# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Mar 18 03:24:39 2020
#   Inital geometry file: a 81 line input string
#   Ligand name: 2-(1H-indol-3-ylmethyl)-1H-imidazo[4,5-c]pyridine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: C(c1[nH]c2ccncc2n1)c3c[nH]c4ccccc34
#
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
 0QX  0QX  2-(1H-indol-3-ylmethyl)-1H-imidazo[4,5-c]pyridine  ligand  31  19  .  2021-08-03  2021-08-03  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_0QX
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
 0QX  CAS  C  CR56  0   0.041   2.1137   0.1991  -0.2698
 0QX  CAE  C  CR16  0  -0.366   1.9956  -1.1488  -0.6268
 0QX  CAB  C  CR16  0  -0.268   2.8409  -2.0695  -0.0390
 0QX  CAA  C  CR16  0  -0.282   3.8038  -1.6698   0.9030
 0QX  CAD  C  CR16  0  -0.303   3.9398  -0.3464   1.2769
 0QX  CAQ  C  CR56  0   0.357   3.0851   0.5801   0.6814
 0QX  NAL  N  NR15  0  -0.687   2.9844   1.9311   0.8472
 0QX  CAH  C  CR15  0  -0.077   1.9930   2.4141   0.0425
 0QX  CAN  C  CR5   0  -0.014   1.4288   1.3925  -0.6676
 0QX  CAI  C  CH2   0  -0.645   0.3053   1.4816  -1.6477
 0QX  CAO  C  CR5   0   0.464  -0.9217   0.7791  -1.1691
 0QX  NAM  N  NR15  0  -0.690  -1.3939   0.9583   0.0981
 0QX  CAR  C  CR56  0   0.420  -2.5195   0.2042   0.2257
 0QX  CAF  C  CR16  0  -0.370  -3.4244  -0.0252   1.2528
 0QX  CAC  C  CR16  0  -0.098  -4.4574  -0.8928   0.9464
 0QX  NAJ  N  N     0  -0.417  -4.6243  -1.4981  -0.2375
 0QX  CAG  C  CR16  0  -0.130  -3.7541  -1.2711  -1.2079
 0QX  CAP  C  CR56  0   0.053  -2.6724  -0.4170  -1.0232
 0QX  NAK  N  N     0  -0.471  -1.6566  -0.0382  -1.8694
 0QX  H1   H  HCR6  0   0.239   1.2528  -1.4664  -1.3493
 0QX  H2   H  HCR6  0   0.247   2.7640  -3.1157  -0.3055
 0QX  H3   H  HCR6  0   0.251   4.4540  -2.4137   1.3449
 0QX  H4   H  HCR6  0   0.260   4.6828  -0.0434   2.0038
 0QX  H5   H  HNR5  0   0.411   3.5454   2.4896   1.4680
 0QX  H6   H  HCR5  0   0.289   1.7559   3.4667   0.0309
 0QX  H7   H  HCH2  0   0.292   0.0598   2.5309  -1.8363
 0QX  H8   H  HCH2  0   0.278   0.5792   1.0471  -2.6109
 0QX  H9   H  HNR5  0   0.420  -0.9683   1.5365   0.8067
 0QX  H10  H  HCR6  0   0.278  -3.3440   0.4345   2.2282
 0QX  H11  H  HCR6  0   0.260  -5.2009  -1.1179   1.7024
 0QX  H12  H  HCR6  0   0.260  -3.9132  -1.7753  -2.1557

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
 0QX  NAL  CAH  aromatic  1.365  0.020  1.365
 0QX  NAL  CAQ  aromatic  1.365  0.020  1.365
 0QX  CAH  CAN  aromatic  1.366  0.020  1.366
 0QX  CAD  CAQ  aromatic  1.394  0.020  1.394
 0QX  CAD  CAA  aromatic  1.382  0.020  1.382
 0QX  CAQ  CAS  aromatic  1.412  0.020  1.412
 0QX  CAN  CAS  aromatic  1.432  0.020  1.432
 0QX  CAN  CAI  single    1.494  0.020  1.494
 0QX  CAA  CAB  aromatic  1.405  0.020  1.405
 0QX  CAS  CAE  aromatic  1.399  0.020  1.399
 0QX  CAI  CAO  single    1.493  0.020  1.493
 0QX  CAE  CAB  aromatic  1.381  0.020  1.381
 0QX  NAM  CAO  aromatic  1.364  0.020  1.364
 0QX  NAM  CAR  aromatic  1.361  0.020  1.361
 0QX  CAO  NAK  aromatic  1.303  0.020  1.303
 0QX  CAR  CAF  aromatic  1.388  0.020  1.388
 0QX  CAR  CAP  aromatic  1.403  0.020  1.403
