# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu May  7 16:33:24 2020
#   Inital geometry file: a 91 line input string
#   Ligand name: (5-oxo-5,6-dihydroindolo[1,2-a]quinazolin-7-yl)acetic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OC(=O)Cc1c2NC(=O)c3ccccc3n2c4ccccc14
#
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
 IQA  IQA  '(5-oxo-5,6-dihydroindolo[1,2-a]quinazolin-7-yl)acetic acid'  ligand  34  22  .  2021-08-11  2021-08-11  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_IQA
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
 IQA  O21   O  OH1   0  -0.592   2.3481   0.1765   4.4698
 IQA  C20   C  C     0   0.561   1.6126   0.4720   3.4048
 IQA  O22   O  O     0  -0.431   1.3136   1.5951   3.0929
 IQA  C18   C  CH2   0  -0.739   1.2113  -0.7753   2.6497
 IQA  C5    C  CR5   0   0.031   0.2985  -0.5004   1.5117
 IQA  C8    C  CR56  0   0.574   0.6197  -0.3652   0.1988
 IQA  N11   N  NR16  0  -0.761   1.8497  -0.4519  -0.3947
 IQA  C10   C  CR6   0   0.544   2.0890  -0.3340  -1.7278
 IQA  O19   O  OC    0  -0.449   3.2125  -0.4394  -2.1859
 IQA  C12   C  CR66  0  -0.171   0.8918  -0.0638  -2.5398
 IQA  C17   C  CR16  0  -0.274   1.0524   0.0821  -3.9156
 IQA  C16   C  CR16  0  -0.261  -0.0278   0.3471  -4.7317
 IQA  C15   C  CR16  0  -0.231  -1.2851   0.4729  -4.1549
 IQA  C14   C  CR16  0  -0.316  -1.4671   0.3318  -2.7907
 IQA  C13   C  CR66  0   0.424  -0.3824   0.0554  -1.9587
 IQA  N9    N  N     0  -0.745  -0.4960  -0.1069  -0.5796
 IQA  C7    C  CR56  0   0.363  -1.6010  -0.0724   0.2775
 IQA  C6    C  CR56  0   0.019  -1.1145  -0.3106   1.5810
 IQA  C4    C  CR16  0  -0.377  -1.9894  -0.3310   2.6666
 IQA  C1    C  CR16  0  -0.261  -3.3374  -0.1238   2.4454
 IQA  C2    C  CR16  0  -0.277  -3.8130   0.1051   1.1531
 IQA  C3    C  CR16  0  -0.291  -2.9605   0.1345   0.0600
 IQA  H21   H  HOH1  0   0.482   2.5966   0.9878   4.9374
 IQA  H181  H  HCH2  0   0.305   2.1251  -1.2865   2.3284
 IQA  H182  H  HCH2  0   0.309   0.7442  -1.4672   3.3575
 IQA  H11   H  HNR6  0   0.426   2.6460  -0.6324   0.2019
 IQA  H17   H  HCR6  0   0.273   2.0440  -0.0161  -4.3358
 IQA  H16   H  HCR6  0   0.269   0.1030   0.4565  -5.7992
 IQA  H15   H  HCR6  0   0.277  -2.1480   0.6845  -4.7721
 IQA  H14   H  HCR6  0   0.282  -2.4635   0.4451  -2.4059
 IQA  H4    H  HCR6  0   0.248  -1.6170  -0.5124   3.6671
 IQA  H1    H  HCR6  0   0.255  -4.0305  -0.1372   3.2761
 IQA  H2    H  HCR6  0   0.258  -4.8706   0.2632   0.9902
 IQA  H3    H  HCR6  0   0.276  -3.3914   0.3165  -0.9097

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
 IQA  O21  C20   single    1.328  0.020  1.328
 IQA  O21  H21   single    0.850  0.020  0.980
