# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Jul 23 12:01:35 2021
#   Inital geometry file: a 97 line input string
#   Ligand name: N~1~-hydroxy-N~8~-(4-iodophenyl)octanediamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: ONC(=O)CCCCCCC(=O)Nc1ccc(I)cc1
#
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
 UFJ  UFJ  N~1~-hydroxy-N~8~-(4-iodophenyl)octanediamide  ligand  39  20  .  2022-03-23  2022-03-23
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_UFJ
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
 UFJ  C13  C  CR16  0  -0.215  67.4558  47.1667   1.3691
 UFJ  C17  C  CR16  0  -0.354  65.2636  45.4490   1.3701
 UFJ  C02  C  C     0   0.480  67.7991  36.8720   0.9912
 UFJ  C03  C  CH2   0  -0.522  67.9584  37.8074  -0.1838
 UFJ  C04  C  CH2   0  -0.414  66.9112  38.9175  -0.1693
 UFJ  C05  C  CH2   0  -0.384  67.1058  39.9084  -1.3095
 UFJ  C06  C  CH2   0  -0.386  66.0543  41.0094  -1.3122
 UFJ  C07  C  CH2   0  -0.428  66.2918  42.0462  -2.4032
 UFJ  C08  C  CH2   0  -0.516  65.1819  43.0976  -2.5041
 UFJ  C09  C  C     0   0.532  64.9537  43.8266  -1.1991
 UFJ  C11  C  CR6   0   0.436  66.1198  45.4716   0.2681
 UFJ  C12  C  CR16  0  -0.331  67.2147  46.3398   0.2869
 UFJ  C14  C  CR6   0  -0.204  66.5939  47.1351   2.4563
 UFJ  C16  C  CR16  0  -0.216  65.5049  46.2793   2.4562
 UFJ  I15  I  I     0  -0.000  66.9424  48.3900   4.1062
 UFJ  N10  N  NH1   0  -0.758  65.9680  44.6724  -0.8641
 UFJ  N19  N  NH1   0  -0.336  67.6706  35.5778   0.6356
 UFJ  O01  O  O     0  -0.538  67.8122  37.2492   2.1501
 UFJ  O18  O  O     0  -0.551  63.9668  43.6522  -0.5070
 UFJ  O20  O  OH1   0  -0.523  67.3391  34.6466   1.5742
 UFJ  H1   H  HCR6  0   0.293  68.3135  47.8248   1.3481
 UFJ  H2   H  HCR6  0   0.308  64.4099  44.7934   1.4000
 UFJ  H3   H  HCH2  0   0.233  67.9149  37.2647  -1.1317
 UFJ  H4   H  HCH2  0   0.294  68.9595  38.2437  -0.1229
 UFJ  H5   H  HCH2  0   0.181  66.9546  39.4492   0.7844
 UFJ  H6   H  HCH2  0   0.241  65.9117  38.4763  -0.2334
 UFJ  H7   H  HCH2  0   0.205  67.0833  39.3778  -2.2672
 UFJ  H8   H  HCH2  0   0.217  68.1029  40.3555  -1.2333
 UFJ  H9   H  HCH2  0   0.167  66.0480  41.4957  -0.3308
 UFJ  H10  H  HCH2  0   0.213  66.3673  41.5478  -3.3729
 UFJ  H11  H  HCH2  0   0.284  65.4294  43.8162  -3.2903
 UFJ  H12  H  HCH2  0   0.255  64.2434  42.6202  -2.7858
 UFJ  H13  H  HCR6  0   0.304  67.8929  46.3721  -0.5574
 UFJ  H14  H  HCR6  0   0.292  64.8267  46.2406   3.2977
 UFJ  H15  H  HNH1  0   0.404  66.7064  44.7654  -1.5456
 UFJ  H16  H  HNH1  0   0.421  67.4543  35.3093  -0.3133
 UFJ  H17  H  HOH1  0   0.465  68.1607  34.1936   1.8012
 UFJ  H18  H  HCH2  0   0.204  65.0607  40.5674  -1.4381
 UFJ  H19  H  HCH2  0   0.246  67.2592  42.5317  -2.2425

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
 UFJ  C07  C08  single    1.532  0.020  1.532
 UFJ  C07  C06  single    1.524  0.020  1.524
 UFJ  C08  C09  single    1.512  0.020  1.512
 UFJ  C06  C05  single    1.522  0.020  1.522
 UFJ  C05  C04  single    1.523  0.020  1.523
