CONST_09  C7   C2   C3  C4  180.00   0.0  0
 EBM  CONST_10  C7   C2   C1  C6  180.00   0.0  0
 EBM  CONST_11  H3   C3   C2  C1  180.00   0.0  0
 EBM  CONST_12  H5   C5   C6  C1  180.00   0.0  0
 EBM  CONST_13  H6   C6   C1  C2  180.00   0.0  0
 EBM  CONST_14  H4   C4   C3  C2  180.00   0.0  0
 EBM  CONST_15  C8   N    C7  C2  180.00   0.0  0
 EBM  CONST_16  HN   N    C7  C2    0.00   0.0  0
 EBM  CONST_17  C8   N    C7  O     0.00   0.0  0
 EBM  Var_01    C1   C2   C7  N   123.25  30.0  3
 EBM  Var_02    C9   C8   N   C7  145.76  30.0  3
 EBM  Var_03    H9   C9   C8  N    63.29  30.0  3
 EBM  Var_04    H10  C10  C8  N   -62.79  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
 EBM  plan-1  I   0.020
 EBM  plan-1  C1  0.020
 EBM  plan-1  C2  0.020
 EBM  plan-1  C3  0.020
 EBM  plan-1  C4  0.020
 EBM  plan-1  C5  0.020
 EBM  plan-1  C6  0.020
 EBM  plan-1  C7  0.020
 EBM  plan-1  H3  0.020
 EBM  plan-1  H4  0.020
 EBM  plan-1  H5  0.020
 EBM  plan-1  H6  0.020
 EBM  plan-2  N   0.020
 EBM  plan-2  O   0.020
 EBM  plan-2  C2  0.020
 EBM  plan-2  C7  0.020
 EBM  plan-2  C8  0.020
 EBM  plan-2  HN  0.020

