# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat May  2 07:53:02 2020
#   Inital geometry file: a 87 line input string
#   Ligand name: 2-(3-methoxypropyl)-3-oxidanylidene-1H-isoindole-4-carboxamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COCCCN1Cc2cccc(C(N)=O)c2C1=O
#
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
 FSU  FSU  2-(3-methoxypropyl)-3-oxidanylidene-1H-isoindole-4-carboxamide  ligand  34  18  .  2021-08-09  2021-08-09  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_FSU
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
 FSU  C1    C  CR5   0   0.550   0.3037  -0.4428  -0.3174
 FSU  N2    N  NR5   0  -0.509  -0.6468   0.4955  -0.5406
 FSU  C3    C  CR56  0  -0.071   1.5188   0.2992   0.0914
 FSU  C4    C  CR56  0   0.092   1.2372   1.6543   0.0718
 FSU  C5    C  CR6   0  -0.078   2.7858  -0.1753   0.4030
 FSU  C6    C  CH2   0  -0.273  -0.1938   1.8504  -0.3150
 FSU  C7    C  C     0   0.440   3.0830  -1.6415   0.5285
 FSU  O8    O  O     0  -0.480   0.1759  -1.6481  -0.4514
 FSU  O9    O  O     0  -0.468   2.6246  -2.2998   1.4466
 FSU  N10   N  NH2   0  -0.784   3.9148  -2.1202  -0.4030
 FSU  C11   C  CH2   0  -0.292  -1.9951   0.1948  -0.9523
 FSU  C12   C  CR16  0  -0.328   2.2125   2.5895   0.3708
 FSU  C13   C  CR16  0  -0.273   3.7728   0.7616   0.6852
 FSU  C14   C  CH2   0  -0.479  -2.9942   0.2402   0.1992
 FSU  C15   C  CR16  0  -0.235   3.4857   2.1256   0.6736
 FSU  O16   O  O2    0  -0.486  -5.2840  -0.0311   0.7980
 FSU  C17   C  CH2   0  -0.124  -4.3853  -0.1285  -0.2779
 FSU  C18   C  CH3   0  -0.397  -6.5977  -0.3706   0.4370
 FSU  H61   H  HCH2  0   0.275  -0.2962   2.4572  -1.2194
 FSU  HN10  H  HNH2  0   0.414   4.2432  -1.5505  -1.1636
 FSU  HN1A  H  HNH2  0   0.407   4.2015  -3.0863  -0.3879
 FSU  H11   H  HCH2  0   0.252  -2.2842   0.9038  -1.7324
 FSU  H11A  H  HCH2  0   0.257  -1.9931  -0.7954  -1.4099
 FSU  H12   H  HCR6  0   0.265   1.9980   3.6504   0.3634
 FSU  H13   H  HCR6  0   0.272   4.7743   0.4329   0.9322
 FSU  H14   H  HCH2  0   0.239  -2.6758  -0.4525   0.9824
 FSU  H14A  H  HCH2  0   0.236  -3.0148   1.2420   0.6374
 FSU  H15   H  HCR6  0   0.270   4.2722   2.8318   0.9051
 FSU  H17   H  HCH2  0   0.197  -4.6912   0.5372  -1.0993
 FSU  H17A  H  HCH2  0   0.198  -4.3807  -1.1488  -0.6902
 FSU  H18   H  HCH3  0   0.233  -7.2319  -0.2479   1.3146
 FSU  H18A  H  HCH3  0   0.203  -6.9848   0.2736  -0.3618
 FSU  H18B  H  HCH3  0   0.203  -6.6767  -1.4099   0.0958
 FSU  H62   H  HCH2  0   0.274  -0.7642   2.3436   0.4777

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
 FSU  C1   N2    single    1.354  0.020  1.354
 FSU  C1   C3    single    1.481  0.020  1.481
 FSU  C1   O8    double    1.219  0.020  1.219
 FSU  N2   C6    single    1.446  0.020  1.446
 FSU  N2   C11   single    1.441  0.020  1.441
