# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue May  5 08:37:48 2020
#   Inital geometry file: a 108 line input string
#   Ligand name: 2-tert-butyl-4-(1,3-dihydro-2H-isoindol-2-ylcarbonyl)phenol
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(C)(C)c1cc(ccc1O)C(=O)N2Cc3ccccc3C2
#
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
 T5M  T5M  2-tert-butyl-4-(1,3-dihydro-2H-isoindol-2-ylcarbonyl)phenol  ligand  43  22  .  2021-08-23  2022-09-22
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_T5M
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
 T5M  C1    C  CH3   0  -0.668   4.0228   1.9163  -0.8449
 T5M  C2    C  CT    0  -0.122   4.2796   0.4562  -0.4587
 T5M  C3    C  CH3   0  -0.624   5.4400   0.4569   0.5486
 T5M  C4    C  CR6   0   0.077   3.0375  -0.1844   0.1666
 T5M  C5    C  CR16  0  -0.331   1.8681   0.5421   0.3543
 T5M  C6    C  CR6   0  -0.077   0.7056   0.0036   0.9062
 T5M  C7    C  C     0   0.559  -0.4565   0.9133   1.1117
 T5M  O8    O  O     0  -0.502  -0.2840   2.0499   1.5399
 T5M  N9    N  NR5   0  -0.422  -1.6887   0.4572   0.8143
 T5M  C10   C  CH2   0  -0.307  -2.8387   1.3439   0.9800
 T5M  C11   C  CR56  0   0.051  -3.9014   0.6609   0.1811
 T5M  C12   C  CR16  0  -0.314  -5.2084   1.0660  -0.0382
 T5M  C13   C  CR16  0  -0.278  -6.0259   0.2759  -0.8368
 T5M  C14   C  CR16  0  -0.321  -5.5379  -0.8999  -1.4016
 T5M  C15   C  CR16  0  -0.371  -4.2288  -1.3057  -1.1706
 T5M  C16   C  CR56  0   0.210  -3.4184  -0.5112  -0.3752
 T5M  C17   C  CH2   0  -0.392  -1.9991  -0.7465   0.0398
 T5M  C18   C  CR16  0  -0.212   0.7224  -1.3162   1.3334
 T5M  C20   C  CR16  0  -0.346   1.8736  -2.0674   1.1865
 T5M  C19   C  CH3   0  -0.635   4.6820  -0.2819  -1.7449
 T5M  C21   C  CR6   0   0.330   3.0154  -1.5245   0.6019
 T5M  O22   O  OH1   0  -0.710   4.1185  -2.2802   0.4526
 T5M  H11C  H  HCH3  0   0.217   4.9293   2.3349  -1.2838
 T5M  H12C  H  HCH3  0   0.240   3.2272   2.0174  -1.5859
 T5M  H13C  H  HCH3  0   0.286   3.7670   2.5355   0.0168
 T5M  H31C  H  HCH3  0   0.210   5.1697   1.0205   1.4437
 T5M  H32C  H  HCH3  0   0.228   5.7363  -0.5431   0.8555
 T5M  H33C  H  HCH3  0   0.193   6.3148   0.9387   0.1070
 T5M  H191  H  HCH3  0   0.230   5.5219   0.2327  -2.2171
 T5M  H192  H  HCH3  0   0.254   4.9871  -1.3104  -1.5676
 T5M  H193  H  HCH3  0   0.226   3.8570  -0.2912  -2.4597
 T5M  H5    H  HCR6  0   0.275   1.8403   1.5795   0.0541
 T5M  H18   H  HCR6  0   0.234  -0.1372  -1.7660   1.8121
 T5M  H101  H  HCH2  0   0.252  -3.1117   1.4517   2.0339
 T5M  H102  H  HCH2  0   0.197  -2.6220   2.3451   0.5990
 T5M  H171  H  HCH2  0   0.284  -1.3220  -0.8583  -0.8099
 T5M  H172  H  HCH2  0   0.326  -1.9253  -1.6552   0.6415
 T5M  H12   H  HCR6  0   0.259  -5.5827   1.9737   0.4159
