# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat May  9 13:49:54 2020
#   Inital geometry file: a 110 line input string
#   Ligand name: 2-(1,3-dihydro-2H-isoindol-2-ylcarbonyl)-5-methoxy-4-(1-methylethyl)phenol
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COc1cc(O)c(cc1C(C)C)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
 XJG  XJG  2-(1,3-dihydro-2H-isoindol-2-ylcarbonyl)-5-methoxy-4-(1-methylethyl)phenol  ligand  44  23  .  2021-08-24  2021-08-24  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_XJG
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
 XJG  C1    C  CH3   0  -0.645  -2.6475   3.2664   0.4697
 XJG  C2    C  CH1   0  -0.286  -2.7425   2.3108  -0.7239
 XJG  C3    C  CH3   0  -0.674  -1.8740   2.8266  -1.8681
 XJG  C4    C  CR6   0   0.038  -2.4143   0.8926  -0.3071
 XJG  C5    C  CR16  0  -0.336  -1.1823   0.3210  -0.5401
 XJG  C6    C  CR6   0  -0.185  -0.8391  -0.9823  -0.1545
 XJG  C7    C  C     0   0.600   0.4753  -1.6127  -0.3974
 XJG  O8    O  O     0  -0.553   0.5394  -2.8512  -0.5036
 XJG  N9    N  NR5   0  -0.511   1.6038  -0.8900  -0.4664
 XJG  C10   C  CH2   0  -0.281   2.8797  -1.5906  -0.6406
 XJG  C11   C  CR56  0   0.047   3.8798  -0.5752  -0.1918
 XJG  C12   C  CR16  0  -0.314   5.2534  -0.7103  -0.0693
 XJG  C13   C  CR16  0  -0.254   5.9904   0.3743   0.3908
 XJG  C14   C  CR16  0  -0.257   5.3589   1.5702   0.7220
 XJG  C15   C  CR16  0  -0.312   3.9814   1.7007   0.5937
 XJG  C16   C  CR56  0   0.065   3.2538   0.6150   0.1340
 XJG  C17   C  CH2   0  -0.315   1.7819   0.5198  -0.1179
 XJG  C18   C  CR6   0   0.357  -1.8423  -1.7686   0.4408
 XJG  O19   O  OH1   0  -0.636  -1.6599  -3.0510   0.7613
 XJG  C20   C  CR16  0  -0.485  -3.0861  -1.2080   0.7253
 XJG  C21   C  CR6   0   0.380  -3.3694   0.1020   0.3678
 XJG  O22   O  O2    0  -0.459  -4.5514   0.6834   0.6082
 XJG  C19   C  CH3   0  -0.439  -5.5661  -0.0512   1.2663
 XJG  H11C  H  HCH3  0   0.226  -2.9402   4.2766   0.1771
 XJG  H12C  H  HCH3  0   0.234  -3.2907   2.9601   1.2939
 XJG  H13C  H  HCH3  0   0.216  -1.6226   3.3110   0.8439
 XJG  H2    H  HCH1  0   0.236  -3.7768   2.3236  -1.0794
 XJG  H31C  H  HCH3  0   0.215  -0.8413   2.9975  -1.5563
 XJG  H32C  H  HCH3  0   0.234  -1.8623   2.1422  -2.7174
 XJG  H33C  H  HCH3  0   0.242  -2.2608   3.7847  -2.2170
 XJG  H5    H  HCR6  0   0.255  -0.4583   0.9022  -1.0897
 XJG  H101  H  HCH2  0   0.268   2.9112  -2.4953  -0.0310
 XJG  H102  H  HCH2  0   0.266   3.0288  -1.8914  -1.6818
 XJG  H171  H  HCH2  0   0.270   1.5025   1.1834  -0.9406
 XJG  H172  H  HCH2  0   0.279   1.1822   0.7939   0.7526
 XJG  H12   H  HCR6  0   0.256   5.7463  -1.6403  -0.3245
 XJG  H13   H  HCR6  0   0.258   7.0641   0.2877   0.4952
 XJG  H14   H  HCR6  0   0.259   5.9450   2.4058   1.0817
 XJG  H15   H  HCR6  0   0.254   3.4923   2.6319   0.8510