 FSU  C3   C4    aromatic  1.384  0.020  1.384
 FSU  C3   C5    aromatic  1.388  0.020  1.388
 FSU  C4   C6    single    1.495  0.020  1.495
 FSU  C4   C12   aromatic  1.384  0.020  1.384
 FSU  C5   C7    single    1.501  0.020  1.501
 FSU  C5   C13   aromatic  1.390  0.020  1.390
 FSU  C7   O9    double    1.219  0.020  1.219
 FSU  C7   N10   single    1.337  0.020  1.337
 FSU  C11  C14   single    1.525  0.020  1.525
 FSU  C12  C15   aromatic  1.388  0.020  1.388
 FSU  C13  C15   aromatic  1.394  0.020  1.394
 FSU  C14  C17   single    1.516  0.020  1.516
 FSU  O16  C17   single    1.405  0.020  1.405
 FSU  O16  C18   single    1.404  0.020  1.404
 FSU  C6   H61   single    0.970  0.020  1.090
 FSU  N10  HN10  single    0.860  0.020  1.020
 FSU  N10  HN1A  single    0.860  0.020  1.020
 FSU  C11  H11   single    0.970  0.020  1.090
 FSU  C11  H11A  single    0.970  0.020  1.090
 FSU  C12  H12   single    0.930  0.020  1.080
 FSU  C13  H13   single    0.930  0.020  1.080
 FSU  C14  H14   single    0.970  0.020  1.090
 FSU  C14  H14A  single    0.970  0.020  1.090
 FSU  C15  H15   single    0.930  0.020  1.080
 FSU  C17  H17   single    0.970  0.020  1.090
 FSU  C17  H17A  single    0.970  0.020  1.090
 FSU  C18  H18   single    0.970  0.020  1.090
 FSU  C18  H18A  single    0.970  0.020  1.090
 FSU  C18  H18B  single    0.970  0.020  1.090
 FSU  C6   H62   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
 FSU  O8    C1   C3    127.69  3.000
 FSU  O8    C1   N2    126.39  3.000
 FSU  C3    C1   N2    105.91  3.000
 FSU  C11   N2   C6    122.21  3.000
 FSU  C11   N2   C1    123.99  3.000
 FSU  C6    N2   C1    113.80  3.000
 FSU  C5    C3   C4    121.56  3.000
 FSU  C5    C3   C1    129.75  3.000
 FSU  C4    C3   C1    108.63  3.000
 FSU  C12   C4   C6    129.92  3.000
 FSU  C12   C4   C3    121.00  3.000
 FSU  C6    C4   C3    109.07  3.000
 FSU  C13   C5   C7    120.05  3.000
 FSU  C13   C5   C3    117.60  3.000
 FSU  C7    C5   C3    122.22  3.000
 FSU  H62   C6   H61   107.46  3.000
 FSU  H62   C6   C4    111.75  3.000
 FSU  H61   C6   C4    112.10  3.000
 FSU  H62   C6   N2    111.84  3.000
 FSU  H61   C6   N2    111.18  3.000
 FSU  C4    C6   N2    102.55  3.000
 FSU  N10   C7   O9    124.40  3.000
 FSU  N10   C7   C5    114.49  3.000
 FSU  O9    C7   C5    121.05  3.000
 FSU  HN1A  N10  HN10  117.49  3.000
 FSU  HN1A  N10  C7    120.64  3.000
 FSU  HN10  N10  C7    121.81  3.000
 FSU  H11A  C11  H11   106.85  3.000
 FSU  H11A  C11  C14   110.18  3.000
 FSU  H11   C11  C14   110.26  3.000
 FSU  H11A  C11  N2    107.91  3.000
 FSU  H11   C11  N2    108.42  3.000
 FSU  C14   C11  N2    113.01  3.000
 FSU  H12   C12  C15   120.71  3.000
 FSU  H12   C12  C4    121.41  3.000
 FSU  C15   C12  C4    117.88  3.000
 FSU  H13   C13  C15   119.31  3.000
