# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon Aug  1 07:05:45 2022
#   Inital geometry file: a 70 line input string
#   Ligand name: 3-(imidazol-1-ylmethyl)-1~{H}-indole
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: C(n1ccnc1)c2c[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
 QWB  QWB  "3-(imidazol-1-ylmethyl)-1~{H}-indole"
  ligand  26  15  .  2022-08-10  2022-08-10
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

data_comp_QWB
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
 QWB  C1   C  CR56  0   0.046  23.8930   0.6197   -9.0521
 QWB  C2   C  CR5   0  -0.023  24.9062   1.6000   -8.7985
 QWB  C3   C  CR56  0   0.355  23.1354   0.5009   -7.8672
 QWB  C8   C  CR16  0  -0.300  22.0565  -0.3750   -7.7615
 QWB  C9   C  CR16  0  -0.263  22.4849  -1.0321  -10.0606
 QWB  C11  C  CR16  0  -0.281  21.7444  -1.1364   -8.8714
 QWB  C12  C  CR15  0  -0.105  25.7308   2.5440  -12.2159
 QWB  C13  C  CR15  0   0.107  24.3952   3.6671  -10.9061
 QWB  C14  C  CR15  0  -0.223  24.9441   3.3915  -12.9430
 QWB  C4   C  CR16  0  -0.367  23.5533  -0.1628  -10.1615
 QWB  C5   C  CH2   0  -0.393  25.9473   2.0722   -9.7491
 QWB  C6   C  CR15  0  -0.061  24.7223   2.0233   -7.5127
 QWB  N7   N  NR15  0  -0.686  23.6677   1.3652   -6.9532
 QWB  N10  N  NR5   0  -0.401  25.3667   2.7313  -10.9129
 QWB  N15  N  N     0  -0.453  24.1133   4.0894  -12.1136
 QWB  H1   H  HCR6  0   0.258  21.4849  -0.4556   -6.8456
 QWB  H2   H  HCR6  0   0.245  22.2095  -1.6445  -10.9095
 QWB  H3   H  HCR6  0   0.248  20.9118  -1.8263   -8.8237
 QWB  H5   H  HCR5  0   0.276  23.9247   4.0008   -9.9934
 QWB  H6   H  HCR5  0   0.245  24.9314   3.5285  -14.0134
 QWB  H7   H  HCR6  0   0.241  24.1161  -0.0905  -11.0842
 QWB  H8   H  HCH2  0   0.271  26.5416   1.2387  -10.1269
 QWB  H9   H  HCH2  0   0.278  26.6355   2.7566   -9.2496
 QWB  H10  H  HCR5  0   0.288  25.2787   2.7558   -6.9485
 QWB  H11  H  HNR5  0   0.410  23.3376   1.4991   -6.0117
 QWB  H4   H  HCR5  0   0.287  26.4949   1.8399  -12.5015

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
 QWB  C14  C12  aromatic  1.366  0.020  1.366
 QWB  C14  N15  aromatic  1.366  0.020  1.366
 QWB  C12  N10  aromatic  1.366  0.020  1.366
 QWB  N15  C13  aromatic  1.310  0.020  1.310
 QWB  N10  C13  aromatic  1.349  0.020  1.349
 QWB  N10  C5   single    1.458  0.020  1.458
 QWB  C4   C9   aromatic  1.381  0.020  1.381
 QWB  C4   C1   aromatic  1.399  0.020  1.399
 QWB  C9   C11  aromatic  1.405  0.020  1.405
 QWB  C5   C2   single    1.487  0.020  1.487
 QWB  C1   C2   aromatic  1.432  0.020  1.432
 QWB  C1   C3   aromatic  1.411  0.020  1.411
 QWB  C2   C6   aromatic  1.366  0.020  1.366
 QWB  C11  C8   aromatic  1.382  0.020  1.382
 QWB  C3   C8   aromatic  1.394  0.020  1.394
 QWB  C3   N7   aromatic  1.366  0.020  1.366
 QWB  C6   N7   aromatic  1.363  0.020  1.363
 QWB  C8   H1   single    0.930  0.020  1.080
 QWB  C9   H2   single    0.930  0.020  1.080
