# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Mar  8 17:03:05 2022
#   Inital geometry file: a 115 line input string
#   Ligand name: [4-(1,3-dihydro-2H-isoindole-2-carbonyl)-5-hydroxy-2-(propan-2-yl)phenyl]acetonitrile
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(C)c1cc(c(O)cc1CC#N)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
 871  871  '[4-(1,3-dihydro-2H-isoindole-2-carbonyl)-5-hydroxy-2-(propan-2-yl)phenyl]acetonitrile'  ligand  44  24  .  2022-03-10  2022-03-10
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_871
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
 871  C23  C  CR56  0   0.078   3.4005  -0.7197  -0.2734
 871  C17  C  CH2   0  -0.270   3.0968   1.3694   0.7988
 871  C20  C  CR16  0  -0.231   6.1519  -0.5780  -0.4174
 871  C12  C  CSP   0   0.162  -5.4228  -0.4391  -0.1975
 871  C11  C  CH2   0  -0.645  -4.4697  -0.3603  -1.2960
 871  C18  C  CR56  0   0.057   4.0665   0.3829   0.2322
 871  C19  C  CR16  0  -0.293   5.4479   0.4675   0.1680
 871  C21  C  CR16  0  -0.237   5.4805  -1.6866  -0.9262
 871  N13  N  NS    0  -0.285  -6.1617  -0.4911   0.6828
 871  C01  C  CH3   0  -0.616  -1.6651  -3.2021  -0.2833
 871  C03  C  CH3   0  -0.625  -2.7711  -2.3413   1.8188
 871  C04  C  CR6   0   0.154  -2.2730  -0.7716  -0.0782
 871  C05  C  CR16  0  -0.303  -1.0374  -0.2743   0.3106
 871  C06  C  CR6   0  -0.161  -0.6043   1.0145   0.0129
 871  C07  C  CR6   0   0.368  -1.4908   1.8794  -0.6546
 871  O08  O  OH1   0  -0.610  -1.2053   3.1592  -0.9130
 871  C09  C  CR16  0  -0.350  -2.7180   1.3839  -1.0828
 871  C10  C  CR6   0   0.082  -3.1069   0.0820  -0.8086
 871  O15  O  O     0  -0.502   0.8025   2.7667   0.6968
 871  N16  N  NR5   0  -0.506   1.7996   0.7766   0.4621
 871  C22  C  CR16  0  -0.292   4.0950  -1.7673  -0.8559
 871  C24  C  CH2   0  -0.301   1.9264  -0.5890  -0.0509
 871  H1   H  HCH2  0   0.259   3.2083   1.4866   1.8808
 871  H2   H  HCH2  0   0.271   3.2005   2.3590   0.3511
 871  H3   H  HCR6  0   0.242   7.2313  -0.5300  -0.4800
 871  H4   H  HCH2  0   0.313  -4.4355  -1.3319  -1.7927
 871  H5   H  HCH2  0   0.324  -4.8621   0.3467  -2.0286
 871  H6   H  HCR6  0   0.237   5.9713   1.3293   0.5632
 871  H7   H  HCR6  0   0.238   6.0417  -2.4930  -1.3803
 871  H8   H  HCH3  0   0.225  -1.9670  -4.2191  -0.0286
 871  H9   H  HCH3  0   0.228  -1.6206  -3.1252  -1.3701
 871  H10  H  HCH3  0   0.205  -0.6537  -3.0564   0.1016
 871  H11  H  HCH1  0   0.227  -3.6279  -2.4224  -0.1204
 871  H12  H  HCH3  0   0.212  -1.8233  -2.1368   2.3202
 871  H13  H  HCH3  0   0.239  -3.5187  -1.6595   2.2261
 871  H14  H  HCH3  0   0.221  -3.0688  -3.3588   2.0767
 871  H15  H  HCR6  0   0.223  -0.3954  -0.9168   0.8968
 871  H16  H  HOH1  0   0.471  -0.4194   3.3962  -0.3763
