# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Mar 20 22:54:56 2020
#   Inital geometry file: a 94 line input string
#   Ligand name: 2-iodo-N-(3-propan-2-yloxyphenyl)benzamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(C)Oc1cccc(NC(=O)c2ccccc2I)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
 12J  12J  2-iodo-N-(3-propan-2-yloxyphenyl)benzamide  ligand  36  20  .  2021-08-03  2021-08-03  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_12J
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
 12J  I     I  I     0   0.074  -2.4572   0.6739   2.6041
 12J  N     N  NH1   0  -0.734   0.2939  -1.6553   0.1646
 12J  C1    C  CR6   0  -0.254  -2.9813  -0.7103   1.1052
 12J  O1    O  O     0  -0.439  -0.4100   0.5094   0.0071
 12J  C2    C  CR6   0   0.001  -2.0468  -1.1977   0.1934
 12J  O2    O  O2    0  -0.487   4.3206   0.8753  -0.2244
 12J  C3    C  CR16  0  -0.256  -2.4572  -2.1532  -0.7352
 12J  C4    C  CR16  0  -0.241  -3.7665  -2.6064  -0.7632
 12J  C5    C  CR16  0  -0.242  -4.6822  -2.1138   0.1527
 12J  C6    C  CR16  0  -0.221  -4.2903  -1.1712   1.0939
 12J  C7    C  C     0   0.484  -0.6424  -0.6785   0.1192
 12J  C8    C  CR6   0   0.392   1.6854  -1.5579   0.0443
 12J  C9    C  CR16  0  -0.439   2.3725  -0.3531  -0.0307
 12J  C10   C  CR6   0   0.425   3.7662  -0.3483  -0.1415
 12J  C11   C  CR16  0  -0.394   4.4732  -1.5469  -0.1743
 12J  C12   C  CR16  0  -0.231   3.7681  -2.7421  -0.0944
 12J  C13   C  CR16  0  -0.371   2.3922  -2.7648   0.0155
 12J  C14   C  CH1   0  -0.001   5.7390   1.0443  -0.1390
 12J  C15   C  CH3   0  -0.665   6.0301   2.4387  -0.6566
 12J  C16   C  CH3   0  -0.680   6.2226   0.8554   1.2892
 12J  HN    H  HNH1  0   0.426  -0.0508  -2.5931   0.3084
 12J  H3    H  HCR6  0   0.281  -1.7470  -2.5352  -1.4581
 12J  H4    H  HCR6  0   0.274  -4.0666  -3.3403  -1.4988
 12J  H5    H  HCR6  0   0.276  -5.7065  -2.4616   0.1461
 12J  H6    H  HCR6  0   0.285  -5.0106  -0.8042   1.8121
 12J  H9    H  HCR6  0   0.285   1.8520   0.5906  -0.0008
 12J  H11   H  HCR6  0   0.276   5.5496  -1.5784  -0.2625
 12J  H12   H  HCR6  0   0.263   4.3136  -3.6764  -0.1190
 12J  H13   H  HCR6  0   0.268   1.8647  -3.7086   0.0801
 12J  H14   H  HCH1  0   0.229   6.2357   0.3233  -0.7970
 12J  H15   H  HCH3  0   0.230   5.5411   3.1988  -0.0451
 12J  H15A  H  HCH3  0   0.234   7.1036   2.6240  -0.6281
 12J  H15B  H  HCH3  0   0.241   5.6995   2.5576  -1.6886
 12J  H16   H  HCH3  0   0.242   6.0048  -0.1408   1.6752
 12J  H16A  H  HCH3  0   0.238   7.3029   0.9943   1.3354
 12J  H16B  H  HCH3  0   0.232   5.7604   1.5876   1.9534

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
 12J  I    C1    single    2.106  0.020  2.106
 12J  N    C7    single    1.354  0.020  1.354
 12J  N    C8    single    1.400  0.020  1.400
 12J  C1   C2    aromatic  1.394  0.020  1.394
 12J  C1   C6    aromatic  1.388  0.020  1.388
 12J  O1   C7    double    1.216  0.020  1.216
 12J  C2   C3    aromatic  1.394  0.020  1.394
 12J  C2   C7    single    1.499  0.020  1.499
 12J  O2   C10   single    1.346  0.020  1.346
 12J  O2   C14   single    1.431  0.020  1.431