 QWB  C11  H3   single    0.930  0.020  1.080
 QWB  C12  H4   single    0.930  0.020  1.080
 QWB  C13  H5   single    0.930  0.020  1.080
 QWB  C14  H6   single    0.930  0.020  1.080
 QWB  C4   H7   single    0.930  0.020  1.080
 QWB  C5   H8   single    0.970  0.020  1.090
 QWB  C5   H9   single    0.970  0.020  1.090
 QWB  C6   H10  single    0.930  0.020  1.080
 QWB  N7   H11  single    0.860  0.020  1.020

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
 QWB  C4   C1   C3   119.22  3.000
 QWB  C3   C1   C2   106.77  3.000
 QWB  C4   C1   C2   134.00  3.000
 QWB  C6   C2   C5   126.70  3.000
 QWB  C6   C2   C1   106.47  3.000
 QWB  C5   C2   C1   126.83  3.000
 QWB  N7   C3   C8   130.43  3.000
 QWB  N7   C3   C1   107.42  3.000
 QWB  C8   C3   C1   122.15  3.000
 QWB  H1   C8   C11  121.28  3.000
 QWB  H1   C8   C3   121.31  3.000
 QWB  C11  C8   C3   117.41  3.000
 QWB  H2   C9   C4   119.71  3.000
 QWB  H2   C9   C11  119.20  3.000
 QWB  C4   C9   C11  121.09  3.000
 QWB  H3   C11  C9   119.35  3.000
 QWB  H3   C11  C8   119.32  3.000
 QWB  C9   C11  C8   121.33  3.000
 QWB  H4   C12  N10  122.11  3.000
 QWB  H4   C12  C14  132.28  3.000
 QWB  N10  C12  C14  105.61  3.000
 QWB  H5   C13  N15  125.85  3.000
 QWB  H5   C13  N10  122.18  3.000
 QWB  N15  C13  N10  111.97  3.000
 QWB  H6   C14  N15  122.02  3.000
 QWB  H6   C14  C12  127.84  3.000
 QWB  N15  C14  C12  110.13  3.000
 QWB  H7   C4   C9   120.41  3.000
 QWB  H7   C4   C1   120.79  3.000
 QWB  C9   C4   C1   118.80  3.000
 QWB  H9   C5   H8   107.10  3.000
 QWB  H9   C5   N10  109.44  3.000
 QWB  H8   C5   N10  106.61  3.000
 QWB  H9   C5   C2   110.37  3.000
 QWB  H8   C5   C2   111.11  3.000
 QWB  N10  C5   C2   112.02  3.000
 QWB  H10  C6   N7   120.79  3.000
 QWB  H10  C6   C2   129.28  3.000
 QWB  N7   C6   C2   109.93  3.000
 QWB  H11  N7   C6   124.98  3.000
 QWB  H11  N7   C3   125.61  3.000
 QWB  C6   N7   C3   109.41  3.000
 QWB  C5   N10  C13  126.61  3.000
 QWB  C5   N10  C12  126.39  3.000
 QWB  C13  N10  C12  106.97  3.000
 QWB  C14  N15  C13  105.31  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
 QWB  CONST_01  C11  C9   C4   C1      0.00   0.0  0
 QWB  CONST_02  N7   C6   C2   C1      0.00   0.0  0
 QWB  CONST_03  C11  C8   C3   C1      0.00   0.0  0
 QWB  CONST_04  C6   N7   C3   C1      0.00   0.0  0
 QWB  CONST_05  C9   C4   C1   C2    180.00   0.0  0
 QWB  CONST_06  C8   C3   C1   C2    180.00   0.0  0
 QWB  CONST_07  N7   C3   C1   C2      0.00   0.0  0
 QWB  CONST_08  C3   N7   C6   C2      0.00   0.0  0
 QWB  CONST_09  C9   C4   C1   C3      0.00   0.0  0
 QWB  CONST_10  C6   C2   C1   C3      0.00   0.0  0
 QWB  CONST_11  C9   C11  C8   C3      0.00   0.0  0
 QWB  CONST_12  C4   C9   C11  C8      0.00   0.0  0
 QWB  CONST_13  C4   C1   C3   C8      0.00   0.0  0
 QWB  CONST_14  C6   N7   C3   C8    180.00   0.0  0
 QWB  CONST_15  N7   C3   C8   C11   180.00   0.0  0
 QWB  CONST_16  C13  N15  C14  C12     0.00   0.0  0
