# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Apr  1 00:00:47 2020
#   Inital geometry file: a 103 line input string
#   Ligand name: [1-(3-ethynylbenzyl)-1H-indol-3-yl]acetic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OC(=O)Cc1cn(Cc2cccc(c2)C#C)c3ccccc13
#
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
 2T2  2T2  '[1-(3-ethynylbenzyl)-1H-indol-3-yl]acetic acid'  ligand  36  22  .  2021-08-04  2021-08-04  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_2T2
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
 2T2  O3   O  OC    -1  -0.630  -4.7705   2.6025  -1.0548
 2T2  C2   C  C      0   0.417  -4.0669   1.8018  -0.4042
 2T2  O1   O  O      0  -0.596  -4.4499   1.0337   0.4942
 2T2  C4   C  CH2    0  -0.731  -2.5647   1.7975  -0.7731
 2T2  C5   C  C      0   0.066  -1.7378   0.7458  -0.1237
 2T2  C22  C  C      0   0.035  -1.8495  -0.6708  -0.3064
 2T2  C21  C  C1     0  -0.371  -2.7179  -1.4763  -1.0488
 2T2  C20  C  C1     0  -0.273  -2.5494  -2.8476  -1.0225
 2T2  C19  C  C1     0  -0.284  -1.5327  -3.4337  -0.2515
 2T2  C18  C  C1     0  -0.313  -0.6667  -2.6630   0.5022
 2T2  C17  C  C      0   0.374  -0.8365  -1.2789   0.4685
 2T2  N7   N  N      0  -0.514  -0.1544  -0.2835   1.1129
 2T2  C6   C  C1     0  -0.103  -0.6901   0.9247   0.7297
 2T2  C8   C  CH2    0  -0.450   1.0792  -0.4369   1.8497
 2T2  C9   C  C      0   0.171   2.2861  -0.3943   0.9453
 2T2  C14  C  C1     0  -0.339   2.8306   0.8288   0.5754
 2T2  C13  C  C      0  -0.035   3.9175   0.8922  -0.2982
 2T2  C15  C  CSP    0   0.303   4.4702   2.1565  -0.6631
 2T2  C16  C  CSP1   0  -0.553   4.9345   3.2229  -0.9729
 2T2  C12  C  C1     0  -0.289   4.4630  -0.2904  -0.8046
 2T2  C11  C  C1     0  -0.231   3.9251  -1.5106  -0.4317
 2T2  C10  C  C1     0  -0.300   2.8439  -1.5638   0.4383
 2T2  H2   H  HCH2   0   0.232  -2.4849   1.7156  -1.8629
 2T2  H3   H  HCH2   0   0.245  -2.1563   2.7843  -0.5299
 2T2  H4   H  H      0   0.238  -3.5071  -1.0313  -1.6422
 2T2  H5   H  H      0   0.243  -3.2104  -3.4832  -1.5978
 2T2  H6   H  H      0   0.246  -1.4228  -4.5106  -0.2458
 2T2  H7   H  H      0   0.255   0.1093  -3.1322   1.0935
 2T2  H8   H  H      0   0.275  -0.2761   1.8459   1.1134
 2T2  H9   H  HCH2   0   0.290   1.1317   0.3614   2.5910
 2T2  H10  H  HCH2   0   0.285   1.0471  -1.3755   2.4048
 2T2  H11  H  H      0   0.260   2.4145   1.7484   0.9699
 2T2  H12  H  H      0   0.284   5.3485   4.1671  -1.2444
 2T2  H13  H  H      0   0.265   5.3061  -0.2477  -1.4810
 2T2  H14  H  H      0   0.267   4.3525  -2.4266  -0.8172
 2T2  H15  H  H      0   0.259   2.4377  -2.5257   0.7261

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
 2T2  C12  C11  aromatic  1.385  0.020  1.385
 2T2  C12  C13  aromatic  1.397  0.020  1.397
 2T2  C11  C10  aromatic  1.389  0.020  1.389
 2T2  C16  C15  triple    1.204  0.020  1.204
 2T2  C15  C13  single    1.427  0.020  1.427
 2T2  C13  C14  aromatic  1.396  0.020  1.396
 2T2  C10  C9   aromatic  1.391  0.020  1.391
 2T2  C14  C9   aromatic  1.389  0.020  1.389
 2T2  C9   C8   single    1.509  0.020  1.509
 2T2  C8   N7   single    1.445  0.020  1.445
 2T2  N7   C6   aromatic  1.376  0.020  1.376
 2T2  N7   C17  aromatic  1.368  0.020  1.368
 2T2  C6   C5   aromatic  1.363  0.020  1.363
 2T2  C17  C18  aromatic  1.395  0.020  1.395