 871  H17  H  HCR6  0   0.240  -3.3833   2.0445  -1.6259
 871  H18  H  HCR6  0   0.219   3.5748  -2.6309  -1.2507
 871  H19  H  HCH2  0   0.264   1.3394  -0.7279  -0.9607
 871  H20  H  HCH2  0   0.241   1.5927  -1.3302   0.6800
 871  C14  C  C     0   0.578   0.7151   1.5603   0.4247
 871  C02  C  CH1   0  -0.348  -2.6491  -2.1887   0.3026

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
 871  C03  C02  single    1.529  0.020  1.529
 871  C11  C10  single    1.513  0.020  1.513
 871  C11  C12  single    1.456  0.020  1.456
 871  C09  C10  aromatic  1.386  0.020  1.386
 871  C09  C07  aromatic  1.391  0.020  1.391
 871  C10  C04  aromatic  1.399  0.020  1.399
 871  O08  C07  single    1.337  0.020  1.337
 871  C07  C06  aromatic  1.407  0.020  1.407
 871  O15  C14  double    1.240  0.020  1.240
 871  C04  C02  single    1.515  0.020  1.515
 871  C04  C05  aromatic  1.387  0.020  1.387
 871  C02  C01  single    1.529  0.020  1.529
 871  C12  N13  triple    1.151  0.020  1.151
 871  C06  C05  aromatic  1.392  0.020  1.392
 871  C06  C14  single    1.486  0.020  1.486
 871  C14  N16  single    1.339  0.020  1.339
 871  N16  C17  single    1.465  0.020  1.465
 871  N16  C24  single    1.464  0.020  1.464
 871  C17  C18  single    1.495  0.020  1.495
 871  C24  C23  single    1.496  0.020  1.496
 871  C18  C23  aromatic  1.384  0.020  1.384
 871  C18  C19  aromatic  1.386  0.020  1.386
 871  C23  C22  aromatic  1.385  0.020  1.385
 871  C19  C20  aromatic  1.390  0.020  1.390
 871  C22  C21  aromatic  1.390  0.020  1.390
 871  C20  C21  aromatic  1.392  0.020  1.392
 871  C17  H1   single    0.970  0.020  1.090
 871  C17  H2   single    0.970  0.020  1.090
 871  C20  H3   single    0.930  0.020  1.080
 871  C11  H4   single    0.970  0.020  1.090
 871  C11  H5   single    0.970  0.020  1.090
 871  C19  H6   single    0.930  0.020  1.080
 871  C21  H7   single    0.930  0.020  1.080
 871  C01  H8   single    0.970  0.020  1.090
 871  C01  H9   single    0.970  0.020  1.090
 871  C01  H10  single    0.970  0.020  1.090
 871  C02  H11  single    0.970  0.020  1.090
 871  C03  H12  single    0.970  0.020  1.090
 871  C03  H13  single    0.970  0.020  1.090
 871  C03  H14  single    0.970  0.020  1.090
 871  C05  H15  single    0.930  0.020  1.080
 871  O08  H16  single    0.850  0.020  0.980
 871  C09  H17  single    0.930  0.020  1.080
 871  C22  H18  single    0.930  0.020  1.080
 871  C24  H19  single    0.970  0.020  1.090
 871  C24  H20  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
 871  C24  C23  C22  128.49  3.000
 871  C22  C23  C18  120.99  3.000
 871  C24  C23  C18  110.49  3.000
 871  H2   C17  H1   107.40  3.000
 871  H2   C17  N16  110.90  3.000
 871  H1   C17  N16  111.15  3.000