 12J  C3   C4    aromatic  1.386  0.020  1.386
 12J  C4   C5    aromatic  1.386  0.020  1.386
 12J  C5   C6    aromatic  1.389  0.020  1.389
 12J  C8   C9    aromatic  1.389  0.020  1.389
 12J  C8   C13   aromatic  1.399  0.020  1.399
 12J  C9   C10   aromatic  1.398  0.020  1.398
 12J  C10  C11   aromatic  1.392  0.020  1.392
 12J  C11  C12   aromatic  1.390  0.020  1.390
 12J  C12  C13   aromatic  1.380  0.020  1.380
 12J  C14  C15   single    1.516  0.020  1.516
 12J  C14  C16   single    1.520  0.020  1.520
 12J  N    HN    single    0.860  0.020  1.020
 12J  C3   H3    single    0.930  0.020  1.080
 12J  C4   H4    single    0.930  0.020  1.080
 12J  C5   H5    single    0.930  0.020  1.080
 12J  C6   H6    single    0.930  0.020  1.080
 12J  C9   H9    single    0.930  0.020  1.080
 12J  C11  H11   single    0.930  0.020  1.080
 12J  C12  H12   single    0.930  0.020  1.080
 12J  C13  H13   single    0.930  0.020  1.080
 12J  C14  H14   single    0.970  0.020  1.090
 12J  C15  H15   single    0.970  0.020  1.090
 12J  C15  H15A  single    0.970  0.020  1.090
 12J  C15  H15B  single    0.970  0.020  1.090
 12J  C16  H16   single    0.970  0.020  1.090
 12J  C16  H16A  single    0.970  0.020  1.090
 12J  C16  H16B  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
 12J  HN    N    C8    114.60  3.000
 12J  HN    N    C7    116.04  3.000
 12J  C8    N    C7    129.36  3.000
 12J  C6    C1   C2    120.73  3.000
 12J  C6    C1   I     117.30  3.000
 12J  C2    C1   I     121.91  3.000
 12J  C7    C2   C3    118.70  3.000
 12J  C7    C2   C1    122.64  3.000
 12J  C3    C2   C1    118.56  3.000
 12J  C14   O2   C10   120.80  3.000
 12J  H3    C3   C4    119.39  3.000
 12J  H3    C3   C2    119.56  3.000
 12J  C4    C3   C2    121.05  3.000
 12J  H4    C4   C5    120.49  3.000
 12J  H4    C4   C3    119.86  3.000
 12J  C5    C4   C3    119.65  3.000
 12J  H5    C5   C6    119.32  3.000
 12J  H5    C5   C4    120.49  3.000
 12J  C6    C5   C4    120.19  3.000
 12J  H6    C6   C5    119.51  3.000
 12J  H6    C6   C1    120.68  3.000
 12J  C5    C6   C1    119.82  3.000
 12J  C2    C7   O1    121.48  3.000
 12J  C2    C7   N     113.35  3.000
 12J  O1    C7   N     125.17  3.000
 12J  C13   C8   C9    119.82  3.000
 12J  C13   C8   N     116.35  3.000
 12J  C9    C8   N     123.83  3.000
 12J  H9    C9   C10   118.72  3.000
 12J  H9    C9   C8    121.26  3.000
 12J  C10   C9   C8    120.03  3.000
 12J  C11   C10  C9    120.34  3.000
 12J  C11   C10  O2    124.90  3.000
 12J  C9    C10  O2    114.75  3.000
 12J  H11   C11  C12   119.01  3.000
 12J  H11   C11  C10   122.21  3.000
 12J  C12   C11  C10   118.78  3.000
 12J  H12   C12  C13   119.34  3.000
 12J  H12   C12  C11   119.03  3.000
 12J  C13   C12  C11   121.62  3.000
 12J  H13   C13  C12   120.30  3.000
 12J  H13   C13  C8    120.29  3.000
 12J  C12   C13  C8    119.41  3.000
 12J  H14   C14  C16   109.78  3.000
 12J  H14   C14  C15   108.26  3.000
 12J  C16   C14  C15   111.98  3.000
 12J  H14   C14  O2    109.63  3.000
 12J  C16   C14  O2    110.91  3.000
 12J  C15   C14  O2    106.18  3.000
 12J  H15B  C15  H15A  107.76  3.000
 12J  H15B  C15  H15   108.58  3.000