 XJG  H19   H  HOH1  0   0.474  -0.8077  -3.3217   0.3427
 XJG  H20   H  HCR6  0   0.285  -3.8239  -1.8356   1.2075
 XJG  H191  H  HCH3  0   0.264  -6.4186   0.6167   1.3566
 XJG  H192  H  HCH3  0   0.233  -5.8667  -0.9318   0.6941
 XJG  H193  H  HCH3  0   0.233  -5.2554  -0.3659   2.2651

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
 XJG  C1   C2    single    1.532  0.020  1.532
 XJG  C2   C3    single    1.526  0.020  1.526
 XJG  C2   C4    single    1.514  0.020  1.514
 XJG  C4   C5    aromatic  1.378  0.020  1.378
 XJG  C4   C21   aromatic  1.412  0.020  1.412
 XJG  C5   C6    aromatic  1.402  0.020  1.402
 XJG  C6   C7    single    1.478  0.020  1.478
 XJG  C6   C18   aromatic  1.407  0.020  1.407
 XJG  C7   O8    double    1.245  0.020  1.245
 XJG  C7   N9    single    1.342  0.020  1.342
 XJG  N9   C10   single    1.466  0.020  1.466
 XJG  N9   C17   single    1.463  0.020  1.463
 XJG  C10  C11   single    1.494  0.020  1.494
 XJG  C11  C12   aromatic  1.386  0.020  1.386
 XJG  C11  C16   aromatic  1.384  0.020  1.384
 XJG  C12  C13   aromatic  1.390  0.020  1.390
 XJG  C13  C14   aromatic  1.392  0.020  1.392
 XJG  C14  C15   aromatic  1.390  0.020  1.390
 XJG  C15  C16   aromatic  1.385  0.020  1.385
 XJG  C16  C17   single    1.496  0.020  1.496
 XJG  C18  O19   single    1.334  0.020  1.334
 XJG  C18  C20   aromatic  1.394  0.020  1.394
 XJG  C20  C21   aromatic  1.387  0.020  1.387
 XJG  C21  O22   single    1.339  0.020  1.339
 XJG  O22  C19   single    1.415  0.020  1.415
 XJG  C1   H11C  single    0.970  0.020  1.090
 XJG  C1   H12C  single    0.970  0.020  1.090
 XJG  C1   H13C  single    0.970  0.020  1.090
 XJG  C2   H2    single    0.970  0.020  1.090
 XJG  C3   H31C  single    0.970  0.020  1.090
 XJG  C3   H32C  single    0.970  0.020  1.090
 XJG  C3   H33C  single    0.970  0.020  1.090
 XJG  C5   H5    single    0.930  0.020  1.080
 XJG  C10  H101  single    0.970  0.020  1.090
 XJG  C10  H102  single    0.970  0.020  1.090
 XJG  C17  H171  single    0.970  0.020  1.090
 XJG  C17  H172  single    0.970  0.020  1.090
 XJG  C12  H12   single    0.930  0.020  1.080
 XJG  C13  H13   single    0.930  0.020  1.080
 XJG  C14  H14   single    0.930  0.020  1.080
 XJG  C15  H15   single    0.930  0.020  1.080
 XJG  O19  H19   single    0.850  0.020  0.980
 XJG  C20  H20   single    0.930  0.020  1.080
 XJG  C19  H191  single    0.970  0.020  1.090
 XJG  C19  H192  single    0.970  0.020  1.090
 XJG  C19  H193  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
 XJG  H13C  C1   H12C  107.84  3.000
 XJG  H13C  C1   H11C  107.80  3.000
 XJG  H12C  C1   H11C  107.74  3.000
 XJG  H13C  C1   C2    110.53  3.000
 XJG  H12C  C1   C2    112.18  3.000
 XJG  H11C  C1   C2    110.60  3.000
 XJG  H2    C2   C4    107.79  3.000
