# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Aug  2 12:58:36 2022
#   Inital geometry file: a 104 line input string
#   Ligand name: 4-[4-[2-(5-bromanyl-1~{H}-indol-3-yl)ethyl]pyrimidin-2-yl]morpholine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Brc1ccc2[nH]cc(CCc3ccnc(n3)N4CCOCC4)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
 ULZ  ULZ  "4-[4-[2-(5-bromanyl-1~{H}-indol-3-yl)ethyl]pyrimidin-2-yl]morpholine"
  ligand  43  24  .  2022-08-11  2022-08-11
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_ULZ
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
 ULZ  C7   C   CH2   0  -0.544   -9.3056  15.4820   0.8868
 ULZ  C9   C   CR6   0   0.289   -7.1165  16.2238   1.8757
 ULZ  N1   N   NR15  0  -0.685  -11.8322  17.0544   3.0660
 ULZ  C2   C   CR16  0  -0.258  -10.4411  20.4505   2.6567
 ULZ  N2   N   N     0  -0.470   -5.6336  18.4670   2.3009
 ULZ  C10  C   CR16  0  -0.401   -6.2003  16.6265   0.9052
 ULZ  C4   C   CR56  0   0.361  -11.1421  18.1805   2.7348
 ULZ  N3   N   NT    0  -0.510   -6.7216  18.7114   4.3203
 ULZ  C6   C   CR5   0   0.014  -10.2037  16.3779   1.6761
 ULZ  C1   C   CR6   0  -0.123   -9.4181  20.0737   1.7730
 ULZ  C11  C   CR16  0  -0.017   -5.4711  17.7640   1.1913
 ULZ  C12  C   CR6   0   0.632   -6.5359  18.0051   3.1724
 ULZ  C13  C   CH2   0  -0.312   -7.9136  18.5154   5.1263
 ULZ  C14  C   CH2   0  -0.186   -7.6280  18.8716   6.5724
 ULZ  C15  C   CH2   0  -0.186   -5.9027  20.2936   5.9726
 ULZ  C16  C   CH2   0  -0.309   -6.1019  20.0115   4.4952
 ULZ  C17  C   CR56  0   0.040  -10.1091  17.7970   1.8510
 ULZ  C18  C   CR16  0  -0.333   -9.2373  18.7732   1.3555
 ULZ  C3   C   CR16  0  -0.298  -11.3199  19.5016   3.1392
 ULZ  C5   C   CR15  0  -0.076  -11.2704  15.9816   2.4345
 ULZ  C8   C   CH2   0  -0.497   -8.0230  15.0579   1.6333
 ULZ  N4   N   N     0  -0.469   -7.2609  16.8934   3.0075
 ULZ  O1   O   O2    0  -0.478   -7.1026  20.1727   6.7000
 ULZ  BR1  BR  BR    0  -0.077   -8.2319  21.4170   1.1497
 ULZ  H5   H   HCH2  0   0.247   -9.0259  15.9583  -0.0569
 ULZ  H6   H   HCH2  0   0.256   -9.8487  14.5733   0.6185
 ULZ  H3   H   HNR5  0   0.409  -12.6347  17.0154   3.6724
 ULZ  H1   H   HCR6  0   0.269  -10.5492  21.4824   2.9622
 ULZ  H9   H   HCR6  0   0.260   -6.0698  16.0822  -0.0191
 ULZ  H10  H   HCR6  0   0.263   -4.7288  18.1353   0.4920
 ULZ  H11  H   HCH2  0   0.233   -8.7343  19.1360   4.7411
 ULZ  H12  H   HCH2  0   0.263   -8.2328  17.4784   5.0691
 ULZ  H14  H   HCH2  0   0.240   -8.5544  18.8327   7.1474
 ULZ  H13  H   HCH2  0   0.204   -6.9341  18.1335   6.9999
 ULZ  H16  H   HCH2  0   0.204   -5.1401  19.6103   6.3734
 ULZ  H15  H   HCH2  0   0.240   -5.5392  21.3140   6.1024
 ULZ  H18  H   HCH2  0   0.263   -5.1366  20.0306   3.9963
 ULZ  H17  H   HCH2  0   0.225   -6.7227  20.7961   4.0425
 ULZ  H19  H   HCR6  0   0.267   -8.4433  18.5081   0.6682
 ULZ  H2   H   HCR6  0   0.267  -12.1137  19.7834   3.8190