 12J  H15A  C15  H15   107.96  3.000
 12J  H15B  C15  C14   111.43  3.000
 12J  H15A  C15  C14   109.68  3.000
 12J  H15   C15  C14   111.31  3.000
 12J  H16B  C16  H16A  107.96  3.000
 12J  H16B  C16  H16   108.23  3.000
 12J  H16A  C16  H16   107.42  3.000
 12J  H16B  C16  C14   110.73  3.000
 12J  H16A  C16  C14   109.84  3.000
 12J  H16   C16  C14   112.50  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
 12J  CONST_01  C4   C3   C2   C1     0.00   0.0  0
 12J  CONST_02  C4   C5   C6   C1     0.00   0.0  0
 12J  CONST_03  C5   C6   C1   C2     0.00   0.0  0
 12J  CONST_04  C5   C4   C3   C2     0.00   0.0  0
 12J  CONST_05  C6   C1   C2   C3     0.00   0.0  0
 12J  CONST_06  C6   C5   C4   C3     0.00   0.0  0
 12J  CONST_07  C11  C10  C9   C8     0.00   0.0  0
 12J  CONST_08  C11  C12  C13  C8     0.00   0.0  0
 12J  CONST_09  C12  C13  C8   C9     0.00   0.0  0
 12J  CONST_10  C12  C11  C10  C9     0.00   0.0  0
 12J  CONST_11  C13  C8   C9   C10    0.00   0.0  0
 12J  CONST_12  C13  C12  C11  C10    0.00   0.0  0
 12J  CONST_13  C3   C2   C1   I    180.00   0.0  0
 12J  CONST_14  C5   C6   C1   I    180.00   0.0  0
 12J  CONST_15  C10  C9   C8   N    180.00   0.0  0
 12J  CONST_16  C12  C13  C8   N    180.00   0.0  0
 12J  CONST_17  C8   C9   C10  O2   180.00   0.0  0
 12J  CONST_18  C12  C11  C10  O2   180.00   0.0  0
 12J  CONST_19  C7   C2   C3   C4   180.00   0.0  0
 12J  CONST_20  C7   C2   C1   C6   180.00   0.0  0
 12J  CONST_21  H3   C3   C2   C1   180.00   0.0  0
 12J  CONST_22  H5   C5   C6   C1   180.00   0.0  0
 12J  CONST_23  H6   C6   C1   C2   180.00   0.0  0
 12J  CONST_24  H4   C4   C3   C2   180.00   0.0  0
 12J  CONST_25  H12  C12  C13  C8   180.00   0.0  0
 12J  CONST_26  H13  C13  C8   C9   180.00   0.0  0
 12J  CONST_27  H11  C11  C10  C9   180.00   0.0  0
 12J  CONST_28  H9   C9   C10  C11  180.00   0.0  0
 12J  CONST_29  C8   N    C7   C2   180.00   0.0  0
 12J  CONST_30  C9   C8   N    C7     0.00   0.0  0
 12J  CONST_31  C13  C8   N    C7   180.00   0.0  0
 12J  CONST_32  HN   N    C8   C9   180.00   0.0  0
 12J  CONST_33  C8   N    C7   O1     0.00   0.0  0
 12J  Var_01    C1   C2   C7   N    128.41  30.0  2
 12J  Var_02    C15  C14  O2   C10  164.23  30.0  3
 12J  Var_03    H15  C15  C14  O2    61.30  30.0  3
 12J  Var_04    H16  C16  C14  O2    60.77  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
 12J  plan-1  I    0.020
 12J  plan-1  C1   0.020
 12J  plan-1  C2   0.020
 12J  plan-1  C3   0.020
 12J  plan-1  C4   0.020
 12J  plan-1  C5   0.020
 12J  plan-1  C6   0.020
 12J  plan-1  C7   0.020
 12J  plan-1  H3   0.020
 12J  plan-1  H4   0.020
 12J  plan-1  H5   0.020
 12J  plan-1  H6   0.020
 12J  plan-2  N    0.020
 12J  plan-2  O2   0.020
 12J  plan-2  C8   0.020
 12J  plan-2  C9   0.020
 12J  plan-2  C10  0.020
 12J  plan-2  C11  0.020
 12J  plan-2  C12  0.020
 12J  plan-2  C13  0.020
 12J  plan-2  H9   0.020
 12J  plan-2  H11  0.020
 12J  plan-2  H12  0.020
 12J  plan-2  H13  0.020
 12J  plan-3  N    0.020
 12J  plan-3  O1   0.020
 12J  plan-3  C2   0.020
 12J  plan-3  C7   0.020
 12J  plan-3  C8   0.020
 12J  plan-3  HN   0.020