 0QX  NAK  CAP  aromatic  1.375  0.020  1.375
 0QX  CAF  CAC  aromatic  1.383  0.020  1.383
 0QX  CAP  CAG  aromatic  1.391  0.020  1.391
 0QX  CAC  NAJ  aromatic  1.340  0.020  1.340
 0QX  CAG  NAJ  aromatic  1.323  0.020  1.323
 0QX  CAE  H1   single    0.930  0.020  1.080
 0QX  CAB  H2   single    0.930  0.020  1.080
 0QX  CAA  H3   single    0.930  0.020  1.080
 0QX  CAD  H4   single    0.930  0.020  1.080
 0QX  NAL  H5   single    0.860  0.020  1.020
 0QX  CAH  H6   single    0.930  0.020  1.080
 0QX  CAI  H7   single    0.970  0.020  1.090
 0QX  CAI  H8   single    0.970  0.020  1.090
 0QX  NAM  H9   single    0.860  0.020  1.020
 0QX  CAF  H10  single    0.930  0.020  1.080
 0QX  CAC  H11  single    0.930  0.020  1.080
 0QX  CAG  H12  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
 0QX  CAN  CAS  CAQ  106.94  3.000
 0QX  CAN  CAS  CAE  133.74  3.000
 0QX  CAQ  CAS  CAE  119.33  3.000
 0QX  H1   CAE  CAB  120.52  3.000
 0QX  H1   CAE  CAS  120.67  3.000
 0QX  CAB  CAE  CAS  118.81  3.000
 0QX  H2   CAB  CAA  119.26  3.000
 0QX  H2   CAB  CAE  119.74  3.000
 0QX  CAA  CAB  CAE  121.00  3.000
 0QX  H3   CAA  CAD  119.25  3.000
 0QX  H3   CAA  CAB  119.33  3.000
 0QX  CAD  CAA  CAB  121.42  3.000
 0QX  H4   CAD  CAQ  121.44  3.000
 0QX  H4   CAD  CAA  121.14  3.000
 0QX  CAQ  CAD  CAA  117.42  3.000
 0QX  NAL  CAQ  CAD  130.63  3.000
 0QX  CAD  CAQ  CAS  122.03  3.000
 0QX  NAL  CAQ  CAS  107.35  3.000
 0QX  H5   NAL  CAH  124.91  3.000
 0QX  H5   NAL  CAQ  125.69  3.000
 0QX  CAH  NAL  CAQ  109.40  3.000
 0QX  H6   CAH  CAN  129.28  3.000
 0QX  H6   CAH  NAL  120.73  3.000
 0QX  CAN  CAH  NAL  109.98  3.000
 0QX  CAI  CAN  CAH  127.39  3.000
 0QX  CAI  CAN  CAS  126.27  3.000
 0QX  CAH  CAN  CAS  106.33  3.000
 0QX  H8   CAI  H7   106.62  3.000
 0QX  H8   CAI  CAO  107.57  3.000
 0QX  H7   CAI  CAO  108.80  3.000
 0QX  H8   CAI  CAN  111.50  3.000
 0QX  H7   CAI  CAN  109.82  3.000
 0QX  CAO  CAI  CAN  112.33  3.000
 0QX  NAK  CAO  NAM  112.73  3.000
 0QX  NAK  CAO  CAI  125.90  3.000
 0QX  NAM  CAO  CAI  121.37  3.000
 0QX  H9   NAM  CAR  126.92  3.000
 0QX  H9   NAM  CAO  125.57  3.000
 0QX  CAR  NAM  CAO  107.50  3.000
 0QX  CAP  CAR  CAF  120.97  3.000
 0QX  CAP  CAR  NAM  104.59  3.000
 0QX  CAF  CAR  NAM  134.44  3.000
 0QX  H10  CAF  CAC  121.46  3.000
 0QX  H10  CAF  CAR  123.29  3.000
 0QX  CAC  CAF  CAR  115.25  3.000
 0QX  H11  CAC  NAJ  115.91  3.000
 0QX  H11  CAC  CAF  119.21  3.000
 0QX  NAJ  CAC  CAF  124.88  3.000
 0QX  CAG  NAJ  CAC  119.25  3.000
 0QX  H12  CAG  CAP  121.03  3.000
 0QX  H12  CAG  NAJ  117.67  3.000
 0QX  CAP  CAG  NAJ  121.30  3.000
 0QX  NAK  CAP  CAG  131.45  3.000
 0QX  CAG  CAP  CAR  118.35  3.000
 0QX  NAK  CAP  CAR  110.20  3.000
 0QX  CAP  NAK  CAO  104.99  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
 0QX  CONST_01  CAH  NAL  CAQ  CAS    0.00   0.0  0
 0QX  CONST_02  CAA  CAD  CAQ  CAS    0.00   0.0  0
 0QX  CONST_03  NAL  CAH  CAN  CAS    0.00   0.0  0
 0QX  CONST_04  CAA  CAB  CAE  CAS    0.00   0.0  0
 0QX  CONST_05  NAL  CAQ  CAS  CAE  180.00   0.0  0
 0QX  CONST_06  CAD  CAQ  CAS  CAE    0.00   0.0  0