 XJG  H2    C2   C3    106.89  3.000
 XJG  C4    C2   C3    113.55  3.000
 XJG  H2    C2   C1    107.73  3.000
 XJG  C4    C2   C1    110.87  3.000
 XJG  C3    C2   C1    109.75  3.000
 XJG  H33C  C3   H32C  107.81  3.000
 XJG  H33C  C3   H31C  106.81  3.000
 XJG  H32C  C3   H31C  108.08  3.000
 XJG  H33C  C3   C2    109.57  3.000
 XJG  H32C  C3   C2    112.20  3.000
 XJG  H31C  C3   C2    112.15  3.000
 XJG  C21   C4   C5    116.96  3.000
 XJG  C21   C4   C2    120.63  3.000
 XJG  C5    C4   C2    122.40  3.000
 XJG  H5    C5   C6    118.47  3.000
 XJG  H5    C5   C4    117.56  3.000
 XJG  C6    C5   C4    123.92  3.000
 XJG  C18   C6   C7    117.74  3.000
 XJG  C18   C6   C5    117.48  3.000
 XJG  C7    C6   C5    124.69  3.000
 XJG  N9    C7   O8    119.22  3.000
 XJG  N9    C7   C6    121.79  3.000
 XJG  O8    C7   C6    118.96  3.000
 XJG  C17   N9   C10   112.51  3.000
 XJG  C17   N9   C7    127.52  3.000
 XJG  C10   N9   C7    118.73  3.000
 XJG  H102  C10  H101  107.45  3.000
 XJG  H102  C10  C11   112.42  3.000
 XJG  H101  C10  C11   112.10  3.000
 XJG  H102  C10  N9    111.29  3.000
 XJG  H101  C10  N9    110.79  3.000
 XJG  C11   C10  N9    102.83  3.000
 XJG  C16   C11  C12   120.77  3.000
 XJG  C16   C11  C10   110.64  3.000
 XJG  C12   C11  C10   128.59  3.000
 XJG  H12   C12  C13   120.45  3.000
 XJG  H12   C12  C11   120.93  3.000
 XJG  C13   C12  C11   118.61  3.000
 XJG  H13   C13  C14   119.72  3.000
 XJG  H13   C13  C12   119.72  3.000
 XJG  C14   C13  C12   120.57  3.000
 XJG  H14   C14  C15   119.67  3.000
 XJG  H14   C14  C13   119.78  3.000
 XJG  C15   C14  C13   120.55  3.000
 XJG  H15   C15  C16   121.04  3.000
 XJG  H15   C15  C14   120.44  3.000
 XJG  C16   C15  C14   118.53  3.000
 XJG  C17   C16  C15   128.48  3.000
 XJG  C17   C16  C11   110.53  3.000
 XJG  C15   C16  C11   120.97  3.000
 XJG  H172  C17  H171  107.88  3.000
 XJG  H172  C17  C16   112.96  3.000
 XJG  H171  C17  C16   109.84  3.000
 XJG  H172  C17  N9    111.40  3.000
 XJG  H171  C17  N9    112.00  3.000
 XJG  C16   C17  N9    102.78  3.000
 XJG  C20   C18  O19   117.36  3.000
 XJG  C20   C18  C6    119.87  3.000
 XJG  O19   C18  C6    122.77  3.000
 XJG  H19   O19  C18   106.24  3.000
 XJG  H20   C20  C21   121.56  3.000
 XJG  H20   C20  C18   117.79  3.000
 XJG  C21   C20  C18   120.63  3.000
 XJG  O22   C21  C20   122.96  3.000
 XJG  O22   C21  C4    116.10  3.000
 XJG  C20   C21  C4    120.93  3.000
 XJG  C19   O22  C21   119.41  3.000
 XJG  H193  C19  H192  108.96  3.000
 XJG  H193  C19  H191  108.92  3.000
 XJG  H192  C19  H191  108.85  3.000
 XJG  H193  C19  O22   111.77  3.000
 XJG  H192  C19  O22   111.86  3.000
 XJG  H191  C19  O22   106.39  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
 XJG  CONST_01  C18   C6   C5   C4      0.00   0.0  0
