# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun May 10 17:10:45 2020
#   Inital geometry file: a 87 line input string
#   Ligand name: 3-(morpholin-4-ylmethyl)-1H-indole-6-carboxylic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OC(=O)c1ccc2c(CN3CCOCC3)c[nH]c2c1
#
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
 K97  K97  '3-(morpholin-4-ylmethyl)-1H-indole-6-carboxylic acid'  ligand  34  19  .  2021-08-12  2021-08-12  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_K97
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
 K97  O1   O  O      0  -0.598  -5.3866  -0.1203  -0.5787
 K97  C2   C  C      0   0.395  -4.6044  -0.7685   0.1452
 K97  C3   C  C      0  -0.133  -3.1764  -0.2531   0.2489
 K97  C4   C  C1     0  -0.357  -2.8003   0.8935  -0.4318
 K97  C5   C  C      0   0.370  -1.4845   1.3319  -0.3131
 K97  C6   C  C      0   0.036  -0.5277   0.6523   0.4710
 K97  C7   C  C1     0  -0.361  -0.9239  -0.5061   1.1513
 K97  C8   C  C1     0  -0.300  -2.2280  -0.9393   1.0351
 K97  C9   C  C      0  -0.019   0.7041   1.3735   0.3592
 K97  C10  C  CH2    0  -0.378   2.0154   1.0319   0.9863
 K97  N11  N  NT     0  -0.414   2.9131   0.3104   0.0949
 K97  C12  C  CH2    0  -0.303   4.2052   0.1038   0.7208
 K97  C13  C  CH2    0  -0.189   5.1426  -0.6120  -0.2324
 K97  O14  O  O2     0  -0.485   4.6049  -1.8429  -0.6624
 K97  C15  C  CH2    0  -0.184   3.3479  -1.6524  -1.2739
 K97  C16  C  CH2    0  -0.302   2.3696  -0.9603  -0.3446
 K97  C17  C  C1     0  -0.068   0.4465   2.4323  -0.4689
 K97  N18  N  NC1    0  -0.688  -0.8564   2.4104  -0.8705
 K97  O19  O  OC    -1  -0.598  -4.8779  -1.7988   0.7929
 K97  H1   H  H      0   0.245  -3.5158   1.4281  -1.0434
 K97  H2   H  H      0   0.231  -0.2176  -1.0559   1.7620
 K97  H3   H  H      0   0.233  -2.5405  -1.8341   1.5562
 K97  H4   H  HCH2   0   0.244   2.5292   1.9489   1.2885
 K97  H5   H  HCH2   0   0.203   1.8362   0.4643   1.9164
 K97  H6   H  HCH2   0   0.240   4.6394   1.0719   0.9856
 K97  H7   H  HCH2   0   0.198   5.3520   0.0371  -1.0948
 K97  H8   H  HCH2   0   0.198   3.4548  -1.0603  -2.1942
 K97  H9   H  HCH2   0   0.235   2.9664  -2.6362  -1.5517
 K97  H10  H  HCH2   0   0.190   2.1392  -1.6244   0.5082
 K97  H11  H  HCH2   0   0.248   1.4344  -0.7951  -0.8829
 K97  H12  H  H      0   0.279   1.1101   3.2151  -0.8027
 K97  H13  H  HNC1   0   0.407  -1.2853   3.0936  -1.4718
 K97  H15  H  HCH2   0   0.194   4.1196  -0.4765   1.6570
 K97  H16  H  HCH2   0   0.235   6.0909  -0.8244   0.2638

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
 K97  O1   C2   deloc     1.247  0.020  1.247
 K97  O19  C2   deloc     1.247  0.020  1.247
 K97  C2   C3   single    1.522  0.020  1.522
 K97  C3   C8   aromatic  1.410  0.020  1.410
 K97  C3   C4   aromatic  1.385  0.020  1.385
 K97  C8   C7   aromatic  1.379  0.020  1.379
 K97  C4   C5   aromatic  1.392  0.020  1.392
 K97  C7   C6   aromatic  1.401  0.020  1.401