 ULZ  H4   H   HCR5  0   0.282  -11.6762  14.9911   2.5720
 ULZ  H8   H   HCH2  0   0.249   -8.2938  14.5932   2.5823
 ULZ  H7   H   HCH2  0   0.251   -7.5040  14.3114   1.0289

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
 ULZ  C7   C8   single    1.544  0.020  1.544
 ULZ  C7   C6   single    1.494  0.020  1.494
 ULZ  C10  C11  aromatic  1.381  0.020  1.381
 ULZ  C10  C9   aromatic  1.394  0.020  1.394
 ULZ  BR1  C1   single    1.897  0.020  1.897
 ULZ  C11  N2   aromatic  1.324  0.020  1.324
 ULZ  C18  C17  aromatic  1.399  0.020  1.399
 ULZ  C18  C1   aromatic  1.378  0.020  1.378
 ULZ  C8   C9   single    1.497  0.020  1.497
 ULZ  C6   C17  aromatic  1.433  0.020  1.433
 ULZ  C6   C5   aromatic  1.368  0.020  1.368
 ULZ  C9   N4   aromatic  1.323  0.020  1.323
 ULZ  C17  C4   aromatic  1.413  0.020  1.413
 ULZ  C1   C2   aromatic  1.403  0.020  1.403
 ULZ  C5   N1   aromatic  1.366  0.020  1.366
 ULZ  N2   C12  aromatic  1.337  0.020  1.337
 ULZ  C4   N1   aromatic  1.362  0.020  1.362
 ULZ  C4   C3   aromatic  1.393  0.020  1.393
 ULZ  N4   C12  aromatic  1.337  0.020  1.337
 ULZ  C2   C3   aromatic  1.380  0.020  1.380
 ULZ  C12  N3   single    1.360  0.020  1.360
 ULZ  N3   C16  single    1.451  0.020  1.451
 ULZ  N3   C13  single    1.452  0.020  1.452
 ULZ  C16  C15  single    1.517  0.020  1.517
 ULZ  C13  C14  single    1.516  0.020  1.516
 ULZ  C15  O1   single    1.408  0.020  1.408
 ULZ  C14  O1   single    1.409  0.020  1.409
 ULZ  C7   H5   single    0.970  0.020  1.090
 ULZ  C7   H6   single    0.970  0.020  1.090
 ULZ  N1   H3   single    0.860  0.020  1.020
 ULZ  C2   H1   single    0.930  0.020  1.080
 ULZ  C10  H9   single    0.930  0.020  1.080
 ULZ  C11  H10  single    0.930  0.020  1.080
 ULZ  C13  H11  single    0.970  0.020  1.090
 ULZ  C13  H12  single    0.970  0.020  1.090
 ULZ  C14  H14  single    0.970  0.020  1.090
 ULZ  C14  H13  single    0.970  0.020  1.090
 ULZ  C15  H16  single    0.970  0.020  1.090
 ULZ  C15  H15  single    0.970  0.020  1.090
 ULZ  C16  H18  single    0.970  0.020  1.090
 ULZ  C16  H17  single    0.970  0.020  1.090
 ULZ  C18  H19  single    0.930  0.020  1.080
 ULZ  C3   H2   single    0.930  0.020  1.080
 ULZ  C5   H4   single    0.930  0.020  1.080
 ULZ  C8   H8   single    0.970  0.020  1.090
 ULZ  C8   H7   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
 ULZ  H6   C7   H5   106.12  3.000
 ULZ  H6   C7   C8   107.66  3.000
 ULZ  H5   C7   C8   108.94  3.000
 ULZ  H6   C7   C6   109.26  3.000
 ULZ  H5   C7   C6   110.39  3.000
 ULZ  C8   C7   C6   114.13  3.000
 ULZ  N4   C9   C8   117.82  3.000
 ULZ  N4   C9   C10  121.40  3.000
 ULZ  C8   C9   C10  120.69  3.000
 ULZ  H3   N1   C5   125.17  3.000
 ULZ  H3   N1   C4   125.64  3.000
 ULZ  C5   N1   C4   109.19  3.000
 ULZ  H1   C2   C3   119.57  3.000
 ULZ  H1   C2   C1   120.46  3.000
 ULZ  C3   C2   C1   119.97  3.000