 FSU  H13   C13  C5    119.91  3.000
 FSU  C15   C13  C5    120.78  3.000
 FSU  H14A  C14  H14   107.38  3.000
 FSU  H14A  C14  C17   109.37  3.000
 FSU  H14   C14  C17   109.79  3.000
 FSU  H14A  C14  C11   110.01  3.000
 FSU  H14   C14  C11   109.35  3.000
 FSU  C17   C14  C11   110.87  3.000
 FSU  H15   C15  C13   119.15  3.000
 FSU  H15   C15  C12   119.68  3.000
 FSU  C13   C15  C12   121.17  3.000
 FSU  C18   O16  C17   112.63  3.000
 FSU  H17A  C17  H17   106.40  3.000
 FSU  H17A  C17  O16   110.72  3.000
 FSU  H17   C17  O16   110.59  3.000
 FSU  H17A  C17  C14   109.85  3.000
 FSU  H17   C17  C14   110.04  3.000
 FSU  O16   C17  C14   109.21  3.000
 FSU  H18B  C18  H18A  107.73  3.000
 FSU  H18B  C18  H18   108.38  3.000
 FSU  H18A  C18  H18   108.37  3.000
 FSU  H18B  C18  O16   112.11  3.000
 FSU  H18A  C18  O16   112.05  3.000
 FSU  H18   C18  O16   108.08  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
 FSU  CONST_01  C15   C12  C4   C3      0.00   0.0  0
 FSU  CONST_02  C15   C13  C5   C3      0.00   0.0  0
 FSU  CONST_03  C13   C5   C3   C4      0.00   0.0  0
 FSU  CONST_04  C13   C15  C12  C4      0.00   0.0  0
 FSU  CONST_05  C12   C4   C3   C5      0.00   0.0  0
 FSU  CONST_06  C12   C15  C13  C5      0.00   0.0  0
 FSU  CONST_07  C6    N2   C1   C3      0.00   0.0  0
 FSU  CONST_08  C7    C5   C3   C1      0.00   0.0  0
 FSU  CONST_09  C7    C5   C3   C4    180.00   0.0  0
 FSU  CONST_10  C15   C13  C5   C7    180.00   0.0  0
 FSU  CONST_11  C11   N2   C1   C3    180.00   0.0  0
 FSU  CONST_12  O8    C1   N2   C6    180.00   0.0  0
 FSU  CONST_13  H12   C12  C4   C3    180.00   0.0  0
 FSU  CONST_14  H13   C13  C5   C3    180.00   0.0  0
 FSU  CONST_15  H15   C15  C12  C4    180.00   0.0  0
 FSU  CONST_16  C11   N2   C1   O8      0.00   0.0  0
 FSU  CONST_17  HN10  N10  C7   C5      0.00   0.0  0
 FSU  CONST_18  HN1A  N10  C7   C5    180.00   0.0  0
 FSU  Var_01    H61   C6   N2   C1    121.09  30.0  1
 FSU  Var_02    C14   C11  N2   C1    100.37  30.0  3
 FSU  Var_03    O9    C7   C5   C3    -68.58  30.0  2
 FSU  Var_04    C17   C14  C11  N2   -178.08  30.0  3
 FSU  Var_05    O16   C17  C14  C11  -178.00  30.0  3
 FSU  Var_06    H18   C18  O16  C17  -178.71  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
 FSU  plan-1  C5    0.020
 FSU  plan-1  C7    0.020
 FSU  plan-1  O9    0.020
 FSU  plan-1  N10   0.020
 FSU  plan-1  HN10  0.020
 FSU  plan-1  HN1A  0.020
 FSU  plan-2  C1    0.020
 FSU  plan-2  N2    0.020
 FSU  plan-2  C3    0.020
 FSU  plan-2  C4    0.020
 FSU  plan-2  C5    0.020
 FSU  plan-2  C6    0.020
 FSU  plan-2  C7    0.020
 FSU  plan-2  O8    0.020
 FSU  plan-2  C11   0.020
 FSU  plan-2  C12   0.020
 FSU  plan-2  C13   0.020
 FSU  plan-2  C15   0.020
 FSU  plan-2  H12   0.020
 FSU  plan-2  H13   0.020
 FSU  plan-2  H15   0.020