 IQA  C20  O22   double    1.203  0.020  1.203
 IQA  C20  C18   single    1.512  0.020  1.512
 IQA  C18  C5    single    1.485  0.020  1.485
 IQA  C18  H181  single    0.970  0.020  1.090
 IQA  C18  H182  single    0.970  0.020  1.090
 IQA  C5   C8    aromatic  1.358  0.020  1.358
 IQA  C5   C6    aromatic  1.427  0.020  1.427
 IQA  C8   N11   aromatic  1.368  0.020  1.368
 IQA  C8   N9    aromatic  1.385  0.020  1.385
 IQA  N11  C10   aromatic  1.360  0.020  1.360
 IQA  N11  H11   single    0.860  0.020  1.020
 IQA  C10  O19   double    1.218  0.020  1.218
 IQA  C10  C12   aromatic  1.472  0.020  1.472
 IQA  C12  C17   aromatic  1.393  0.020  1.393
 IQA  C12  C13   aromatic  1.406  0.020  1.406
 IQA  C17  C16   aromatic  1.380  0.020  1.380
 IQA  C17  H17   single    0.930  0.020  1.080
 IQA  C16  C15   aromatic  1.389  0.020  1.389
 IQA  C16  H16   single    0.930  0.020  1.080
 IQA  C15  C14   aromatic  1.384  0.020  1.384
 IQA  C15  H15   single    0.930  0.020  1.080
 IQA  C14  C13   aromatic  1.395  0.020  1.395
 IQA  C14  H14   single    0.930  0.020  1.080
 IQA  C13  N9    aromatic  1.393  0.020  1.393
 IQA  N9   C7    aromatic  1.399  0.020  1.399
 IQA  C7   C6    aromatic  1.412  0.020  1.412
 IQA  C7   C3    aromatic  1.392  0.020  1.392
 IQA  C6   C4    aromatic  1.394  0.020  1.394
 IQA  C4   C1    aromatic  1.382  0.020  1.382
 IQA  C4   H4    single    0.930  0.020  1.080
 IQA  C1   C2    aromatic  1.396  0.020  1.396
 IQA  C1   H1    single    0.930  0.020  1.080
 IQA  C2   C3    aromatic  1.387  0.020  1.387
 IQA  C2   H2    single    0.930  0.020  1.080
 IQA  C3   H3    single    0.930  0.020  1.080

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
 IQA  H21   O21  C20   110.05  3.000
 IQA  C18   C20  O22   125.06  3.000
 IQA  C18   C20  O21   111.34  3.000
 IQA  O22   C20  O21   123.60  3.000
 IQA  H182  C18  H181  104.52  3.000
 IQA  H182  C18  C5    110.51  3.000
 IQA  H181  C18  C5    112.00  3.000
 IQA  H182  C18  C20   108.17  3.000
 IQA  H181  C18  C20   108.06  3.000
 IQA  C5    C18  C20   113.15  3.000
 IQA  C6    C5   C8    105.53  3.000
 IQA  C6    C5   C18   126.59  3.000
 IQA  C8    C5   C18   127.87  3.000
 IQA  N9    C8   N11   119.49  3.000
 IQA  N9    C8   C5    111.80  3.000
 IQA  N11   C8   C5    128.72  3.000
 IQA  H11   N11  C10   117.09  3.000
 IQA  H11   N11  C8    117.59  3.000
 IQA  C10   N11  C8    125.31  3.000
 IQA  C12   C10  O19   123.98  3.000
 IQA  C12   C10  N11   114.44  3.000
 IQA  O19   C10  N11   121.58  3.000
 IQA  C13   C12  C17   120.27  3.000
 IQA  C13   C12  C10   121.67  3.000
 IQA  C17   C12  C10   118.06  3.000
 IQA  H17   C17  C16   120.36  3.000
 IQA  H17   C17  C12   118.69  3.000
