# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Mar 18 10:15:07 2022
#   Inital geometry file: a 98 line input string
#   Ligand name: 1-(1H-indol-3-yl)-4-phenylbutane-2,3-dione
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: O=C(Cc1ccccc1)C(=O)Cc2c[nH]c3ccccc23
#
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
 KRB  KRB  1-(1H-indol-3-yl)-4-phenylbutane-2,3-dione  ligand  36  21  .  2022-03-22  2022-03-22
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_KRB
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
 KRB  C1    C  CR16  0  -0.305   0.3228  -0.4389  -5.5787
 KRB  C3    C  CR16  0  -0.284   1.6957  -0.4074  -5.4295
 KRB  C5    C  CR16  0  -0.270   2.2899  -0.0431  -4.2090
 KRB  C7    C  CR16  0  -0.374   1.5179   0.2940  -3.1145
 KRB  C9    C  CR56  0   0.041   0.1241   0.2712  -3.2367
 KRB  C10   C  CR56  0   0.353  -0.4529  -0.0956  -4.4722
 KRB  N11   N  NR15  0  -0.687  -1.8074  -0.0350  -4.3210
 KRB  C13   C  CR15  0  -0.080  -2.1036   0.3561  -3.0463
 KRB  C15   C  CR5   0   0.046  -0.9532   0.5573  -2.3389
 KRB  C16   C  CH2   0  -0.704  -0.8353   0.9714  -0.9167
 KRB  C19   C  C     0   0.327  -0.4499  -0.1594   0.0017
 KRB  O21   O  O     0  -0.345  -0.2641  -1.2925  -0.3581
 KRB  C23   C  C     0   0.332  -0.2892   0.1876   1.4932
 KRB  O24   O  O     0  -0.345  -0.4081   1.3308   1.8497
 KRB  C25   C  CH2   0  -0.671   0.0110  -0.9630   2.4189
 KRB  C28   C  CR6   0   0.150   0.1879  -0.5282   3.8415
 KRB  C29   C  CR16  0  -0.299  -0.9138  -0.3693   4.6777
 KRB  C31   C  CR16  0  -0.242  -0.7523   0.0551   5.9893
 KRB  C33   C  CR16  0  -0.268   0.5175   0.3284   6.4819
 KRB  C35   C  CR16  0  -0.241   1.6220   0.1736   5.6549
 KRB  C37   C  CR16  0  -0.303   1.4558  -0.2505   4.3431
 KRB  H1    H  HCR6  0   0.259  -0.1315  -0.7220  -6.5197
 KRB  H3    H  HCR6  0   0.249   2.3264  -0.6687  -6.2694
 KRB  H5    H  HCR6  0   0.246   3.3693  -0.0292  -4.1299
 KRB  H7    H  HCR6  0   0.240   1.9864   0.5761  -2.1788
 KRB  H11   H  HNR5  0   0.409  -2.4884  -0.2316  -5.0348
 KRB  H13   H  HCR5  0   0.284  -3.1292   0.4668  -2.7300
 KRB  H161  H  HCH2  0   0.306  -1.7750   1.3959  -0.5495
 KRB  H162  H  HCH2  0   0.297  -0.0969   1.7715  -0.7933
 KRB  H251  H  HCH2  0   0.306  -0.8006  -1.6910   2.3202
 KRB  H252  H  HCH2  0   0.305   0.9029  -1.4746   2.0462
 KRB  H29   H  HCR6  0   0.252  -1.9075  -0.5849   4.3028
 KRB  H31   H  HCR6  0   0.256  -1.6186   0.1710   6.6278
 KRB  H33   H  HCR6  0   0.256   0.6457   0.6564   7.5054
 KRB  H35   H  HCR6  0   0.256   2.6154   0.3808   6.0314
 KRB  H37   H  HCR6  0   0.251   2.3232  -0.3718   3.7050

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
 KRB  C1   C3    aromatic  1.381  0.020  1.381
 KRB  C1   C10   aromatic  1.394  0.020  1.394
 KRB  C1   H1    single    0.930  0.020  1.080
 KRB  C3   C5    aromatic  1.405  0.020  1.405
 KRB  C3   H3    single    0.930  0.020  1.080
 KRB  C5   C7    aromatic  1.381  0.020  1.381
 KRB  C5   H5    single    0.930  0.020  1.080
 KRB  C7   C9    aromatic  1.399  0.020  1.399
 KRB  C7   H7    single    0.930  0.020  1.080
 KRB  C9   C10   aromatic  1.412  0.020  1.412
 KRB  C9   C15   aromatic  1.431  0.020  1.431
 KRB  C10  N11   aromatic  1.364  0.020  1.364
 KRB  N11  C13   aromatic  1.366  0.020  1.366
 KRB  N11  H11   single    0.860  0.020  1.020
 KRB  C13  C15   aromatic  1.365  0.020  1.365