 QWB  CONST_17  N15  C13  N10  C12     0.00   0.0  0
 QWB  CONST_18  C14  C12  N10  C13     0.00   0.0  0
 QWB  CONST_19  N10  C13  N15  C14     0.00   0.0  0
 QWB  CONST_20  C6   C2   C1   C4    180.00   0.0  0
 QWB  CONST_21  N7   C3   C1   C4    180.00   0.0  0
 QWB  CONST_22  N15  C14  C12  N10     0.00   0.0  0
 QWB  CONST_23  C5   C2   C1   C3    180.00   0.0  0
 QWB  CONST_24  C5   N10  C12  C14   180.00   0.0  0
 QWB  CONST_25  C5   C2   C1   C4      0.00   0.0  0
 QWB  CONST_26  N15  C13  N10  C5    180.00   0.0  0
 QWB  CONST_27  N7   C6   C2   C5    180.00   0.0  0
 QWB  CONST_28  H2   C9   C4   C1    180.00   0.0  0
 QWB  CONST_29  H10  C6   C2   C1    180.00   0.0  0
 QWB  CONST_30  H1   C8   C3   C1    180.00   0.0  0
 QWB  CONST_31  H11  N7   C3   C1    180.00   0.0  0
 QWB  CONST_32  H7   C4   C1   C2      0.00   0.0  0
 QWB  CONST_33  H11  N7   C6   C2    180.00   0.0  0
 QWB  CONST_34  H7   C4   C1   C3    180.00   0.0  0
 QWB  CONST_35  H3   C11  C8   C3    180.00   0.0  0
 QWB  CONST_36  H10  C6   N7   C3    180.00   0.0  0
 QWB  CONST_37  H2   C9   C11  C8    180.00   0.0  0
 QWB  CONST_38  H11  N7   C3   C8      0.00   0.0  0
 QWB  CONST_39  H1   C8   C11  C9    180.00   0.0  0
 QWB  CONST_40  H7   C4   C9   C11   180.00   0.0  0
 QWB  CONST_41  H5   C13  N10  C12   180.00   0.0  0
 QWB  CONST_42  H6   C14  N15  C13   180.00   0.0  0
 QWB  CONST_43  H4   C12  N10  C13   180.00   0.0  0
 QWB  CONST_44  H5   C13  N15  C14   180.00   0.0  0
 QWB  CONST_45  H3   C11  C9   C4    180.00   0.0  0
 QWB  CONST_46  H1   C8   C3   N7      0.00   0.0  0
 QWB  CONST_47  H6   C14  C12  N10   180.00   0.0  0
 QWB  CONST_48  H4   C12  C14  N15   180.00   0.0  0
 QWB  Var_01    N10  C5   C2   C1     62.86  30.0  2
 QWB  Var_02    C12  N10  C5   C2   -135.32  30.0  2
 QWB  Var_03    C13  N10  C5   C2     46.64  30.0  2
 QWB  Var_04    N10  C5   C2   C6   -116.65  30.0  2
 QWB  Var_05    H8   C5   C2   C1    -56.26  30.0  2
 QWB  Var_06    H9   C5   C2   C1   -174.91  30.0  2
 QWB  Var_07    H8   C5   N10  C12   -13.58  30.0  2
 QWB  Var_08    H9   C5   N10  C12   101.93  30.0  2
 QWB  Var_09    H8   C5   N10  C13   168.39  30.0  2
 QWB  Var_10    H9   C5   N10  C13   -76.10  30.0  2
 QWB  Var_11    H8   C5   C2   C6    124.22  30.0  2
 QWB  Var_12    H9   C5   C2   C6      5.57  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
 QWB  plan-1  C12  0.020
 QWB  plan-1  C13  0.020
 QWB  plan-1  C14  0.020
 QWB  plan-1  C5   0.020
 QWB  plan-1  N10  0.020
 QWB  plan-1  N15  0.020
 QWB  plan-1  H5   0.020
 QWB  plan-1  H6   0.020
 QWB  plan-1  H4   0.020
 QWB  plan-2  C1   0.020
 QWB  plan-2  C2   0.020
 QWB  plan-2  C3   0.020
 QWB  plan-2  C8   0.020
 QWB  plan-2  C9   0.020
 QWB  plan-2  C11  0.020
 QWB  plan-2  C4   0.020
 QWB  plan-2  C5   0.020
 QWB  plan-2  C6   0.020
 QWB  plan-2  N7   0.020
 QWB  plan-2  H1   0.020
 QWB  plan-2  H2   0.020
 QWB  plan-2  H3   0.020
 QWB  plan-2  H7   0.020
 QWB  plan-2  H10  0.020
 QWB  plan-2  H11  0.020