 IQA  C16   C17  C12   120.95  3.000
 IQA  H16   C16  C15   120.69  3.000
 IQA  H16   C16  C17   120.59  3.000
 IQA  C15   C16  C17   118.71  3.000
 IQA  H15   C15  C14   118.53  3.000
 IQA  H15   C15  C16   120.18  3.000
 IQA  C14   C15  C16   121.29  3.000
 IQA  H14   C14  C13   121.92  3.000
 IQA  H14   C14  C15   117.68  3.000
 IQA  C13   C14  C15   120.40  3.000
 IQA  N9    C13  C14   123.37  3.000
 IQA  N9    C13  C12   118.25  3.000
 IQA  C14   C13  C12   118.38  3.000
 IQA  C7    N9   C13   131.91  3.000
 IQA  C7    N9   C8    107.26  3.000
 IQA  C13   N9   C8    120.83  3.000
 IQA  C3    C7   C6    120.39  3.000
 IQA  C3    C7   N9    132.79  3.000
 IQA  C6    C7   N9    106.82  3.000
 IQA  C4    C6   C7    120.34  3.000
 IQA  C4    C6   C5    131.07  3.000
 IQA  C7    C6   C5    108.59  3.000
 IQA  H4    C4   C1    120.56  3.000
 IQA  H4    C4   C6    120.40  3.000
 IQA  C1    C4   C6    119.03  3.000
 IQA  H1    C1   C2    119.65  3.000
 IQA  H1    C1   C4    120.01  3.000
 IQA  C2    C1   C4    120.34  3.000
 IQA  H2    C2   C3    118.64  3.000
 IQA  H2    C2   C1    119.77  3.000
 IQA  C3    C2   C1    121.59  3.000
 IQA  H3    C3   C2    117.88  3.000
 IQA  H3    C3   C7    123.82  3.000
 IQA  C2    C3   C7    118.30  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
 IQA  CONST_01  C10  N11  C8   C5   180.00   0.0  0
 IQA  CONST_02  C13  N9   C8   C5   180.00   0.0  0
 IQA  CONST_03  C7   N9   C8   C5     0.00   0.0  0
 IQA  CONST_04  N9   C7   C6   C5     0.00   0.0  0
 IQA  CONST_05  C3   C7   C6   C5   180.00   0.0  0
 IQA  CONST_06  C1   C4   C6   C5   180.00   0.0  0
 IQA  CONST_07  C7   C6   C5   C8     0.00   0.0  0
 IQA  CONST_08  C4   C6   C5   C8   180.00   0.0  0
 IQA  CONST_09  C12  C10  N11  C8     0.00   0.0  0
 IQA  CONST_10  C12  C13  N9   C8     0.00   0.0  0
 IQA  CONST_11  C14  C13  N9   C8   180.00   0.0  0
 IQA  CONST_12  C6   C7   N9   C8     0.00   0.0  0
 IQA  CONST_13  C3   C7   N9   C8   180.00   0.0  0
 IQA  CONST_14  C6   C5   C8   N11  180.00   0.0  0
 IQA  CONST_15  C13  N9   C8   N11    0.00   0.0  0
 IQA  CONST_16  C7   N9   C8   N11  180.00   0.0  0
 IQA  CONST_17  C17  C12  C10  N11  180.00   0.0  0
 IQA  CONST_18  C13  C12  C10  N11    0.00   0.0  0
 IQA  CONST_19  N9   C8   N11  C10    0.00   0.0  0
 IQA  CONST_20  C16  C17  C12  C10  180.00   0.0  0
 IQA  CONST_21  C14  C13  C12  C10  180.00   0.0  0
 IQA  CONST_22  N9   C13  C12  C10    0.00   0.0  0
 IQA  CONST_23  C15  C16  C17  C12    0.00   0.0  0
 IQA  CONST_24  C15  C14  C13  C12    0.00   0.0  0
 IQA  CONST_25  C7   N9   C13  C12  180.00   0.0  0
 IQA  CONST_26  C14  C13  C12  C17    0.00   0.0  0
 IQA  CONST_27  N9   C13  C12  C17  180.00   0.0  0