 KRB  C13  H13   single    0.930  0.020  1.080
 KRB  C15  C16   single    1.486  0.020  1.486
 KRB  C16  C19   single    1.507  0.020  1.507
 KRB  C16  H161  single    0.970  0.020  1.090
 KRB  C16  H162  single    0.970  0.020  1.090
 KRB  C19  O21   double    1.203  0.020  1.203
 KRB  C19  C23   single    1.540  0.020  1.540
 KRB  C23  O24   double    1.203  0.020  1.203
 KRB  C23  C25   single    1.507  0.020  1.507
 KRB  C25  C28   single    1.498  0.020  1.498
 KRB  C25  H251  single    0.970  0.020  1.090
 KRB  C25  H252  single    0.970  0.020  1.090
 KRB  C28  C29   aromatic  1.392  0.020  1.392
 KRB  C28  C37   aromatic  1.392  0.020  1.392
 KRB  C29  C31   aromatic  1.388  0.020  1.388
 KRB  C29  H29   single    0.930  0.020  1.080
 KRB  C31  C33   aromatic  1.389  0.020  1.389
 KRB  C31  H31   single    0.930  0.020  1.080
 KRB  C33  C35   aromatic  1.389  0.020  1.389
 KRB  C33  H33   single    0.930  0.020  1.080
 KRB  C35  C37   aromatic  1.389  0.020  1.389
 KRB  C35  H35   single    0.930  0.020  1.080
 KRB  C37  H37   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
 KRB  H1    C1   C10   121.39  3.000
 KRB  H1    C1   C3    121.12  3.000
 KRB  C10   C1   C3    117.49  3.000
 KRB  H3    C3   C5    119.34  3.000
 KRB  H3    C3   C1    119.33  3.000
 KRB  C5    C3   C1    121.32  3.000
 KRB  H5    C5   C7    119.76  3.000
 KRB  H5    C5   C3    119.24  3.000
 KRB  C7    C5   C3    121.01  3.000
 KRB  H7    C7   C9    120.68  3.000
 KRB  H7    C7   C5    120.40  3.000
 KRB  C9    C7   C5    118.92  3.000
 KRB  C15   C9   C10   107.05  3.000
 KRB  C15   C9   C7    133.77  3.000
 KRB  C10   C9   C7    119.18  3.000
 KRB  N11   C10  C9    107.29  3.000
 KRB  N11   C10  C1    130.64  3.000
 KRB  C9    C10  C1    122.08  3.000
 KRB  H11   N11  C13   124.85  3.000
 KRB  H11   N11  C10   125.79  3.000
 KRB  C13   N11  C10   109.35  3.000
 KRB  H13   C13  C15   129.33  3.000
 KRB  H13   C13  N11   120.61  3.000
 KRB  C15   C13  N11   110.06  3.000
 KRB  C16   C15  C13   127.14  3.000
 KRB  C16   C15  C9    126.61  3.000
 KRB  C13   C15  C9    106.25  3.000
 KRB  H162  C16  H161  104.93  3.000
 KRB  H162  C16  C19   107.87  3.000
 KRB  H161  C16  C19   107.82  3.000
 KRB  H162  C16  C15   111.39  3.000
 KRB  H161  C16  C15   111.17  3.000
 KRB  C19   C16  C15   113.23  3.000
 KRB  C23   C19  O21   119.06  3.000
 KRB  C23   C19  C16   116.61  3.000
 KRB  O21   C19  C16   124.33  3.000
 KRB  C25   C23  O24   124.27  3.000
 KRB  C25   C23  C19   116.34  3.000
 KRB  O24   C23  C19   119.38  3.000
 KRB  H252  C25  H251  105.24  3.000
 KRB  H252  C25  C28   111.29  3.000
 KRB  H251  C25  C28   111.48  3.000
 KRB  H252  C25  C23   108.07  3.000
 KRB  H251  C25  C23   107.74  3.000
 KRB  C28   C25  C23   112.66  3.000
 KRB  C37   C28  C29   118.80  3.000
 KRB  C37   C28  C25   120.52  3.000
 KRB  C29   C28  C25   120.67  3.000
 KRB  H29   C29  C31   119.63  3.000
 KRB  H29   C29  C28   119.68  3.000
 KRB  C31   C29  C28   120.69  3.000
 KRB  H31   C31  C33   120.08  3.000
 KRB  H31   C31  C29   119.81  3.000
 KRB  C33   C31  C29   120.11  3.000
 KRB  H33   C33  C35   120.18  3.000
 KRB  H33   C33  C31   120.21  3.000
 KRB  C35   C33  C31   119.60  3.000
 KRB  H35   C35  C37   119.79  3.000
 KRB  H35   C35  C33   120.11  3.000
 KRB  C37   C35  C33   120.10  3.000
 KRB  H37   C37  C35   119.65  3.000