 T5M  H13   H  HCR6  0   0.268  -7.0498   0.5743  -1.0207
 T5M  H14   H  HCR6  0   0.267  -6.1847  -1.5043  -2.0239
 T5M  H15   H  HCR6  0   0.238  -3.8553  -2.2254  -1.6035
 T5M  H20   H  HCR6  0   0.260   1.8888  -3.0939   1.5365
 T5M  H22   H  HOH1  0   0.463   3.9682  -3.1655   0.8033

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
 T5M  C1   C2    single    1.532  0.020  1.532
 T5M  C2   C3    single    1.537  0.020  1.537
 T5M  C2   C4    single    1.531  0.020  1.531
 T5M  C2   C19   single    1.537  0.020  1.537
 T5M  C4   C5    aromatic  1.389  0.020  1.389
 T5M  C4   C21   aromatic  1.409  0.020  1.409
 T5M  C5   C6    aromatic  1.395  0.020  1.395
 T5M  C6   C7    single    1.490  0.020  1.490
 T5M  C6   C18   aromatic  1.387  0.020  1.387
 T5M  C7   O8    double    1.227  0.020  1.227
 T5M  C7   N9    single    1.347  0.020  1.347
 T5M  N9   C10   single    1.462  0.020  1.462
 T5M  N9   C17   single    1.465  0.020  1.465
 T5M  C10  C11   single    1.495  0.020  1.495
 T5M  C11  C12   aromatic  1.386  0.020  1.386
 T5M  C11  C16   aromatic  1.384  0.020  1.384
 T5M  C12  C13   aromatic  1.389  0.020  1.389
 T5M  C13  C14   aromatic  1.393  0.020  1.393
 T5M  C14  C15   aromatic  1.390  0.020  1.390
 T5M  C15  C16   aromatic  1.386  0.020  1.386
 T5M  C16  C17   single    1.497  0.020  1.497
 T5M  C18  C20   aromatic  1.382  0.020  1.382
 T5M  C20  C21   aromatic  1.393  0.020  1.393
 T5M  C21  O22   single    1.345  0.020  1.345
 T5M  C1   H11C  single    0.970  0.020  1.090
 T5M  C1   H12C  single    0.970  0.020  1.090
 T5M  C1   H13C  single    0.970  0.020  1.090
 T5M  C3   H31C  single    0.970  0.020  1.090
 T5M  C3   H32C  single    0.970  0.020  1.090
 T5M  C3   H33C  single    0.970  0.020  1.090
 T5M  C19  H191  single    0.970  0.020  1.090
 T5M  C19  H192  single    0.970  0.020  1.090
 T5M  C19  H193  single    0.970  0.020  1.090
 T5M  C5   H5    single    0.930  0.020  1.080
 T5M  C18  H18   single    0.930  0.020  1.080
 T5M  C10  H101  single    0.970  0.020  1.090
 T5M  C10  H102  single    0.970  0.020  1.090
 T5M  C17  H171  single    0.970  0.020  1.090
 T5M  C17  H172  single    0.970  0.020  1.090
 T5M  C12  H12   single    0.930  0.020  1.080
 T5M  C13  H13   single    0.930  0.020  1.080
 T5M  C14  H14   single    0.930  0.020  1.080
 T5M  C15  H15   single    0.930  0.020  1.080
 T5M  C20  H20   single    0.930  0.020  1.080
 T5M  O22  H22   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
 T5M  H13C  C1   H12C  108.21  3.000
 T5M  H13C  C1   H11C  107.14  3.000
 T5M  H12C  C1   H11C  107.28  3.000
 T5M  H13C  C1   C2    112.39  3.000
 T5M  H12C  C1   C2    112.42  3.000
 T5M  H11C  C1   C2    109.14  3.000
 T5M  C19   C2   C4    110.69  3.000
 T5M  C19   C2   C3    110.56  3.000