 2T2  C17  C22  aromatic  1.413  0.020  1.413
 2T2  C18  C19  aromatic  1.383  0.020  1.383
 2T2  C5   C22  aromatic  1.433  0.020  1.433
 2T2  C5   C4   single    1.487  0.020  1.487
 2T2  C22  C21  aromatic  1.398  0.020  1.398
 2T2  C19  C20  aromatic  1.404  0.020  1.404
 2T2  C4   C2   single    1.547  0.020  1.547
 2T2  O1   C2   deloc     1.243  0.020  1.243
 2T2  C21  C20  aromatic  1.382  0.020  1.382
 2T2  C2   O3   deloc     1.249  0.020  1.249
 2T2  C4   H2   single    0.939  0.020  1.096
 2T2  C4   H3   single    0.939  0.020  1.096
 2T2  C21  H4   single    0.929  0.020  1.085
 2T2  C20  H5   single    0.929  0.020  1.085
 2T2  C19  H6   single    0.929  0.020  1.085
 2T2  C18  H7   single    0.929  0.020  1.085
 2T2  C6   H8   single    0.929  0.020  1.085
 2T2  C8   H9   single    0.939  0.020  1.096
 2T2  C8   H10  single    0.939  0.020  1.096
 2T2  C14  H11  single    0.929  0.020  1.085
 2T2  C16  H12  single    0.913  0.020  1.066
 2T2  C12  H13  single    0.929  0.020  1.085
 2T2  C11  H14  single    0.929  0.020  1.085
 2T2  C10  H15  single    0.929  0.020  1.085

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
 2T2  C4   C2   O1   118.04  3.000
 2T2  O1   C2   O3   126.83  3.000
 2T2  C4   C2   O3   115.13  3.000
 2T2  H3   C4   H2   105.13  3.000
 2T2  H3   C4   C5   109.44  3.000
 2T2  H2   C4   C5   109.93  3.000
 2T2  H3   C4   C2   107.86  3.000
 2T2  H2   C4   C2   107.95  3.000
 2T2  C5   C4   C2   115.97  3.000
 2T2  C6   C5   C22  105.64  3.000
 2T2  C22  C5   C4   126.88  3.000
 2T2  C6   C5   C4   127.44  3.000
 2T2  C17  C22  C21  119.25  3.000
 2T2  C21  C22  C5   133.31  3.000
 2T2  C17  C22  C5   107.44  3.000
 2T2  H4   C21  C20  120.46  3.000
 2T2  H4   C21  C22  120.46  3.000
 2T2  C20  C21  C22  119.08  3.000
 2T2  H5   C20  C19  119.26  3.000
 2T2  H5   C20  C21  119.88  3.000
 2T2  C19  C20  C21  120.86  3.000
 2T2  H6   C19  C18  119.21  3.000
 2T2  H6   C19  C20  119.45  3.000
 2T2  C18  C19  C20  121.35  3.000
 2T2  H7   C18  C17  122.05  3.000
 2T2  H7   C18  C19  120.34  3.000
 2T2  C17  C18  C19  117.62  3.000
 2T2  N7   C17  C18  130.53  3.000
 2T2  C18  C17  C22  121.85  3.000
 2T2  N7   C17  C22  107.62  3.000
 2T2  C8   N7   C6   124.58  3.000
 2T2  C6   N7   C17  108.27  3.000
 2T2  C8   N7   C17  126.06  3.000
 2T2  H8   C6   N7   120.04  3.000
 2T2  H8   C6   C5   128.96  3.000
 2T2  N7   C6   C5   110.99  3.000
 2T2  H10  C8   H9   106.58  3.000
 2T2  H10  C8   C9   110.67  3.000
 2T2  H9   C8   C9   110.38  3.000
 2T2  H10  C8   N7   109.00  3.000
 2T2  H9   C8   N7   108.06  3.000
 2T2  C9   C8   N7   111.97  3.000
 2T2  C10  C9   C14  119.07  3.000
 2T2  C14  C9   C8   119.88  3.000
 2T2  C10  C9   C8   121.02  3.000
 2T2  H11  C14  C13  119.23  3.000
 2T2  H11  C14  C9   119.98  3.000
 2T2  C13  C14  C9   120.79  3.000
 2T2  C12  C13  C15  120.39  3.000
 2T2  C15  C13  C14  120.11  3.000
 2T2  C12  C13  C14  119.50  3.000
 2T2  C16  C15  C13  180.00  3.000
 2T2  H12  C16  C15  180.00  3.000
 2T2  H13  C12  C11  120.40  3.000
 2T2  H13  C12  C13  119.83  3.000
 2T2  C11  C12  C13  119.77  3.000
 2T2  H14  C11  C10  119.89  3.000
 2T2  H14  C11  C12  119.78  3.000
 2T2  C10  C11  C12  120.32  3.000
 2T2  H15  C10  C11  119.50  3.000
 2T2  H15  C10  C9   119.96  3.000
 2T2  C11  C10  C9   120.54  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