 KRB  H37   C37  C28   119.65  3.000
 KRB  C35   C37  C28   120.70  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
 KRB  CONST_01  C7   C5   C3   C1     0.00   0.0  0
 KRB  CONST_02  C7   C9   C10  C1     0.00   0.0  0
 KRB  CONST_03  C15  C9   C10  C1   180.00   0.0  0
 KRB  CONST_04  C13  N11  C10  C1   180.00   0.0  0
 KRB  CONST_05  C9   C10  C1   C3     0.00   0.0  0
 KRB  CONST_06  N11  C10  C1   C3   180.00   0.0  0
 KRB  CONST_07  C9   C7   C5   C3     0.00   0.0  0
 KRB  CONST_08  C10  C1   C3   C5     0.00   0.0  0
 KRB  CONST_09  C10  C9   C7   C5     0.00   0.0  0
 KRB  CONST_10  C15  C9   C7   C5   180.00   0.0  0
 KRB  CONST_11  N11  C10  C9   C7   180.00   0.0  0
 KRB  CONST_12  C13  C15  C9   C7   180.00   0.0  0
 KRB  CONST_13  C13  N11  C10  C9     0.00   0.0  0
 KRB  CONST_14  N11  C13  C15  C9     0.00   0.0  0
 KRB  CONST_15  C13  C15  C9   C10    0.00   0.0  0
 KRB  CONST_16  C15  C13  N11  C10    0.00   0.0  0
 KRB  CONST_17  C15  C9   C10  N11    0.00   0.0  0
 KRB  CONST_18  C33  C31  C29  C28    0.00   0.0  0
 KRB  CONST_19  C33  C35  C37  C28    0.00   0.0  0
 KRB  CONST_20  C35  C37  C28  C29    0.00   0.0  0
 KRB  CONST_21  C35  C33  C31  C29    0.00   0.0  0
 KRB  CONST_22  C37  C28  C29  C31    0.00   0.0  0
 KRB  CONST_23  C37  C35  C33  C31    0.00   0.0  0
 KRB  CONST_24  C16  C15  C9   C7     0.00   0.0  0
 KRB  CONST_25  C16  C15  C9   C10  180.00   0.0  0
 KRB  CONST_26  C16  C15  C13  N11  180.00   0.0  0
 KRB  CONST_27  C31  C29  C28  C25  180.00   0.0  0
 KRB  CONST_28  C35  C37  C28  C25  180.00   0.0  0
 KRB  CONST_29  H5   C5   C3   C1   180.00   0.0  0
 KRB  CONST_30  H11  N11  C10  C1     0.00   0.0  0
 KRB  CONST_31  H7   C7   C5   C3   180.00   0.0  0
 KRB  CONST_32  H1   C1   C3   C5   180.00   0.0  0
 KRB  CONST_33  H3   C3   C5   C7   180.00   0.0  0
 KRB  CONST_34  H13  C13  C15  C9   180.00   0.0  0
 KRB  CONST_35  H31  C31  C29  C28  180.00   0.0  0
 KRB  CONST_36  H35  C35  C37  C28  180.00   0.0  0
 KRB  CONST_37  H37  C37  C28  C29  180.00   0.0  0
 KRB  CONST_38  H33  C33  C31  C29  180.00   0.0  0
 KRB  CONST_39  H29  C29  C31  C33  180.00   0.0  0
 KRB  Var_01    C19  C16  C15  C9   -74.64  30.0  2
 KRB  Var_02    C29  C28  C25  C23   84.78  30.0  2
 KRB  Var_03    O21  C19  C16  C15   -0.66  30.0  3
 KRB  Var_04    C28  C25  C23  C19  178.42  30.0  3
 KRB  Var_05    O24  C23  C19  C16   -3.62  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
 KRB  plan-1  C25  0.020
 KRB  plan-1  C28  0.020
 KRB  plan-1  C29  0.020
 KRB  plan-1  C31  0.020
 KRB  plan-1  C33  0.020
 KRB  plan-1  C35  0.020
 KRB  plan-1  C37  0.020
 KRB  plan-1  H29  0.020
 KRB  plan-1  H31  0.020
 KRB  plan-1  H33  0.020
 KRB  plan-1  H35  0.020
 KRB  plan-1  H37  0.020
 KRB  plan-2  C1   0.020
 KRB  plan-2  C3   0.020
 KRB  plan-2  C5   0.020
 KRB  plan-2  C7   0.020
 KRB  plan-2  C9   0.020
 KRB  plan-2  C10  0.020
 KRB  plan-2  N11  0.020
 KRB  plan-2  C13  0.020
 KRB  plan-2  C15  0.020
 KRB  plan-2  C16  0.020
 KRB  plan-2  H1   0.020
 KRB  plan-2  H3   0.020
 KRB  plan-2  H5   0.020
 KRB  plan-2  H7   0.020
 KRB  plan-2  H11  0.020
 KRB  plan-2  H13  0.020
 KRB  plan-3  C16  0.020
 KRB  plan-3  C19  0.020
 KRB  plan-3  O21  0.020
 KRB  plan-3  C23  0.020
 KRB  plan-4  C19  0.020
 KRB  plan-4  C23  0.020
 KRB  plan-4  O24  0.020
 KRB  plan-4  C25  0.020

