# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Apr 16 04:50:01 2020
#   Inital geometry file: a 80 line input string
#   Ligand name: ethyl 3-methyl-4-oxo-4,5,6,7-tetrahydro-2H-isoindole-1-carboxylate
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCOC(=O)c1[nH]c(C)c2C(=O)CCCc12
#
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
 88P  88P  'ethyl 3-methyl-4-oxo-4,5,6,7-tetrahydro-2H-isoindole-1-carboxylate'  ligand  31  16  .  2021-08-06  2021-08-06  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_88P
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
 88P  C4   C  CR56  0  -0.158   1.5917  -0.3259  -0.0614
 88P  C5   C  CR6   0   0.330   3.0212  -0.0880  -0.0994
 88P  C6   C  C     0  -0.567   3.4145   1.3696  -0.2032
 88P  C7   C  CR5   0   0.120  -0.6070   0.1015  -0.0542
 88P  C8   C  CR5   0   0.364   0.9133  -1.5476  -0.0587
 88P  C10  C  CH2   0  -0.175  -4.2525   0.2413  -0.0211
 88P  C3   C  CR56  0   0.056   0.6271   0.7115  -0.0565
 88P  C9   C  C     0   0.564  -1.9271   0.7022  -0.0582
 88P  C2   C  C     0  -0.516   1.0097   2.1528  -0.0535
 88P  C1   C  C     0  -0.463   2.4293   2.3109   0.4867
 88P  C12  C  CH3   0  -0.727   1.4255  -2.9401  -0.0595
 88P  C11  C  CH3   0  -0.688  -5.1455  -0.9703   0.0854
 88P  N13  N  NR15  0  -0.673  -0.3914  -1.2636  -0.0539
 88P  O14  O  O     0  -0.430   3.8488  -0.9845  -0.0841
 88P  O16  O  O     0  -0.459  -2.1289   1.8957  -0.1013
 88P  O15  O  O2    0  -0.477  -2.8904  -0.2124  -0.0118
 88P  H1   H  H     0   0.264   4.4235   1.4968   0.1925
 88P  H2   H  H     0   0.265   3.4650   1.6104  -1.2725
 88P  H3   H  HCH2  0   0.235  -4.4490   0.7885  -0.9454
 88P  H4   H  HCH2  0   0.236  -4.4186   0.9236   0.8146
 88P  H5   H  H     0   0.249   0.9604   2.5423  -1.0759
 88P  H6   H  H     0   0.257   0.3070   2.7446   0.5322
 88P  H7   H  H     0   0.236   2.4344   2.1155   1.5625
 88P  H8   H  H     0   0.249   2.7586   3.3421   0.3537
 88P  H9   H  HCH3  0   0.263   1.9449  -3.1634   0.8727
 88P  H10  H  HCH3  0   0.254   0.6150  -3.6572  -0.1772
 88P  H11  H  HCH3  0   0.262   2.1395  -3.0908  -0.8676
 88P  H12  H  HCH3  0   0.240  -6.1854  -0.6448   0.0769
 88P  H13  H  HCH3  0   0.237  -5.0018  -1.6511  -0.7534
 88P  H14  H  HCH3  0   0.237  -4.9744  -1.5166   1.0128
 88P  H15  H  HNR5  0   0.417  -1.1226  -1.9588  -0.0514

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
 88P  C12  C8   single    1.484  0.020  1.484
 88P  O14  C5   double    1.220  0.020  1.220
 88P  C8   C4   aromatic  1.397  0.020  1.397
 88P  C8   N13  aromatic  1.335  0.020  1.335
 88P  C5   C4   single    1.450  0.020  1.450
 88P  C5   C6   single    1.513  0.020  1.513
 88P  C4   C3   aromatic  1.417  0.020  1.417
 88P  N13  C7   aromatic  1.382  0.020  1.382
 88P  C6   C1   single    1.527  0.020  1.527
 88P  C3   C7   aromatic  1.377  0.020  1.377
 88P  C3   C2   single    1.491  0.020  1.491
 88P  C7   C9   single    1.450  0.020  1.450
 88P  O16  C9   double    1.211  0.020  1.211
 88P  C2   C1   single    1.527  0.020  1.527
 88P  C9   O15  single    1.329  0.020  1.329
 88P  O15  C10  single    1.436  0.020  1.436
 88P  C10  C11  single    1.509  0.020  1.509
 88P  C6   H1   single    0.970  0.020  1.090
 88P  C6   H2   single    0.970  0.020  1.090
 88P  C10  H3   single    0.970  0.020  1.090
 88P  C10  H4   single    0.970  0.020  1.090
 88P  C2   H5   single    0.970  0.020  1.090
 88P  C2   H6   single    0.970  0.020  1.090
 88P  C1   H7   single    0.970  0.020  1.090
 88P  C1   H8   single    0.970  0.020  1.090
 88P  C12  H9   single    0.970  0.020  1.090
 88P  C12  H10  single    0.970  0.020  1.090
 88P  C12  H11  single    0.970  0.020  1.090
 88P  C11  H12  single    0.970  0.020  1.090
 88P  C11  H13  single    0.970  0.020  1.090
 88P  C11  H14  single    0.970  0.020  1.090
