# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Apr  1 02:47:20 2020
#   Inital geometry file: a 59 line input string
#   Ligand name: 2-chloro-1-(1H-indol-3-yl)ethanone
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: ClCC(=O)c1c[nH]c2ccccc12
#
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
 2XR  2XR  2-chloro-1-(1H-indol-3-yl)ethanone  ligand  21  13  .  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_2XR
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
 2XR  CAH  C   CH2   0  -0.598   2.6092   0.7141  -0.0285
 2XR  CAI  C   C     0   0.364   1.4062  -0.2169  -0.0184
 2XR  OAJ  O   O     0  -0.426   1.5344  -1.4213  -0.0078
 2XR  CAN  C   CR5   0  -0.309   0.1052   0.4273  -0.0239
 2XR  CAO  C   CR56  0   0.270  -1.1792  -0.2250  -0.0224
 2XR  CAP  C   CR16  0  -0.404  -1.6045  -1.5573  -0.0175
 2XR  CAQ  C   CR16  0  -0.254  -2.9608  -1.8196  -0.0161
 2XR  CAR  C   CR16  0  -0.291  -3.9064  -0.7836  -0.0178
 2XR  CAS  C   CR16  0  -0.272  -3.5141   0.5390  -0.0202
 2XR  CAK  C   CR56  0   0.262  -2.1471   0.7957  -0.0242
 2XR  NAL  N   NR15  0  -0.613  -1.4784   1.9967  -0.0280
 2XR  CAM  C   CR15  0   0.073  -0.1482   1.7817  -0.0270
 2XR  H1   H   HCH2  0   0.291   2.6003   1.3280  -0.9292
 2XR  H2   H   HCH2  0   0.334   2.5769   1.3824   0.8317
 2XR  H4   H   HCR6  0   0.183  -0.8878  -2.3652  -0.0137
 2XR  H5   H   HCR6  0   0.270  -3.3033  -2.8460  -0.0106
 2XR  H6   H   HCR6  0   0.247  -4.9609  -1.0231  -0.0136
 2XR  H7   H   HCR6  0   0.240  -4.2425   1.3386  -0.0111
 2XR  H8   H   HNR5  0   0.424  -1.9119   2.9044  -0.0240
 2XR  H9   H   HCR5  0   0.323   0.5388   2.6134  -0.0287
 2XR  CL1  CL  CL    0  -0.115   4.1392  -0.1757   0.0198

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
 2XR  OAJ  CAI  double    1.211  0.020  1.211
 2XR  CAP  CAQ  aromatic  1.381  0.020  1.381
 2XR  CAP  CAO  aromatic  1.399  0.020  1.399
 2XR  CAI  CAH  single    1.521  0.020  1.521
 2XR  CAI  CAN  single    1.452  0.020  1.452
 2XR  CAQ  CAR  aromatic  1.403  0.020  1.403
 2XR  CAO  CAN  aromatic  1.441  0.020  1.441
 2XR  CAO  CAK  aromatic  1.407  0.020  1.407
 2XR  CAN  CAM  aromatic  1.378  0.020  1.378
 2XR  CAR  CAS  aromatic  1.380  0.020  1.380
 2XR  CAK  CAS  aromatic  1.391  0.020  1.391
 2XR  CAK  NAL  aromatic  1.375  0.020  1.375
 2XR  CAM  NAL  aromatic  1.347  0.020  1.347
 2XR  CAH  H1   single    0.970  0.020  1.090
 2XR  CAH  H2   single    0.970  0.020  1.090
 2XR  CAP  H4   single    0.930  0.020  1.080
 2XR  CAQ  H5   single    0.930  0.020  1.080
 2XR  CAR  H6   single    0.930  0.020  1.080
 2XR  CAS  H7   single    0.930  0.020  1.080
 2XR  NAL  H8   single    0.860  0.020  1.020
 2XR  CAM  H9   single    0.930  0.020  1.080
 2XR  CAH  CL1  single    1.771  0.020  1.771

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
 2XR  CL1  CAH  H2   108.20  3.000
 2XR  CL1  CAH  H1   108.22  3.000
 2XR  H2   CAH  H1   107.85  3.000
 2XR  CL1  CAH  CAI  112.06  3.000
 2XR  H2   CAH  CAI  110.28  3.000
 2XR  H1   CAH  CAI  110.11  3.000
 2XR  CAN  CAI  OAJ  122.42  3.000