 0QX  CONST_07  CAH  CAN  CAS  CAE  180.00   0.0  0
 0QX  CONST_08  CAD  CAA  CAB  CAE    0.00   0.0  0
 0QX  CONST_09  CAQ  CAD  CAA  CAB    0.00   0.0  0
 0QX  CONST_10  CAQ  CAS  CAE  CAB    0.00   0.0  0
 0QX  CONST_11  CAN  CAS  CAE  CAB  180.00   0.0  0
 0QX  CONST_12  NAL  CAQ  CAD  CAA  180.00   0.0  0
 0QX  CONST_13  CAH  NAL  CAQ  CAD  180.00   0.0  0
 0QX  CONST_14  CAN  CAS  CAQ  CAD  180.00   0.0  0
 0QX  CONST_15  CAN  CAH  NAL  CAQ    0.00   0.0  0
 0QX  CONST_16  CAH  CAN  CAS  CAQ    0.00   0.0  0
 0QX  CONST_17  CAN  CAS  CAQ  NAL    0.00   0.0  0
 0QX  CONST_18  CAF  CAR  NAM  CAO  180.00   0.0  0
 0QX  CONST_19  CAP  CAR  NAM  CAO    0.00   0.0  0
 0QX  CONST_20  CAR  CAP  NAK  CAO    0.00   0.0  0
 0QX  CONST_21  CAG  CAP  NAK  CAO  180.00   0.0  0
 0QX  CONST_22  CAP  NAK  CAO  NAM    0.00   0.0  0
 0QX  CONST_23  CAC  CAF  CAR  NAM  180.00   0.0  0
 0QX  CONST_24  NAK  CAP  CAR  NAM    0.00   0.0  0
 0QX  CONST_25  CAG  CAP  CAR  NAM  180.00   0.0  0
 0QX  CONST_26  NAK  CAO  NAM  CAR    0.00   0.0  0
 0QX  CONST_27  NAJ  CAC  CAF  CAR    0.00   0.0  0
 0QX  CONST_28  NAJ  CAG  CAP  CAR    0.00   0.0  0
 0QX  CONST_29  NAK  CAP  CAR  CAF  180.00   0.0  0
 0QX  CONST_30  CAG  CAP  CAR  CAF    0.00   0.0  0
 0QX  CONST_31  CAG  NAJ  CAC  CAF    0.00   0.0  0
 0QX  CONST_32  CAP  CAR  CAF  CAC    0.00   0.0  0
 0QX  CONST_33  CAP  CAG  NAJ  CAC    0.00   0.0  0
 0QX  CONST_34  NAK  CAP  CAG  NAJ  180.00   0.0  0
 0QX  CONST_35  CAI  CAN  CAS  CAE    0.00   0.0  0
 0QX  CONST_36  CAI  CAN  CAS  CAQ  180.00   0.0  0
 0QX  CONST_37  CAI  CAN  CAH  NAL  180.00   0.0  0
 0QX  CONST_38  CAR  NAM  CAO  CAI  180.00   0.0  0
 0QX  CONST_39  CAP  NAK  CAO  CAI  180.00   0.0  0
 0QX  CONST_40  H5   NAL  CAQ  CAS  180.00   0.0  0
 0QX  CONST_41  H4   CAD  CAQ  CAS  180.00   0.0  0
 0QX  CONST_42  H6   CAH  CAN  CAS  180.00   0.0  0
 0QX  CONST_43  H2   CAB  CAE  CAS  180.00   0.0  0
 0QX  CONST_44  H3   CAA  CAB  CAE  180.00   0.0  0
 0QX  CONST_45  H1   CAE  CAB  CAA  180.00   0.0  0
 0QX  CONST_46  H10  CAF  CAR  NAM    0.00   0.0  0
 0QX  CONST_47  H11  CAC  CAF  CAR  180.00   0.0  0
 0QX  CONST_48  H12  CAG  CAP  CAR  180.00   0.0  0
 0QX  CONST_49  H9   NAM  CAR  CAF    0.00   0.0  0
 0QX  Var_01    CAO  CAI  CAN  CAS   65.19  30.0  2
 0QX  Var_02    NAM  CAO  CAI  CAN   46.96  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
 0QX  plan-1  CAS  0.020
 0QX  plan-1  CAE  0.020
 0QX  plan-1  CAB  0.020
 0QX  plan-1  CAA  0.020
 0QX  plan-1  CAD  0.020
 0QX  plan-1  CAQ  0.020
 0QX  plan-1  NAL  0.020
 0QX  plan-1  CAH  0.020
 0QX  plan-1  CAN  0.020
 0QX  plan-1  CAI  0.020
 0QX  plan-1  H1   0.020
 0QX  plan-1  H2   0.020
 0QX  plan-1  H3   0.020
 0QX  plan-1  H4   0.020
 0QX  plan-1  H5   0.020
 0QX  plan-1  H6   0.020
 0QX  plan-2  CAI  0.020
 0QX  plan-2  CAO  0.020
 0QX  plan-2  NAM  0.020
 0QX  plan-2  CAR  0.020
 0QX  plan-2  CAF  0.020
 0QX  plan-2  CAC  0.020
 0QX  plan-2  NAJ  0.020
 0QX  plan-2  CAG  0.020
 0QX  plan-2  CAP  0.020
 0QX  plan-2  NAK  0.020
 0QX  plan-2  H9   0.020
 0QX  plan-2  H10  0.020
 0QX  plan-2  H11  0.020
 0QX  plan-2  H12  0.020