 T5M  C4    C2   C3    110.19  3.000
 T5M  C19   C2   C1    106.90  3.000
 T5M  C4    C2   C1    111.45  3.000
 T5M  C3    C2   C1    106.94  3.000
 T5M  H33C  C3   H32C  107.55  3.000
 T5M  H33C  C3   H31C  107.58  3.000
 T5M  H32C  C3   H31C  108.11  3.000
 T5M  H33C  C3   C2    109.88  3.000
 T5M  H32C  C3   C2    112.98  3.000
 T5M  H31C  C3   C2    110.53  3.000
 T5M  C21   C4   C5    116.25  3.000
 T5M  C21   C4   C2    122.46  3.000
 T5M  C5    C4   C2    121.28  3.000
 T5M  H5    C5   C6    117.34  3.000
 T5M  H5    C5   C4    119.10  3.000
 T5M  C6    C5   C4    123.57  3.000
 T5M  C18   C6   C7    123.21  3.000
 T5M  C18   C6   C5    118.62  3.000
 T5M  C7    C6   C5    117.95  3.000
 T5M  N9    C7   O8    121.29  3.000
 T5M  N9    C7   C6    118.43  3.000
 T5M  O8    C7   C6    120.28  3.000
 T5M  C17   N9   C10   113.07  3.000
 T5M  C17   N9   C7    126.08  3.000
 T5M  C10   N9   C7    119.29  3.000
 T5M  H102  C10  H101  107.16  3.000
 T5M  H102  C10  C11   111.92  3.000
 T5M  H101  C10  C11   112.49  3.000
 T5M  H102  C10  N9    111.12  3.000
 T5M  H101  C10  N9    111.42  3.000
 T5M  C11   C10  N9    102.80  3.000
 T5M  C16   C11  C12   120.86  3.000
 T5M  C16   C11  C10   110.71  3.000
 T5M  C12   C11  C10   128.43  3.000
 T5M  H12   C12  C13   120.99  3.000
 T5M  H12   C12  C11   120.34  3.000
 T5M  C13   C12  C11   118.66  3.000
 T5M  H13   C13  C14   119.69  3.000
 T5M  H13   C13  C12   119.84  3.000
 T5M  C14   C13  C12   120.46  3.000
 T5M  H14   C14  C15   119.70  3.000
 T5M  H14   C14  C13   119.69  3.000
 T5M  C15   C14  C13   120.61  3.000
 T5M  H15   C15  C16   120.97  3.000
 T5M  H15   C15  C14   120.42  3.000
 T5M  C16   C15  C14   118.61  3.000
 T5M  C17   C16  C15   128.56  3.000
 T5M  C17   C16  C11   110.63  3.000
 T5M  C15   C16  C11   120.79  3.000
 T5M  H172  C17  H171  107.55  3.000
 T5M  H172  C17  C16   110.32  3.000
 T5M  H171  C17  C16   112.84  3.000
 T5M  H172  C17  N9    112.21  3.000
 T5M  H171  C17  N9    111.36  3.000
 T5M  C16   C17  N9    102.61  3.000
 T5M  H18   C18  C20   118.86  3.000
 T5M  H18   C18  C6    121.48  3.000
 T5M  C20   C18  C6    119.63  3.000
 T5M  H20   C20  C21   119.52  3.000
 T5M  H20   C20  C18   119.45  3.000
 T5M  C21   C20  C18   121.02  3.000
 T5M  H193  C19  H192  108.11  3.000
 T5M  H193  C19  H191  107.58  3.000
 T5M  H192  C19  H191  107.48  3.000
 T5M  H193  C19  C2    110.75  3.000
 T5M  H192  C19  C2    113.03  3.000
 T5M  H191  C19  C2    109.69  3.000
 T5M  O22   C21  C20   119.99  3.000
 T5M  O22   C21  C4    119.14  3.000
 T5M  C20   C21  C4    120.87  3.000
 T5M  H22   O22  C21   110.34  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
 T5M  CONST_01  C18   C6   C5   C4      0.00   0.0  0