 ULZ  C12  N2   C11  116.48  3.000
 ULZ  H9   C10  C11  121.90  3.000
 ULZ  H9   C10  C9   121.95  3.000
 ULZ  C11  C10  C9   116.15  3.000
 ULZ  C3   C4   C17  122.17  3.000
 ULZ  C3   C4   N1   130.47  3.000
 ULZ  C17  C4   N1   107.36  3.000
 ULZ  C16  N3   C13  113.86  3.000
 ULZ  C13  N3   C12  120.68  3.000
 ULZ  C16  N3   C12  120.57  3.000
 ULZ  C5   C6   C17  105.71  3.000
 ULZ  C5   C6   C7   126.02  3.000
 ULZ  C17  C6   C7   128.22  3.000
 ULZ  BR1  C1   C18  119.12  3.000
 ULZ  C18  C1   C2   122.68  3.000
 ULZ  BR1  C1   C2   118.19  3.000
 ULZ  H10  C11  C10  120.62  3.000
 ULZ  H10  C11  N2   116.26  3.000
 ULZ  C10  C11  N2   123.12  3.000
 ULZ  N4   C12  N3   117.49  3.000
 ULZ  N3   C12  N2   117.57  3.000
 ULZ  N4   C12  N2   124.94  3.000
 ULZ  H12  C13  H11  107.53  3.000
 ULZ  H12  C13  C14  109.25  3.000
 ULZ  H11  C13  C14  110.02  3.000
 ULZ  H12  C13  N3   109.92  3.000
 ULZ  H11  C13  N3   110.02  3.000
 ULZ  C14  C13  N3   110.06  3.000
 ULZ  H13  C14  H14  107.88  3.000
 ULZ  H13  C14  O1   110.45  3.000
 ULZ  H14  C14  O1   107.56  3.000
 ULZ  H13  C14  C13  109.39  3.000
 ULZ  H14  C14  C13  109.53  3.000
 ULZ  O1   C14  C13  111.93  3.000
 ULZ  H15  C15  H16  107.86  3.000
 ULZ  H15  C15  O1   107.62  3.000
 ULZ  H16  C15  O1   110.45  3.000
 ULZ  H15  C15  C16  109.48  3.000
 ULZ  H16  C15  C16  109.30  3.000
 ULZ  O1   C15  C16  112.03  3.000
 ULZ  H17  C16  H18  107.47  3.000
 ULZ  H17  C16  C15  110.05  3.000
 ULZ  H18  C16  C15  109.09  3.000
 ULZ  H17  C16  N3   110.44  3.000
 ULZ  H18  C16  N3   109.87  3.000
 ULZ  C15  C16  N3   109.88  3.000
 ULZ  C18  C17  C6   133.53  3.000
 ULZ  C6   C17  C4   107.27  3.000
 ULZ  C18  C17  C4   119.19  3.000
 ULZ  H19  C18  C17  120.71  3.000
 ULZ  H19  C18  C1   121.30  3.000
 ULZ  C17  C18  C1   117.99  3.000
 ULZ  H2   C3   C4   121.52  3.000
 ULZ  H2   C3   C2   120.49  3.000
 ULZ  C4   C3   C2   117.98  3.000
 ULZ  H4   C5   C6   129.04  3.000
 ULZ  H4   C5   N1   120.49  3.000
 ULZ  C6   C5   N1   110.47  3.000
 ULZ  H7   C8   H8   107.96  3.000
 ULZ  H7   C8   C9   109.53  3.000
 ULZ  H8   C8   C9   109.96  3.000
 ULZ  H7   C8   C7   108.37  3.000
 ULZ  H8   C8   C7   109.36  3.000
 ULZ  C9   C8   C7   111.57  3.000
 ULZ  C12  N4   C9   117.85  3.000
 ULZ  C15  O1   C14  110.50  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
 ULZ  CONST_01  N2   C11  C10  C9      0.00   0.0  0
 ULZ  CONST_02  N2   C12  N4   C9      0.00   0.0  0
 ULZ  CONST_03  C17  C6   C5   N1      0.00   0.0  0
 ULZ  CONST_04  C18  C17  C4   N1    180.00   0.0  0
 ULZ  CONST_05  C6   C17  C4   N1      0.00   0.0  0
 ULZ  CONST_06  C2   C3   C4   N1    180.00   0.0  0
 ULZ  CONST_07  C17  C18  C1   C2      0.00   0.0  0
 ULZ  CONST_08  C17  C4   C3   C2      0.00   0.0  0
 ULZ  CONST_09  C12  N2   C11  C10     0.00   0.0  0
 ULZ  CONST_10  C12  N4   C9   C10     0.00   0.0  0
 ULZ  CONST_11  C1   C18  C17  C4      0.00   0.0  0