 2T2  CONST_01  C17  N7   C6   C5      0.00   0.0  0
 2T2  CONST_02  N7   C17  C22  C5      0.00   0.0  0
 2T2  CONST_03  C18  C17  C22  C5    180.00   0.0  0
 2T2  CONST_04  C20  C21  C22  C5    180.00   0.0  0
 2T2  CONST_05  C6   N7   C17  C22     0.00   0.0  0
 2T2  CONST_06  C19  C18  C17  C22     0.00   0.0  0
 2T2  CONST_07  N7   C6   C5   C22     0.00   0.0  0
 2T2  CONST_08  C19  C20  C21  C22     0.00   0.0  0
 2T2  CONST_09  N7   C17  C22  C21   180.00   0.0  0
 2T2  CONST_10  C18  C17  C22  C21     0.00   0.0  0
 2T2  CONST_11  C6   C5   C22  C21   180.00   0.0  0
 2T2  CONST_12  C18  C19  C20  C21     0.00   0.0  0
 2T2  CONST_13  C17  C18  C19  C20     0.00   0.0  0
 2T2  CONST_14  C17  C22  C21  C20     0.00   0.0  0
 2T2  CONST_15  N7   C17  C18  C19   180.00   0.0  0
 2T2  CONST_16  C6   N7   C17  C18   180.00   0.0  0
 2T2  CONST_17  C6   C5   C22  C17     0.00   0.0  0
 2T2  CONST_18  C12  C11  C10  C9      0.00   0.0  0
 2T2  CONST_19  C12  C13  C14  C9      0.00   0.0  0
 2T2  CONST_20  C11  C12  C13  C14     0.00   0.0  0
 2T2  CONST_21  C11  C10  C9   C14     0.00   0.0  0
 2T2  CONST_22  C10  C11  C12  C13     0.00   0.0  0
 2T2  CONST_23  C10  C9   C14  C13     0.00   0.0  0
 2T2  CONST_24  N7   C6   C5   C4    180.00   0.0  0
 2T2  CONST_25  C17  C22  C5   C4    180.00   0.0  0
 2T2  CONST_26  C21  C22  C5   C4      0.00   0.0  0
 2T2  CONST_27  C8   N7   C6   C5    180.00   0.0  0
 2T2  CONST_28  C8   N7   C17  C22   180.00   0.0  0
 2T2  CONST_29  C8   N7   C17  C18     0.00   0.0  0
 2T2  CONST_30  C11  C10  C9   C8    180.00   0.0  0
 2T2  CONST_31  C13  C14  C9   C8    180.00   0.0  0
 2T2  CONST_32  C15  C13  C14  C9    180.00   0.0  0
 2T2  CONST_33  C11  C12  C13  C15   180.00   0.0  0
 2T2  CONST_34  H4   C21  C22  C5      0.00   0.0  0
 2T2  CONST_35  H7   C18  C17  C22   180.00   0.0  0
 2T2  CONST_36  H8   C6   C5   C22   180.00   0.0  0
 2T2  CONST_37  H5   C20  C21  C22   180.00   0.0  0
 2T2  CONST_38  H6   C19  C20  C21   180.00   0.0  0
 2T2  CONST_39  H14  C11  C10  C9    180.00   0.0  0
 2T2  CONST_40  H13  C12  C13  C14   180.00   0.0  0
 2T2  CONST_41  H15  C10  C9   C14   180.00   0.0  0
 2T2  CONST_42  H11  C14  C13  C12   180.00   0.0  0
 2T2  Var_01    C9   C8   N7   C17    83.63  30.0  2
 2T2  Var_02    C10  C9   C8   N7    -93.81  30.0  3
 2T2  Var_03    C6   C5   C4   C2   -117.59  30.0  1
 2T2  Var_04    C5   C4   C2   O3   -173.24  30.0  2

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
 2T2  plan-1  C8   0.020
 2T2  plan-1  C9   0.020
 2T2  plan-1  C14  0.020
 2T2  plan-1  C13  0.020
 2T2  plan-1  C15  0.020
 2T2  plan-1  C16  0.020
 2T2  plan-1  C12  0.020
 2T2  plan-1  C11  0.020
 2T2  plan-1  C10  0.020
 2T2  plan-1  H11  0.020
 2T2  plan-1  H13  0.020
 2T2  plan-1  H14  0.020
 2T2  plan-1  H15  0.020
 2T2  plan-2  C4   0.020
 2T2  plan-2  C5   0.020
 2T2  plan-2  C22  0.020
 2T2  plan-2  C21  0.020
 2T2  plan-2  C20  0.020
 2T2  plan-2  C19  0.020
 2T2  plan-2  C18  0.020
 2T2  plan-2  C17  0.020
 2T2  plan-2  N7   0.020
 2T2  plan-2  C6   0.020
 2T2  plan-2  C8   0.020
 2T2  plan-2  H4   0.020
 2T2  plan-2  H5   0.020
 2T2  plan-2  H6   0.020
 2T2  plan-2  H7   0.020
 2T2  plan-2  H8   0.020
 2T2  plan-3  O3   0.020
 2T2  plan-3  C2   0.020
 2T2  plan-3  O1   0.020
 2T2  plan-3  C4   0.020