 T5M  CONST_02  C18   C20  C21  C4      0.00   0.0  0
 T5M  CONST_03  C20   C21  C4   C5      0.00   0.0  0
 T5M  CONST_04  C20   C18  C6   C5      0.00   0.0  0
 T5M  CONST_05  C21   C4   C5   C6      0.00   0.0  0
 T5M  CONST_06  C21   C20  C18  C6      0.00   0.0  0
 T5M  CONST_07  C14   C13  C12  C11     0.00   0.0  0
 T5M  CONST_08  C14   C15  C16  C11     0.00   0.0  0
 T5M  CONST_09  C15   C16  C11  C12     0.00   0.0  0
 T5M  CONST_10  C15   C14  C13  C12     0.00   0.0  0
 T5M  CONST_11  C16   C11  C12  C13     0.00   0.0  0
 T5M  CONST_12  C16   C15  C14  C13     0.00   0.0  0
 T5M  CONST_13  C6    C5   C4   C2    180.00   0.0  0
 T5M  CONST_14  C20   C21  C4   C2    180.00   0.0  0
 T5M  CONST_15  C7    C6   C5   C4    180.00   0.0  0
 T5M  CONST_16  O22   C21  C4   C5    180.00   0.0  0
 T5M  CONST_17  C20   C18  C6   C7    180.00   0.0  0
 T5M  CONST_18  O22   C21  C20  C18   180.00   0.0  0
 T5M  CONST_19  C10   N9   C7   C6    180.00   0.0  0
 T5M  CONST_20  C17   N9   C7   C6      0.00   0.0  0
 T5M  CONST_21  H20   C20  C21  C4    180.00   0.0  0
 T5M  CONST_22  H18   C18  C6   C5    180.00   0.0  0
 T5M  CONST_23  H12   C12  C11  C10     0.00   0.0  0
 T5M  CONST_24  H13   C13  C12  C11   180.00   0.0  0
 T5M  CONST_25  H15   C15  C16  C11   180.00   0.0  0
 T5M  CONST_26  H14   C14  C13  C12   180.00   0.0  0
 T5M  CONST_27  H5    C5   C6   C18   180.00   0.0  0
 T5M  CONST_28  C10   N9   C7   O8      0.00   0.0  0
 T5M  CONST_29  C17   N9   C7   O8    180.00   0.0  0
 T5M  Var_01    C12   C11  C10  N9   -178.90  30.0  1
 T5M  Var_02    C11   C16  C17  N9     -3.77  30.0  1
 T5M  Var_03    C16   C17  N9   C10     4.35  30.0  1
 T5M  Var_04    C17   N9   C10  C11    -3.28  30.0  1
 T5M  Var_05    N9    C7   C6   C5    138.57  30.0  2
 T5M  Var_06    C5    C4   C2   C1     -1.28  30.0  2
 T5M  Var_07    H11C  C1   C2   C4    179.91  30.0  3
 T5M  Var_08    H31C  C3   C2   C4    -59.90  30.0  3
 T5M  Var_09    H191  C19  C2   C4    175.76  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
 T5M  plan-1  C2   0.020
 T5M  plan-1  C4   0.020
 T5M  plan-1  C5   0.020
 T5M  plan-1  C6   0.020
 T5M  plan-1  C7   0.020
 T5M  plan-1  C18  0.020
 T5M  plan-1  C20  0.020
 T5M  plan-1  C21  0.020
 T5M  plan-1  O22  0.020
 T5M  plan-1  H5   0.020
 T5M  plan-1  H18  0.020
 T5M  plan-1  H20  0.020
 T5M  plan-2  C10  0.020
 T5M  plan-2  C11  0.020
 T5M  plan-2  C12  0.020
 T5M  plan-2  C13  0.020
 T5M  plan-2  C14  0.020
 T5M  plan-2  C15  0.020
 T5M  plan-2  C16  0.020
 T5M  plan-2  C17  0.020
 T5M  plan-2  H12  0.020
 T5M  plan-2  H13  0.020
 T5M  plan-2  H14  0.020
 T5M  plan-2  H15  0.020
 T5M  plan-3  C6   0.020
 T5M  plan-3  C7   0.020
 T5M  plan-3  O8   0.020
 T5M  plan-3  N9   0.020
 T5M  plan-3  C10  0.020
 T5M  plan-3  C17  0.020