 K97  C5   C6   aromatic  1.411  0.020  1.411
 K97  C5   N18  aromatic  1.367  0.020  1.367
 K97  C6   C9   aromatic  1.432  0.020  1.432
 K97  N18  C17  aromatic  1.364  0.020  1.364
 K97  C9   C10  single    1.493  0.020  1.493
 K97  C9   C17  aromatic  1.369  0.020  1.369
 K97  C10  N11  single    1.456  0.020  1.456
 K97  C16  N11  single    1.450  0.020  1.450
 K97  C16  C15  single    1.516  0.020  1.516
 K97  N11  C12  single    1.451  0.020  1.451
 K97  C15  O14  single    1.411  0.020  1.411
 K97  C12  C13  single    1.516  0.020  1.516
 K97  O14  C13  single    1.410  0.020  1.410
 K97  C4   H1   single    0.930  0.020  1.080
 K97  C7   H2   single    0.930  0.020  1.080
 K97  C8   H3   single    0.930  0.020  1.080
 K97  C10  H4   single    0.970  0.020  1.090
 K97  C10  H5   single    0.970  0.020  1.090
 K97  C12  H6   single    0.970  0.020  1.090
 K97  C13  H7   single    0.970  0.020  1.090
 K97  C15  H8   single    0.970  0.020  1.090
 K97  C15  H9   single    0.970  0.020  1.090
 K97  C16  H10  single    0.970  0.020  1.090
 K97  C16  H11  single    0.970  0.020  1.090
 K97  C17  H12  single    0.930  0.020  1.080
 K97  N18  H13  single    0.860  0.020  1.020
 K97  C12  H15  single    0.970  0.020  1.090
 K97  C13  H16  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
 K97  O19  C2   C3   116.76  3.000
 K97  C3   C2   O1   116.87  3.000
 K97  O19  C2   O1   126.37  3.000
 K97  C8   C3   C4   119.61  3.000
 K97  C4   C3   C2   120.11  3.000
 K97  C8   C3   C2   120.29  3.000
 K97  H1   C4   C5   121.16  3.000
 K97  H1   C4   C3   120.45  3.000
 K97  C5   C4   C3   118.38  3.000
 K97  N18  C5   C6   107.16  3.000
 K97  N18  C5   C4   130.39  3.000
 K97  C6   C5   C4   122.45  3.000
 K97  C9   C6   C7   134.26  3.000
 K97  C9   C6   C5   107.29  3.000
 K97  C7   C6   C5   118.44  3.000
 K97  H2   C7   C8   120.30  3.000
 K97  H2   C7   C6   120.59  3.000
 K97  C8   C7   C6   119.11  3.000
 K97  H3   C8   C7   119.50  3.000
 K97  H3   C8   C3   118.49  3.000
 K97  C7   C8   C3   122.01  3.000
 K97  C17  C9   C10  126.61  3.000
 K97  C17  C9   C6   105.96  3.000
 K97  C10  C9   C6   127.41  3.000
 K97  H5   C10  H4   105.93  3.000
 K97  H5   C10  N11  111.16  3.000
 K97  H4   C10  N11  107.16  3.000
 K97  H5   C10  C9   109.19  3.000
 K97  H4   C10  C9   109.69  3.000
 K97  N11  C10  C9   113.43  3.000
 K97  C16  N11  C12  109.86  3.000
 K97  C12  N11  C10  110.83  3.000
 K97  C16  N11  C10  112.87  3.000
 K97  H15  C12  H6   106.90  3.000
 K97  H15  C12  C13  109.43  3.000
 K97  H6   C12  C13  108.95  3.000
 K97  H15  C12  N11  111.80  3.000
 K97  H6   C12  N11  109.39  3.000
 K97  C13  C12  N11  110.28  3.000
 K97  H16  C13  H7   107.82  3.000
 K97  H16  C13  O14  107.46  3.000
 K97  H7   C13  O14  110.41  3.000
 K97  H16  C13  C12  110.07  3.000
 K97  H7   C13  C12  109.40  3.000
 K97  O14  C13  C12  111.59  3.000
 K97  C15  O14  C13  110.73  3.000
 K97  H9   C15  H8   107.85  3.000
 K97  H9   C15  C16  110.00  3.000