 IQA  CONST_28  C14  C15  C16  C17    0.00   0.0  0
 IQA  CONST_29  C13  C12  C17  C16    0.00   0.0  0
 IQA  CONST_30  C13  C14  C15  C16    0.00   0.0  0
 IQA  CONST_31  N9   C13  C14  C15  180.00   0.0  0
 IQA  CONST_32  C7   N9   C13  C14    0.00   0.0  0
 IQA  CONST_33  C6   C7   N9   C13  180.00   0.0  0
 IQA  CONST_34  C3   C7   N9   C13    0.00   0.0  0
 IQA  CONST_35  C6   C5   C8   N9     0.00   0.0  0
 IQA  CONST_36  C4   C6   C7   N9   180.00   0.0  0
 IQA  CONST_37  C2   C3   C7   N9   180.00   0.0  0
 IQA  CONST_38  C1   C4   C6   C7     0.00   0.0  0
 IQA  CONST_39  C1   C2   C3   C7     0.00   0.0  0
 IQA  CONST_40  C2   C3   C7   C6     0.00   0.0  0
 IQA  CONST_41  C2   C1   C4   C6     0.00   0.0  0
 IQA  CONST_42  C3   C7   C6   C4     0.00   0.0  0
 IQA  CONST_43  C3   C2   C1   C4     0.00   0.0  0
 IQA  CONST_44  N11  C8   C5   C18    0.00   0.0  0
 IQA  CONST_45  N9   C8   C5   C18  180.00   0.0  0
 IQA  CONST_46  C7   C6   C5   C18  180.00   0.0  0
 IQA  CONST_47  C4   C6   C5   C18    0.00   0.0  0
 IQA  CONST_48  O19  C10  N11  C8   180.00   0.0  0
 IQA  CONST_49  C17  C12  C10  O19    0.00   0.0  0
 IQA  CONST_50  C13  C12  C10  O19  180.00   0.0  0
 IQA  CONST_51  H11  N11  C8   C5     0.00   0.0  0
 IQA  CONST_52  H4   C4   C6   C5     0.00   0.0  0
 IQA  CONST_53  H17  C17  C12  C10    0.00   0.0  0
 IQA  CONST_54  H16  C16  C17  C12  180.00   0.0  0
 IQA  CONST_55  H14  C14  C13  C12  180.00   0.0  0
 IQA  CONST_56  H15  C15  C16  C17  180.00   0.0  0
 IQA  CONST_57  H3   C3   C7   N9     0.00   0.0  0
 IQA  CONST_58  H2   C2   C3   C7   180.00   0.0  0
 IQA  CONST_59  H1   C1   C4   C6   180.00   0.0  0
 IQA  CONST_60  H21  O21  C20  O22    0.00   0.0  0
 IQA  Var_01    C8   C5   C18  C20   97.63  30.0  2
 IQA  Var_02    C5   C18  C20  O21  175.46  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
 IQA  plan-1  C18  0.020
 IQA  plan-1  C5   0.020
 IQA  plan-1  C8   0.020
 IQA  plan-1  N11  0.020
 IQA  plan-1  C10  0.020
 IQA  plan-1  O19  0.020
 IQA  plan-1  C12  0.020
 IQA  plan-1  C17  0.020
 IQA  plan-1  C16  0.020
 IQA  plan-1  C15  0.020
 IQA  plan-1  C14  0.020
 IQA  plan-1  C13  0.020
 IQA  plan-1  N9   0.020
 IQA  plan-1  C7   0.020
 IQA  plan-1  C6   0.020
 IQA  plan-1  C4   0.020
 IQA  plan-1  C1   0.020
 IQA  plan-1  C2   0.020
 IQA  plan-1  C3   0.020
 IQA  plan-1  H11  0.020
 IQA  plan-1  H17  0.020
 IQA  plan-1  H16  0.020
 IQA  plan-1  H15  0.020
 IQA  plan-1  H14  0.020
 IQA  plan-1  H4   0.020
 IQA  plan-1  H1   0.020
 IQA  plan-1  H2   0.020
 IQA  plan-1  H3   0.020
 IQA  plan-2  O21  0.020
 IQA  plan-2  C20  0.020
 IQA  plan-2  O22  0.020
 IQA  plan-2  C18  0.020
 IQA  plan-2  H21  0.020

