# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Mar 21 12:39:08 2020
#   Inital geometry file: a 96 line input string
#   Ligand name: N-(4-carbamimidoyl-3-chlorophenyl)-2-hydroxy-3-iodo-5-methylbenzamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Cc1cc(I)c(O)c(c1)C(=O)Nc2ccc(C(N)=N)c(Cl)c2
#
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
 136  136  N-(4-carbamimidoyl-3-chlorophenyl)-2-hydroxy-3-iodo-5-methylbenzamide  ligand  35  22  .  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_136
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
 136  C1    C   CR6   0   0.100   0.4784   0.2001  -5.5826
 136  C2    C   CR6   0  -0.070  -0.5119  -0.3005  -4.7492
 136  CL2   CL  CL    0  -0.113  -1.9689  -0.9507  -5.4318
 136  C3    C   CR16  0  -0.263  -0.3835  -0.3414  -3.3689
 136  C4    C   CR6   0   0.377   0.7858   0.1404  -2.7838
 136  C5    C   CR16  0  -0.332   1.8018   0.6347  -3.6057
 136  C6    C   CR16  0  -0.270   1.6467   0.6535  -4.9762
 136  C7    C   C     0   0.297   0.3574   0.2464  -7.0689
 136  N1    N   NH2   0  -0.797  -0.5904   1.0977  -7.5365
 136  N2    N   N     0  -0.646   1.1811  -0.4450  -7.7559
 136  N3    N   NH1   0  -0.739   1.0222   0.1574  -1.4105
 136  C8    C   C     0   0.525   0.1993  -0.2104  -0.3932
 136  O8    O   O     0  -0.442  -0.9422  -0.5998  -0.5373
 136  C9    C   CR6   0  -0.158   0.8514  -0.1209   0.9510
 136  C10   C   CR16  0  -0.293   2.0477  -0.7838   1.1774
 136  C11   C   CR6   0   0.095   2.6590  -0.7881   2.4279
 136  C21   C   CH3   0  -0.721   3.9491  -1.5198   2.6556
 136  C12   C   CR16  0  -0.271   2.0349  -0.0888   3.4504
 136  C13   C   CR6   0  -0.338   0.8421   0.5904   3.2326
 136  I13   I   I     0   0.083  -0.0179   1.6437   4.8396
 136  C14   C   CR6   0   0.391   0.2217   0.5873   1.9846
 136  O14   O   OH1   0  -0.597  -0.9126   1.2280   1.6866
 136  H3    H   HCR6  0   0.305  -1.1843  -0.7473  -2.7738
 136  H5    H   HCR6  0   0.282   2.7197   1.0069  -3.1678
 136  H6    H   HCR6  0   0.272   2.4463   1.0394  -5.5944
 136  HH11  H   HNH2  0   0.396  -0.8726   1.0394  -8.5015
 136  HH12  H   HNH2  0   0.396  -1.2782   1.4810  -6.9117
 136  HH21  H   H     0   0.323   1.0304  -0.3063  -8.7526
 136  HN3   H   HNH1  0   0.429   1.9195   0.5322  -1.1402
 136  H10   H   HCR6  0   0.274   2.5096  -1.3304   0.3630
 136  H211  H   HCH3  0   0.250   3.8675  -2.5667   2.3621
 136  H212  H   HCH3  0   0.252   4.7595  -1.0818   2.0711
 136  H213  H   HCH3  0   0.248   4.2420  -1.4896   3.7038
 136  H12   H   HCR6  0   0.279   2.4875  -0.0745   4.4337
 136  H14   H   HOH1  0   0.475  -1.2598   1.7282   2.4363

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
 136  C1   C2    aromatic  1.388  0.020  1.388
 136  C1   C6    aromatic  1.392  0.020  1.392
 136  C1   C7    single    1.492  0.020  1.492
 136  C2   CL2   single    1.735  0.020  1.735
 136  C2   C3    aromatic  1.387  0.020  1.387
 136  C3   C4    aromatic  1.393  0.020  1.393
 136  C3   H3    single    0.930  0.020  1.080
 136  C4   C5    aromatic  1.397  0.020  1.397
 136  C4   N3    single    1.394  0.020  1.394
 136  C5   C6    aromatic  1.379  0.020  1.379
 136  C5   H5    single    0.930  0.020  1.080
 136  C6   H6    single    0.930  0.020  1.080