 871  H2   C17  C18  112.42  3.000
 871  H1   C17  C18  112.30  3.000
 871  N16  C17  C18  102.72  3.000
 871  H3   C20  C21  119.67  3.000
 871  H3   C20  C19  119.75  3.000
 871  C21  C20  C19  120.58  3.000
 871  N13  C12  C11  180.00  3.000
 871  H5   C11  H4   106.41  3.000
 871  H5   C11  C10  110.53  3.000
 871  H4   C11  C10  112.24  3.000
 871  H5   C11  C12  107.82  3.000
 871  H4   C11  C12  108.39  3.000
 871  C10  C11  C12  111.23  3.000
 871  C19  C18  C17  128.61  3.000
 871  C19  C18  C23  120.77  3.000
 871  C17  C18  C23  110.62  3.000
 871  H6   C19  C18  120.90  3.000
 871  H6   C19  C20  120.51  3.000
 871  C18  C19  C20  118.60  3.000
 871  H7   C21  C22  119.66  3.000
 871  H7   C21  C20  119.77  3.000
 871  C22  C21  C20  120.56  3.000
 871  H10  C01  H9   107.70  3.000
 871  H10  C01  H8   107.36  3.000
 871  H9   C01  H8   108.04  3.000
 871  H10  C01  C02  111.87  3.000
 871  H9   C01  C02  111.18  3.000
 871  H8   C01  C02  110.51  3.000
 871  H14  C03  H13  107.92  3.000
 871  H14  C03  H12  107.64  3.000
 871  H13  C03  H12  107.84  3.000
 871  H14  C03  C02  110.45  3.000
 871  H13  C03  C02  111.26  3.000
 871  H12  C03  C02  111.57  3.000
 871  C10  C04  C05  117.28  3.000
 871  C05  C04  C02  119.08  3.000
 871  C10  C04  C02  123.64  3.000
 871  H15  C05  C06  118.78  3.000
 871  H15  C05  C04  117.89  3.000
 871  C06  C05  C04  123.31  3.000
 871  C07  C06  C05  118.33  3.000
 871  C05  C06  C14  123.86  3.000
 871  C07  C06  C14  117.72  3.000
 871  C09  C07  O08  118.03  3.000
 871  O08  C07  C06  123.08  3.000
 871  C09  C07  C06  118.88  3.000
 871  H16  O08  C07  107.26  3.000
 871  H17  C09  C10  119.96  3.000
 871  H17  C09  C07  118.62  3.000
 871  C10  C09  C07  121.41  3.000
 871  C09  C10  C04  120.60  3.000
 871  C04  C10  C11  121.77  3.000
 871  C09  C10  C11  117.61  3.000
 871  C24  N16  C14  127.33  3.000
 871  C24  N16  C17  112.40  3.000
 871  C14  N16  C17  119.13  3.000
 871  H18  C22  C21  120.46  3.000
 871  H18  C22  C23  121.04  3.000
 871  C21  C22  C23  118.50  3.000
 871  H20  C24  H19  107.87  3.000
 871  H20  C24  N16  111.82  3.000
 871  H19  C24  N16  111.35  3.000
 871  H20  C24  C23  109.94  3.000
 871  H19  C24  C23  113.24  3.000
 871  N16  C24  C23  102.64  3.000
 871  N16  C14  O15  120.42  3.000
 871  N16  C14  C06  120.80  3.000
 871  O15  C14  C06  118.74  3.000
 871  H11  C02  C04  109.00  3.000
 871  H11  C02  C03  106.94  3.000
 871  C04  C02  C03  111.26  3.000
 871  H11  C02  C01  106.65  3.000
 871  C04  C02  C01  111.34  3.000
 871  C03  C02  C01  111.42  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
 871  CONST_01  C20  C19  C18  C23     0.00   0.0  0
 871  CONST_02  C20  C21  C22  C23     0.00   0.0  0
 871  CONST_03  C21  C22  C23  C18     0.00   0.0  0