 2XR  CAN  CAI  CAH  115.92  3.000
 2XR  OAJ  CAI  CAH  121.66  3.000
 2XR  CAM  CAN  CAO  106.33  3.000
 2XR  CAM  CAN  CAI  126.94  3.000
 2XR  CAO  CAN  CAI  126.73  3.000
 2XR  CAK  CAO  CAP  118.82  3.000
 2XR  CAK  CAO  CAN  106.55  3.000
 2XR  CAP  CAO  CAN  134.63  3.000
 2XR  H4   CAP  CAQ  120.63  3.000
 2XR  H4   CAP  CAO  120.72  3.000
 2XR  CAQ  CAP  CAO  118.65  3.000
 2XR  H5   CAQ  CAR  119.16  3.000
 2XR  H5   CAQ  CAP  119.40  3.000
 2XR  CAR  CAQ  CAP  121.44  3.000
 2XR  H6   CAR  CAS  119.32  3.000
 2XR  H6   CAR  CAQ  119.59  3.000
 2XR  CAS  CAR  CAQ  121.09  3.000
 2XR  H7   CAS  CAK  121.70  3.000
 2XR  H7   CAS  CAR  121.14  3.000
 2XR  CAK  CAS  CAR  117.16  3.000
 2XR  NAL  CAK  CAS  129.74  3.000
 2XR  NAL  CAK  CAO  107.41  3.000
 2XR  CAS  CAK  CAO  122.84  3.000
 2XR  H8   NAL  CAM  124.71  3.000
 2XR  H8   NAL  CAK  125.36  3.000
 2XR  CAM  NAL  CAK  109.93  3.000
 2XR  H9   CAM  NAL  120.38  3.000
 2XR  H9   CAM  CAN  129.85  3.000
 2XR  NAL  CAM  CAN  109.77  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
 2XR  CONST_01  CAQ  CAP  CAO  CAN  180.00   0.0  0
 2XR  CONST_02  CAS  CAK  CAO  CAN  180.00   0.0  0
 2XR  CONST_03  NAL  CAK  CAO  CAN    0.00   0.0  0
 2XR  CONST_04  CAK  NAL  CAM  CAN    0.00   0.0  0
 2XR  CONST_05  CAR  CAQ  CAP  CAO    0.00   0.0  0
 2XR  CONST_06  NAL  CAM  CAN  CAO    0.00   0.0  0
 2XR  CONST_07  CAR  CAS  CAK  CAO    0.00   0.0  0
 2XR  CONST_08  CAM  NAL  CAK  CAO    0.00   0.0  0
 2XR  CONST_09  CAS  CAR  CAQ  CAP    0.00   0.0  0
 2XR  CONST_10  CAM  CAN  CAO  CAP  180.00   0.0  0
 2XR  CONST_11  CAS  CAK  CAO  CAP    0.00   0.0  0
 2XR  CONST_12  NAL  CAK  CAO  CAP  180.00   0.0  0
 2XR  CONST_13  CAK  CAO  CAP  CAQ    0.00   0.0  0
 2XR  CONST_14  CAK  CAS  CAR  CAQ    0.00   0.0  0
 2XR  CONST_15  NAL  CAK  CAS  CAR  180.00   0.0  0
 2XR  CONST_16  CAM  NAL  CAK  CAS  180.00   0.0  0
 2XR  CONST_17  CAM  CAN  CAO  CAK    0.00   0.0  0
 2XR  CONST_18  CAP  CAO  CAN  CAI    0.00   0.0  0
 2XR  CONST_19  CAK  CAO  CAN  CAI  180.00   0.0  0
 2XR  CONST_20  NAL  CAM  CAN  CAI  180.00   0.0  0
 2XR  CONST_21  H4   CAP  CAO  CAN    0.00   0.0  0
 2XR  CONST_22  H8   NAL  CAM  CAN  180.00   0.0  0
 2XR  CONST_23  H5   CAQ  CAP  CAO  180.00   0.0  0
 2XR  CONST_24  H9   CAM  CAN  CAO  180.00   0.0  0
 2XR  CONST_25  H7   CAS  CAK  CAO  180.00   0.0  0
 2XR  CONST_26  H6   CAR  CAQ  CAP  180.00   0.0  0
 2XR  Var_01    CAO  CAN  CAI  CAH  179.70  30.0  2
 2XR  Var_02    CL1  CAH  CAI  CAN  178.58  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
 2XR  plan-1  CAI  0.020
 2XR  plan-1  CAN  0.020
 2XR  plan-1  CAO  0.020
 2XR  plan-1  CAP  0.020
 2XR  plan-1  CAQ  0.020
 2XR  plan-1  CAR  0.020
 2XR  plan-1  CAS  0.020
 2XR  plan-1  CAK  0.020
 2XR  plan-1  NAL  0.020
 2XR  plan-1  CAM  0.020
 2XR  plan-1  H4   0.020
 2XR  plan-1  H5   0.020
 2XR  plan-1  H6   0.020
 2XR  plan-1  H7   0.020
 2XR  plan-1  H8   0.020
 2XR  plan-1  H9   0.020
 2XR  plan-2  CAH  0.020
 2XR  plan-2  CAI  0.020
 2XR  plan-2  OAJ  0.020
 2XR  plan-2  CAN  0.020