 UFJ  C09  N10  single    1.362  0.020  1.362
 UFJ  C09  O18  double    1.218  0.020  1.218
 UFJ  N10  C11  single    1.394  0.020  1.394
 UFJ  C04  C03  single    1.526  0.020  1.526
 UFJ  C12  C11  aromatic  1.397  0.020  1.397
 UFJ  C12  C13  aromatic  1.383  0.020  1.383
 UFJ  N19  O20  single    1.363  0.020  1.363
 UFJ  N19  C02  single    1.348  0.020  1.348
 UFJ  C03  C02  single    1.510  0.020  1.510
 UFJ  C11  C17  aromatic  1.396  0.020  1.396
 UFJ  C02  O01  double    1.219  0.020  1.219
 UFJ  C13  C14  aromatic  1.388  0.020  1.388
 UFJ  C17  C16  aromatic  1.388  0.020  1.388
 UFJ  C14  C16  aromatic  1.385  0.020  1.385
 UFJ  C14  I15  single    2.102  0.020  2.102
 UFJ  C13  H1   single    0.930  0.020  1.080
 UFJ  C17  H2   single    0.930  0.020  1.080
 UFJ  C03  H3   single    0.970  0.020  1.090
 UFJ  C03  H4   single    0.970  0.020  1.090
 UFJ  C04  H5   single    0.970  0.020  1.090
 UFJ  C04  H6   single    0.970  0.020  1.090
 UFJ  C05  H7   single    0.970  0.020  1.090
 UFJ  C05  H8   single    0.970  0.020  1.090
 UFJ  C06  H9   single    0.970  0.020  1.090
 UFJ  C07  H10  single    0.970  0.020  1.090
 UFJ  C08  H11  single    0.970  0.020  1.090
 UFJ  C08  H12  single    0.970  0.020  1.090
 UFJ  C12  H13  single    0.930  0.020  1.080
 UFJ  C16  H14  single    0.930  0.020  1.080
 UFJ  N10  H15  single    0.860  0.020  1.020
 UFJ  N19  H16  single    0.890  0.020  1.040
 UFJ  O20  H17  single    0.850  0.020  0.980
 UFJ  C06  H18  single    0.970  0.020  1.090
 UFJ  C07  H19  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
 UFJ  H1   C13  C14  121.45  3.000
 UFJ  H1   C13  C12  119.14  3.000
 UFJ  C14  C13  C12  119.41  3.000
 UFJ  H2   C17  C16  118.70  3.000
 UFJ  H2   C17  C11  121.21  3.000
 UFJ  C16  C17  C11  120.09  3.000
 UFJ  O01  C02  N19  123.29  3.000
 UFJ  O01  C02  C03  123.16  3.000
 UFJ  N19  C02  C03  113.54  3.000
 UFJ  H4   C03  H3   106.43  3.000
 UFJ  H4   C03  C04  109.72  3.000
 UFJ  H3   C03  C04  110.00  3.000
 UFJ  H4   C03  C02  107.48  3.000
 UFJ  H3   C03  C02  111.28  3.000
 UFJ  C04  C03  C02  111.76  3.000
 UFJ  H6   C04  H5   106.48  3.000
 UFJ  H6   C04  C05  109.57  3.000
 UFJ  H5   C04  C05  109.37  3.000
 UFJ  H6   C04  C03  109.45  3.000
 UFJ  H5   C04  C03  109.57  3.000
 UFJ  C05  C04  C03  112.23  3.000
 UFJ  H8   C05  H7   106.10  3.000
 UFJ  H8   C05  C06  109.48  3.000
 UFJ  H7   C05  C06  109.55  3.000
 UFJ  H8   C05  C04  109.26  3.000
 UFJ  H7   C05  C04  109.69  3.000
 UFJ  C06  C05  C04  112.56  3.000
 UFJ  H18  C06  H9   106.08  3.000
 UFJ  H18  C06  C07  109.50  3.000
 UFJ  H9   C06  C07  109.90  3.000
 UFJ  H18  C06  C05  109.58  3.000
 UFJ  H9   C06  C05  108.88  3.000
 UFJ  C07  C06  C05  112.69  3.000
 UFJ  H19  C07  H10  105.76  3.000
 UFJ  H19  C07  C08  110.22  3.000
 UFJ  H10  C07  C08  107.74  3.000
 UFJ  H19  C07  C06  109.54  3.000
 UFJ  H10  C07  C06  109.62  3.000
 UFJ  C08  C07  C06  113.65  3.000
 UFJ  H12  C08  H11  107.26  3.000
 UFJ  H12  C08  C09  107.72  3.000
 UFJ  H11  C08  C09  109.75  3.000