 136  C7   N1    single    1.357  0.020  1.357
 136  C7   N2    double    1.276  0.020  1.276
 136  N1   HH11  single    0.890  0.020  1.040
 136  N1   HH12  single    0.890  0.020  1.040
 136  N2   HH21  single    0.890  0.020  1.040
 136  N3   C8    single    1.359  0.020  1.359
 136  N3   HN3   single    0.860  0.020  1.020
 136  C8   O8    double    1.215  0.020  1.215
 136  C8   C9    single    1.497  0.020  1.497
 136  C9   C10   aromatic  1.386  0.020  1.386
 136  C9   C14   aromatic  1.402  0.020  1.402
 136  C10  C11   aromatic  1.392  0.020  1.392
 136  C10  H10   single    0.930  0.020  1.080
 136  C11  C21   single    1.501  0.020  1.501
 136  C11  C12   aromatic  1.387  0.020  1.387
 136  C21  H211  single    0.970  0.020  1.090
 136  C21  H212  single    0.970  0.020  1.090
 136  C21  H213  single    0.970  0.020  1.090
 136  C12  C13   aromatic  1.390  0.020  1.390
 136  C12  H12   single    0.930  0.020  1.080
 136  C13  I13   single    2.105  0.020  2.105
 136  C13  C14   aromatic  1.394  0.020  1.394
 136  C14  O14   single    1.336  0.020  1.336
 136  O14  H14   single    0.850  0.020  0.980

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
 136  C7    C1   C6    119.47  3.000
 136  C7    C1   C2    123.48  3.000
 136  C6    C1   C2    117.05  3.000
 136  C3    C2   CL2   117.26  3.000
 136  C3    C2   C1    122.84  3.000
 136  CL2   C2   C1    119.87  3.000
 136  H3    C3   C4    121.48  3.000
 136  H3    C3   C2    119.48  3.000
 136  C4    C3   C2    119.04  3.000
 136  N3    C4   C5    116.87  3.000
 136  N3    C4   C3    124.08  3.000
 136  C5    C4   C3    119.05  3.000
 136  H5    C5   C6    119.50  3.000
 136  H5    C5   C4    120.00  3.000
 136  C6    C5   C4    120.50  3.000
 136  H6    C6   C5    119.30  3.000
 136  H6    C6   C1    119.18  3.000
 136  C5    C6   C1    121.52  3.000
 136  N2    C7   N1    127.24  3.000
 136  N2    C7   C1    117.85  3.000
 136  N1    C7   C1    114.79  3.000
 136  HH12  N1   HH11  115.21  3.000
 136  HH12  N1   C7    120.20  3.000
 136  HH11  N1   C7    119.31  3.000
 136  HH21  N2   C7    110.97  3.000
 136  HN3   N3   C8    115.99  3.000
 136  HN3   N3   C4    114.79  3.000
 136  C8    N3   C4    129.17  3.000
 136  C9    C8   O8    122.36  3.000
 136  C9    C8   N3    113.09  3.000
 136  O8    C8   N3    124.53  3.000
 136  C14   C9   C10   120.57  3.000
 136  C14   C9   C8    119.77  3.000
 136  C10   C9   C8    119.61  3.000
 136  H10   C10  C11   119.09  3.000
 136  H10   C10  C9    119.08  3.000
 136  C11   C10  C9    121.81  3.000
 136  C12   C11  C21   121.39  3.000
 136  C12   C11  C10   117.59  3.000
 136  C21   C11  C10   121.03  3.000
 136  H213  C21  H212  107.75  3.000
 136  H213  C21  H211  107.82  3.000
 136  H212  C21  H211  107.27  3.000
 136  H213  C21  C11   111.34  3.000
 136  H212  C21  C11   111.20  3.000
 136  H211  C21  C11   111.28  3.000
 136  H12   C12  C13   119.65  3.000
 136  H12   C12  C11   119.22  3.000
 136  C13   C12  C11   121.13  3.000
 136  C14   C13  I13   120.19  3.000
 136  C14   C13  C12   121.42  3.000
 136  I13   C13  C12   118.39  3.000
 136  O14   C14  C13   125.20  3.000
 136  O14   C14  C9    117.31  3.000
 136  C13   C14  C9    117.47  3.000
 136  H14   O14  C14   112.35  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