 88P  N13  H15  single    0.860  0.020  1.020

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
 88P  C3   C4   C8   108.04  3.000
 88P  C3   C4   C5   123.46  3.000
 88P  C8   C4   C5   128.48  3.000
 88P  O14  C5   C6   122.15  3.000
 88P  C6   C5   C4   114.60  3.000
 88P  O14  C5   C4   123.22  3.000
 88P  H2   C6   H1   106.58  3.000
 88P  H2   C6   C1   109.55  3.000
 88P  H1   C6   C1   111.15  3.000
 88P  H2   C6   C5   106.87  3.000
 88P  H1   C6   C5   109.13  3.000
 88P  C1   C6   C5   113.26  3.000
 88P  N13  C7   C9   123.44  3.000
 88P  C9   C7   C3   129.23  3.000
 88P  N13  C7   C3   107.33  3.000
 88P  N13  C8   C12  122.47  3.000
 88P  N13  C8   C4   106.76  3.000
 88P  C12  C8   C4   130.76  3.000
 88P  H4   C10  H3   107.91  3.000
 88P  H4   C10  O15  109.69  3.000
 88P  H3   C10  O15  109.55  3.000
 88P  H4   C10  C11  110.96  3.000
 88P  H3   C10  C11  110.83  3.000
 88P  O15  C10  C11  107.90  3.000
 88P  C2   C3   C7   131.17  3.000
 88P  C2   C3   C4   122.22  3.000
 88P  C7   C3   C4   106.61  3.000
 88P  O15  C9   O16  123.96  3.000
 88P  O15  C9   C7   112.00  3.000
 88P  O16  C9   C7   124.05  3.000
 88P  H6   C2   H5   106.24  3.000
 88P  H6   C2   C1   110.68  3.000
 88P  H5   C2   C1   109.59  3.000
 88P  H6   C2   C3   111.14  3.000
 88P  H5   C2   C3   109.29  3.000
 88P  C1   C2   C3   109.83  3.000
 88P  H8   C1   H7   106.71  3.000
 88P  H8   C1   C2   109.59  3.000
 88P  H7   C1   C2   109.50  3.000
 88P  H8   C1   C6   109.45  3.000
 88P  H7   C1   C6   109.35  3.000
 88P  C2   C1   C6   112.09  3.000
 88P  H11  C12  H10  108.47  3.000
 88P  H11  C12  H9   107.10  3.000
 88P  H10  C12  H9   108.20  3.000
 88P  H11  C12  C8   110.89  3.000
 88P  H10  C12  C8   111.17  3.000
 88P  H9   C12  C8   110.87  3.000
 88P  H14  C11  H13  108.73  3.000
 88P  H14  C11  H12  107.83  3.000
 88P  H13  C11  H12  107.84  3.000
 88P  H14  C11  C10  111.69  3.000
 88P  H13  C11  C10  111.67  3.000
 88P  H12  C11  C10  108.93  3.000
 88P  H15  N13  C8   124.17  3.000
 88P  H15  N13  C7   124.58  3.000
 88P  C8   N13  C7   111.25  3.000
 88P  C9   O15  C10  118.03  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
 88P  CONST_01  C7   N13  C8   C4      0.00   0.0  0
 88P  CONST_02  N13  C7   C3   C4      0.00   0.0  0
 88P  CONST_03  C8   C4   C3   C7      0.00   0.0  0
 88P  CONST_04  C3   C7   N13  C8      0.00   0.0  0
 88P  CONST_05  N13  C8   C4   C3      0.00   0.0  0
 88P  CONST_06  C9   C7   C3   C4    180.00   0.0  0
 88P  CONST_07  C12  C8   C4   C5      0.00   0.0  0
 88P  CONST_08  C12  C8   N13  C7    180.00   0.0  0
 88P  CONST_09  C9   C7   N13  C8    180.00   0.0  0
 88P  CONST_10  C12  C8   C4   C3    180.00   0.0  0
 88P  CONST_11  C2   C3   C7   C9      0.00   0.0  0
 88P  CONST_12  H15  N13  C8   C4    180.00   0.0  0
 88P  Var_01    C1   C6   C5   C4     31.65  30.0  1
 88P  Var_02    C1   C2   C3   C4    -22.21  30.0  1
 88P  Var_03    C2   C1   C6   C5    -56.84  30.0  1
 88P  Var_04    C8   C4   C5   C6    175.31  30.0  1
 88P  Var_05    C3   C2   C1   C6     50.14  30.0  1
 88P  Var_06    O16  C9   C7   C3      2.10  30.0  2
 88P  Var_07    H9   C12  C8   C4     66.42  30.0  2
 88P  Var_08    C11  C10  O15  C9   -178.09  30.0  3
 88P  Var_09    H12  C11  C10  O15  -179.84  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
 88P  plan-1  C4   0.020
 88P  plan-1  C5   0.020
 88P  plan-1  C6   0.020
 88P  plan-1  O14  0.020
 88P  plan-2  C4   0.020
 88P  plan-2  C5   0.020
 88P  plan-2  C7   0.020
 88P  plan-2  C8   0.020
 88P  plan-2  C3   0.020
 88P  plan-2  C9   0.020
 88P  plan-2  C2   0.020
 88P  plan-2  C12  0.020
 88P  plan-2  N13  0.020
 88P  plan-2  H15  0.020
 88P  plan-3  C7   0.020
 88P  plan-3  C9   0.020
 88P  plan-3  O16  0.020
 88P  plan-3  O15  0.020