 XJG  CONST_02  C18   C20  C21  C4      0.00   0.0  0
 XJG  CONST_03  C20   C21  C4   C5      0.00   0.0  0
 XJG  CONST_04  C20   C18  C6   C5      0.00   0.0  0
 XJG  CONST_05  C21   C4   C5   C6      0.00   0.0  0
 XJG  CONST_06  C21   C20  C18  C6      0.00   0.0  0
 XJG  CONST_07  C14   C13  C12  C11     0.00   0.0  0
 XJG  CONST_08  C14   C15  C16  C11     0.00   0.0  0
 XJG  CONST_09  C15   C16  C11  C12     0.00   0.0  0
 XJG  CONST_10  C15   C14  C13  C12     0.00   0.0  0
 XJG  CONST_11  C16   C11  C12  C13     0.00   0.0  0
 XJG  CONST_12  C16   C15  C14  C13     0.00   0.0  0
 XJG  CONST_13  C6    C5   C4   C2    180.00   0.0  0
 XJG  CONST_14  C20   C21  C4   C2    180.00   0.0  0
 XJG  CONST_15  C7    C6   C5   C4    180.00   0.0  0
 XJG  CONST_16  O22   C21  C4   C5    180.00   0.0  0
 XJG  CONST_17  O19   C18  C6   C5    180.00   0.0  0
 XJG  CONST_18  C20   C18  C6   C7    180.00   0.0  0
 XJG  CONST_19  O22   C21  C20  C18   180.00   0.0  0
 XJG  CONST_20  C21   C20  C18  O19   180.00   0.0  0
 XJG  CONST_21  C10   N9   C7   C6    180.00   0.0  0
 XJG  CONST_22  C17   N9   C7   C6      0.00   0.0  0
 XJG  CONST_23  H20   C20  C21  C4    180.00   0.0  0
 XJG  CONST_24  H12   C12  C11  C10     0.00   0.0  0
 XJG  CONST_25  H13   C13  C12  C11   180.00   0.0  0
 XJG  CONST_26  H15   C15  C16  C11   180.00   0.0  0
 XJG  CONST_27  H14   C14  C13  C12   180.00   0.0  0
 XJG  CONST_28  H5    C5   C6   C18   180.00   0.0  0
 XJG  CONST_29  C10   N9   C7   O8      0.00   0.0  0
 XJG  CONST_30  C17   N9   C7   O8    180.00   0.0  0
 XJG  Var_01    C12   C11  C10  N9    176.12  30.0  1
 XJG  Var_02    C11   C16  C17  N9      6.53  30.0  1
 XJG  Var_03    C16   C17  N9   C10    -8.78  30.0  1
 XJG  Var_04    C17   N9   C10  C11     7.60  30.0  1
 XJG  Var_05    N9    C7   C6   C5     29.43  30.0  2
 XJG  Var_06    C5    C4   C2   C1   -100.53  30.0  2
 XJG  Var_07    H11C  C1   C2   C4   -176.77  30.0  3
 XJG  Var_08    H31C  C3   C2   C4    -70.20  30.0  3
 XJG  Var_09    H191  C19  O22  C21   179.61  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
 XJG  plan-1  C2   0.020
 XJG  plan-1  C4   0.020
 XJG  plan-1  C5   0.020
 XJG  plan-1  C6   0.020
 XJG  plan-1  C7   0.020
 XJG  plan-1  C18  0.020
 XJG  plan-1  O19  0.020
 XJG  plan-1  C20  0.020
 XJG  plan-1  C21  0.020
 XJG  plan-1  O22  0.020
 XJG  plan-1  H5   0.020
 XJG  plan-1  H20  0.020
 XJG  plan-2  C10  0.020
 XJG  plan-2  C11  0.020
 XJG  plan-2  C12  0.020
 XJG  plan-2  C13  0.020
 XJG  plan-2  C14  0.020
 XJG  plan-2  C15  0.020
 XJG  plan-2  C16  0.020
 XJG  plan-2  C17  0.020
 XJG  plan-2  H12  0.020
 XJG  plan-2  H13  0.020
 XJG  plan-2  H14  0.020
 XJG  plan-2  H15  0.020
 XJG  plan-3  C6   0.020
 XJG  plan-3  C7   0.020
 XJG  plan-3  O8   0.020
 XJG  plan-3  N9   0.020
 XJG  plan-3  C10  0.020
 XJG  plan-3  C17  0.020