 871  CONST_04  C21  C20  C19  C18     0.00   0.0  0
 871  CONST_05  C22  C23  C18  C19     0.00   0.0  0
 871  CONST_06  C22  C21  C20  C19     0.00   0.0  0
 871  CONST_07  C07  C09  C10  C04     0.00   0.0  0
 871  CONST_08  C07  C06  C05  C04     0.00   0.0  0
 871  CONST_09  C09  C10  C04  C05     0.00   0.0  0
 871  CONST_10  C09  C07  C06  C05     0.00   0.0  0
 871  CONST_11  C10  C09  C07  C06     0.00   0.0  0
 871  CONST_12  C10  C04  C05  C06     0.00   0.0  0
 871  CONST_13  C09  C07  C06  C14   180.00   0.0  0
 871  CONST_14  C04  C05  C06  C14   180.00   0.0  0
 871  CONST_15  C07  C09  C10  C11   180.00   0.0  0
 871  CONST_16  C05  C04  C10  C11   180.00   0.0  0
 871  CONST_17  C09  C10  C04  C02   180.00   0.0  0
 871  CONST_18  C06  C05  C04  C02   180.00   0.0  0
 871  CONST_19  O08  C07  C06  C05   180.00   0.0  0
 871  CONST_20  C10  C09  C07  O08   180.00   0.0  0
 871  CONST_21  C06  C14  N16  C17   180.00   0.0  0
 871  CONST_22  C24  N16  C14  C06     0.00   0.0  0
 871  CONST_23  H6   C19  C18  C23   180.00   0.0  0
 871  CONST_24  H7   C21  C22  C23   180.00   0.0  0
 871  CONST_25  H18  C22  C21  C20   180.00   0.0  0
 871  CONST_26  H3   C20  C19  C18   180.00   0.0  0
 871  CONST_27  H17  C09  C10  C04   180.00   0.0  0
 871  CONST_28  H15  C05  C06  C07   180.00   0.0  0
 871  CONST_29  O15  C14  N16  C17     0.00   0.0  0
 871  CONST_30  C24  N16  C14  O15   180.00   0.0  0
 871  Var_01    C17  N16  C24  C23   -10.91  30.0  1
 871  Var_02    N16  C17  C18  C23    -4.77  30.0  1
 871  Var_03    C24  N16  C17  C18     9.93  30.0  1
 871  Var_04    N16  C24  C23  C18     7.56  30.0  1
 871  Var_05    N16  C14  C06  C05    35.42  30.0  2
 871  Var_06    C09  C10  C11  C12  -105.14  30.0  2
 871  Var_07    C10  C04  C02  C01   119.88  30.0  2
 871  Var_08    C10  C11  C12  N13    11.72  30.0  1
 871  Var_09    H12  C03  C02  C04   -61.87  30.0  3
 871  Var_10    H8   C01  C02  C04  -178.13  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
 871  plan-1  C11  0.020
 871  plan-1  C04  0.020
 871  plan-1  C05  0.020
 871  plan-1  C06  0.020
 871  plan-1  C07  0.020
 871  plan-1  O08  0.020
 871  plan-1  C09  0.020
 871  plan-1  C10  0.020
 871  plan-1  H15  0.020
 871  plan-1  H17  0.020
 871  plan-1  C14  0.020
 871  plan-1  C02  0.020
 871  plan-2  C23  0.020
 871  plan-2  C17  0.020
 871  plan-2  C20  0.020
 871  plan-2  C18  0.020
 871  plan-2  C19  0.020
 871  plan-2  C21  0.020
 871  plan-2  C22  0.020
 871  plan-2  C24  0.020
 871  plan-2  H3   0.020
 871  plan-2  H6   0.020
 871  plan-2  H7   0.020
 871  plan-2  H18  0.020
 871  plan-3  C17  0.020
 871  plan-3  C06  0.020
 871  plan-3  O15  0.020
 871  plan-3  N16  0.020
 871  plan-3  C24  0.020
 871  plan-3  C14  0.020