 136  CONST_01  C4    C3   C2   C1     0.00   0.0  0
 136  CONST_02  C4    C5   C6   C1     0.00   0.0  0
 136  CONST_03  C5    C6   C1   C2     0.00   0.0  0
 136  CONST_04  C5    C4   C3   C2     0.00   0.0  0
 136  CONST_05  C6    C1   C2   C3     0.00   0.0  0
 136  CONST_06  C6    C5   C4   C3     0.00   0.0  0
 136  CONST_07  C12   C11  C10  C9     0.00   0.0  0
 136  CONST_08  C12   C13  C14  C9     0.00   0.0  0
 136  CONST_09  C13   C14  C9   C10    0.00   0.0  0
 136  CONST_10  C13   C12  C11  C10    0.00   0.0  0
 136  CONST_11  C14   C9   C10  C11    0.00   0.0  0
 136  CONST_12  C14   C13  C12  C11    0.00   0.0  0
 136  CONST_13  N3    C4   C3   C2   180.00   0.0  0
 136  CONST_14  C6    C1   C2   CL2  180.00   0.0  0
 136  CONST_15  C4    C3   C2   CL2  180.00   0.0  0
 136  CONST_16  C7    C1   C2   C3   180.00   0.0  0
 136  CONST_17  C7    C1   C6   C5   180.00   0.0  0
 136  CONST_18  N3    C4   C5   C6   180.00   0.0  0
 136  CONST_19  C11   C10  C9   C8   180.00   0.0  0
 136  CONST_20  C13   C14  C9   C8   180.00   0.0  0
 136  CONST_21  C21   C11  C10  C9   180.00   0.0  0
 136  CONST_22  I13   C13  C14  C9   180.00   0.0  0
 136  CONST_23  O14   C14  C9   C10  180.00   0.0  0
 136  CONST_24  I13   C13  C12  C11  180.00   0.0  0
 136  CONST_25  C13   C12  C11  C21  180.00   0.0  0
 136  CONST_26  O14   C14  C13  C12  180.00   0.0  0
 136  CONST_27  H3    C3   C2   C1   180.00   0.0  0
 136  CONST_28  H5    C5   C6   C1   180.00   0.0  0
 136  CONST_29  H6    C6   C1   C2   180.00   0.0  0
 136  CONST_30  H12   C12  C11  C10  180.00   0.0  0
 136  CONST_31  H10   C10  C11  C12  180.00   0.0  0
 136  CONST_32  C9    C8   N3   C4   180.00   0.0  0
 136  CONST_33  C8    N3   C4   C3     0.00   0.0  0
 136  CONST_34  C8    N3   C4   C5   180.00   0.0  0
 136  CONST_35  HN3   N3   C4   C3   180.00   0.0  0
 136  CONST_36  O8    C8   N3   C4     0.00   0.0  0
 136  CONST_37  HH11  N1   C7   C1   180.00   0.0  0
 136  CONST_38  HH12  N1   C7   C1     0.00   0.0  0
 136  CONST_39  HH21  N2   C7   C1   180.00   0.0  0
 136  Var_01    N1    C7   C1   C2    66.94  30.0  2
 136  Var_02    C10   C9   C8   N3   -54.48  30.0  2
 136  Var_03    H211  C21  C11  C10  -54.93  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
 136  plan-1  C1    0.020
 136  plan-1  C2    0.020
 136  plan-1  CL2   0.020
 136  plan-1  C3    0.020
 136  plan-1  C4    0.020
 136  plan-1  C5    0.020
 136  plan-1  C6    0.020
 136  plan-1  C7    0.020
 136  plan-1  N3    0.020
 136  plan-1  H3    0.020
 136  plan-1  H5    0.020
 136  plan-1  H6    0.020
 136  plan-2  C8    0.020
 136  plan-2  C9    0.020
 136  plan-2  C10   0.020
 136  plan-2  C11   0.020
 136  plan-2  C21   0.020
 136  plan-2  C12   0.020
 136  plan-2  C13   0.020
 136  plan-2  I13   0.020
 136  plan-2  C14   0.020
 136  plan-2  O14   0.020
 136  plan-2  H10   0.020
 136  plan-2  H12   0.020
 136  plan-3  C4    0.020
 136  plan-3  N3    0.020
 136  plan-3  C8    0.020
 136  plan-3  O8    0.020
 136  plan-3  C9    0.020
 136  plan-3  HN3   0.020
 136  plan-4  C1    0.020
 136  plan-4  C7    0.020
 136  plan-4  N1    0.020
 136  plan-4  N2    0.020
 136  plan-4  HH11  0.020
 136  plan-4  HH12  0.020
 136  plan-4  HH21  0.020