 UFJ  H12  C08  C07  109.89  3.000
 UFJ  H11  C08  C07  109.53  3.000
 UFJ  C09  C08  C07  112.54  3.000
 UFJ  O18  C09  N10  123.53  3.000
 UFJ  O18  C09  C08  122.93  3.000
 UFJ  N10  C09  C08  113.52  3.000
 UFJ  N10  C11  C12  116.90  3.000
 UFJ  C12  C11  C17  118.69  3.000
 UFJ  N10  C11  C17  124.41  3.000
 UFJ  H13  C12  C11  119.90  3.000
 UFJ  H13  C12  C13  118.87  3.000
 UFJ  C11  C12  C13  121.23  3.000
 UFJ  I15  C14  C16  119.95  3.000
 UFJ  I15  C14  C13  119.89  3.000
 UFJ  C16  C14  C13  120.15  3.000
 UFJ  H14  C16  C14  121.01  3.000
 UFJ  H14  C16  C17  118.58  3.000
 UFJ  C14  C16  C17  120.42  3.000
 UFJ  H15  N10  C11  114.58  3.000
 UFJ  H15  N10  C09  115.84  3.000
 UFJ  C11  N10  C09  129.54  3.000
 UFJ  H16  N19  O20  114.42  3.000
 UFJ  H16  N19  C02  121.57  3.000
 UFJ  O20  N19  C02  119.82  3.000
 UFJ  H17  O20  N19  105.99  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
 UFJ  CONST_01  C17  C11  C12  C13    0.00   0.0  0
 UFJ  CONST_02  C17  C16  C14  C13    0.00   0.0  0
 UFJ  CONST_03  C14  C13  C12  C11    0.00   0.0  0
 UFJ  CONST_04  C14  C16  C17  C11    0.00   0.0  0
 UFJ  CONST_05  C16  C17  C11  C12    0.00   0.0  0
 UFJ  CONST_06  C16  C14  C13  C12    0.00   0.0  0
 UFJ  CONST_07  N10  C11  C12  C13  180.00   0.0  0
 UFJ  CONST_08  I15  C14  C16  C17  180.00   0.0  0
 UFJ  CONST_09  I15  C14  C13  C12  180.00   0.0  0
 UFJ  CONST_10  N10  C11  C17  C16  180.00   0.0  0
 UFJ  CONST_11  H14  C16  C14  C13  180.00   0.0  0
 UFJ  CONST_12  H13  C12  C11  C17  180.00   0.0  0
 UFJ  CONST_13  H1   C13  C12  C11  180.00   0.0  0
 UFJ  CONST_14  H2   C17  C11  C12  180.00   0.0  0
 UFJ  CONST_15  C09  N10  C11  C17    0.00   0.0  0
 UFJ  CONST_16  C12  C11  N10  C09  180.00   0.0  0
 UFJ  CONST_17  H15  N10  C11  C17  180.00   0.0  0
 UFJ  CONST_18  C11  N10  C09  C08  180.00   0.0  0
 UFJ  CONST_19  O18  C09  N10  C11    0.00   0.0  0
 UFJ  CONST_20  O20  N19  C02  C03  180.00   0.0  0
 UFJ  CONST_21  O20  N19  C02  O01    0.00   0.0  0
 UFJ  Var_01    C05  C04  C03  C02  177.06  30.0  1
 UFJ  Var_02    C06  C05  C04  C03  179.28  30.0  2
 UFJ  Var_03    C07  C06  C05  C04  176.75  30.0  1
 UFJ  Var_04    N19  C02  C03  C04  124.90  30.0  3
 UFJ  Var_05    C08  C07  C06  C05  175.04  30.0  2
 UFJ  Var_06    C09  C08  C07  C06   56.48  30.0  3
 UFJ  Var_07    N10  C09  C08  C07   70.52  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
 UFJ  plan-1  C13  0.020
 UFJ  plan-1  C17  0.020
 UFJ  plan-1  C11  0.020
 UFJ  plan-1  C12  0.020
 UFJ  plan-1  C14  0.020
 UFJ  plan-1  C16  0.020
 UFJ  plan-1  I15  0.020
 UFJ  plan-1  N10  0.020
 UFJ  plan-1  H1   0.020
 UFJ  plan-1  H2   0.020
 UFJ  plan-1  H13  0.020
 UFJ  plan-1  H14  0.020
 UFJ  plan-2  C02  0.020
 UFJ  plan-2  C03  0.020
 UFJ  plan-2  N19  0.020
 UFJ  plan-2  O01  0.020
 UFJ  plan-2  O20  0.020
 UFJ  plan-2  H16  0.020
 UFJ  plan-3  C08  0.020
 UFJ  plan-3  C09  0.020
 UFJ  plan-3  C11  0.020
 UFJ  plan-3  N10  0.020
 UFJ  plan-3  O18  0.020
 UFJ  plan-3  H15  0.020