 K97  H8   C15  C16  109.26  3.000
 K97  H9   C15  O14  107.46  3.000
 K97  H8   C15  O14  110.42  3.000
 K97  C16  C15  O14  111.76  3.000
 K97  H11  C16  H10  107.03  3.000
 K97  H11  C16  C15  108.63  3.000
 K97  H10  C16  C15  109.46  3.000
 K97  H11  C16  N11  109.75  3.000
 K97  H10  C16  N11  111.77  3.000
 K97  C15  C16  N11  110.11  3.000
 K97  H12  C17  N18  120.54  3.000
 K97  H12  C17  C9   129.24  3.000
 K97  N18  C17  C9   110.22  3.000
 K97  H13  N18  C17  124.92  3.000
 K97  H13  N18  C5   125.71  3.000
 K97  C17  N18  C5   109.36  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
 K97  CONST_01  C6   C7   C8   C3      0.00   0.0  0
 K97  CONST_02  C6   C5   C4   C3      0.00   0.0  0
 K97  CONST_03  N18  C5   C4   C3    180.00   0.0  0
 K97  CONST_04  C7   C8   C3   C4      0.00   0.0  0
 K97  CONST_05  C7   C6   C5   C4      0.00   0.0  0
 K97  CONST_06  C9   C6   C5   C4    180.00   0.0  0
 K97  CONST_07  C17  N18  C5   C4    180.00   0.0  0
 K97  CONST_08  C8   C3   C4   C5      0.00   0.0  0
 K97  CONST_09  C8   C7   C6   C5      0.00   0.0  0
 K97  CONST_10  C17  C9   C6   C5      0.00   0.0  0
 K97  CONST_11  C9   C17  N18  C5      0.00   0.0  0
 K97  CONST_12  C17  N18  C5   C6      0.00   0.0  0
 K97  CONST_13  N18  C17  C9   C6      0.00   0.0  0
 K97  CONST_14  N18  C5   C6   C7    180.00   0.0  0
 K97  CONST_15  C17  C9   C6   C7    180.00   0.0  0
 K97  CONST_16  C9   C6   C7   C8    180.00   0.0  0
 K97  CONST_17  N18  C5   C6   C9      0.00   0.0  0
 K97  CONST_18  C7   C8   C3   C2    180.00   0.0  0
 K97  CONST_19  C5   C4   C3   C2    180.00   0.0  0
 K97  CONST_20  C10  C9   C6   C5    180.00   0.0  0
 K97  CONST_21  C10  C9   C6   C7      0.00   0.0  0
 K97  CONST_22  N18  C17  C9   C10   180.00   0.0  0
 K97  CONST_23  H2   C7   C8   C3    180.00   0.0  0
 K97  CONST_24  H3   C8   C3   C4    180.00   0.0  0
 K97  CONST_25  H13  N18  C5   C4      0.00   0.0  0
 K97  CONST_26  H12  C17  N18  C5    180.00   0.0  0
 K97  CONST_27  H1   C4   C5   C6    180.00   0.0  0
 K97  Var_01    O14  C15  C16  N11    57.05  30.0  1
 K97  Var_02    O14  C13  C12  N11   -57.05  30.0  1
 K97  Var_03    C15  C16  N11  C12   -56.14  30.0  1
 K97  Var_04    C16  N11  C12  C13    56.24  30.0  1
 K97  Var_05    C16  C15  O14  C13   -57.21  30.0  1
 K97  Var_06    N11  C10  C9   C6     96.85  30.0  2
 K97  Var_07    C8   C3   C2   O1   -179.26  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
 K97  plan-1  C2   0.020
 K97  plan-1  C3   0.020
 K97  plan-1  C4   0.020
 K97  plan-1  C5   0.020
 K97  plan-1  C6   0.020
 K97  plan-1  C7   0.020
 K97  plan-1  C8   0.020
 K97  plan-1  C9   0.020
 K97  plan-1  C10  0.020
 K97  plan-1  C17  0.020
 K97  plan-1  N18  0.020
 K97  plan-1  H1   0.020
 K97  plan-1  H2   0.020
 K97  plan-1  H3   0.020
 K97  plan-1  H12  0.020
 K97  plan-1  H13  0.020
 K97  plan-2  O1   0.020
 K97  plan-2  C2   0.020
 K97  plan-2  C3   0.020
 K97  plan-2  O19  0.020