 ULZ  CONST_12  C5   C6   C17  C4      0.00   0.0  0
 ULZ  CONST_13  C6   C5   N1   C4      0.00   0.0  0
 ULZ  CONST_14  C1   C2   C3   C4      0.00   0.0  0
 ULZ  CONST_15  C1   C18  C17  C6    180.00   0.0  0
 ULZ  CONST_16  C3   C4   C17  C6    180.00   0.0  0
 ULZ  CONST_17  N4   C9   C10  C11     0.00   0.0  0
 ULZ  CONST_18  N4   C12  N2   C11     0.00   0.0  0
 ULZ  CONST_19  C5   N1   C4   C17     0.00   0.0  0
 ULZ  CONST_20  C5   C6   C17  C18   180.00   0.0  0
 ULZ  CONST_21  C3   C4   C17  C18     0.00   0.0  0
 ULZ  CONST_22  C3   C2   C1   C18     0.00   0.0  0
 ULZ  CONST_23  C5   N1   C4   C3    180.00   0.0  0
 ULZ  CONST_24  N3   C12  N4   C9    180.00   0.0  0
 ULZ  CONST_25  C11  N2   C12  N3    180.00   0.0  0
 ULZ  CONST_26  C18  C17  C6   C7      0.00   0.0  0
 ULZ  CONST_27  C4   C17  C6   C7    180.00   0.0  0
 ULZ  CONST_28  N1   C5   C6   C7    180.00   0.0  0
 ULZ  CONST_29  C8   C9   C10  C11   180.00   0.0  0
 ULZ  CONST_30  C8   C9   N4   C12   180.00   0.0  0
 ULZ  CONST_31  BR1  C1   C18  C17   180.00   0.0  0
 ULZ  CONST_32  BR1  C1   C2   C3    180.00   0.0  0
 ULZ  CONST_33  H10  C11  C10  C9    180.00   0.0  0
 ULZ  CONST_34  H2   C3   C4   N1      0.00   0.0  0
 ULZ  CONST_35  H19  C18  C1   C2    180.00   0.0  0
 ULZ  CONST_36  H9   C10  C11  N2    180.00   0.0  0
 ULZ  CONST_37  H19  C18  C17  C4    180.00   0.0  0
 ULZ  CONST_38  H4   C5   N1   C4    180.00   0.0  0
 ULZ  CONST_39  H1   C2   C3   C4    180.00   0.0  0
 ULZ  CONST_40  H19  C18  C17  C6      0.00   0.0  0
 ULZ  CONST_41  H3   N1   C5   C6    180.00   0.0  0
 ULZ  CONST_42  H2   C3   C2   C1    180.00   0.0  0
 ULZ  CONST_43  H10  C11  N2   C12   180.00   0.0  0
 ULZ  CONST_44  H4   C5   C6   C17   180.00   0.0  0
 ULZ  CONST_45  H3   N1   C4   C17   180.00   0.0  0
 ULZ  CONST_46  H2   C3   C4   C17   180.00   0.0  0
 ULZ  CONST_47  H1   C2   C1   C18   180.00   0.0  0
 ULZ  CONST_48  H3   N1   C4   C3      0.00   0.0  0
 ULZ  CONST_49  H9   C10  C9   N4    180.00   0.0  0
 ULZ  Var_01    C16  N3   C12  N2      8.56  30.0  2
 ULZ  Var_02    C13  N3   C12  N2    162.31  30.0  2
 ULZ  Var_03    O1   C15  C16  N3    -54.51  30.0  1
 ULZ  Var_04    O1   C14  C13  N3     54.30  30.0  1
 ULZ  Var_05    C15  C16  N3   C12  -153.92  30.0  1
 ULZ  Var_06    C14  C13  N3   C12   153.95  30.0  1
 ULZ  Var_07    N4   C12  N3   C13   -18.33  30.0  1
 ULZ  Var_08    C15  C16  N3   C13    50.66  30.0  1
 ULZ  Var_09    C15  O1   C14  C13   -59.37  30.0  1
 ULZ  Var_10    C16  N3   C13  C14   -50.65  30.0  1
 ULZ  Var_11    C16  C15  O1   C14    59.54  30.0  1
 ULZ  Var_12    N4   C12  N3   C16  -172.09  30.0  1
 ULZ  Var_13    H16  C15  C16  N3     68.24  30.0  1
 ULZ  Var_14    H15  C15  C16  N3   -173.82  30.0  1
 ULZ  Var_15    H14  C14  C13  N3    173.51  30.0  1
 ULZ  Var_16    H13  C14  C13  N3    -68.45  30.0  1
 ULZ  Var_17    H18  C16  N3   C12   -33.88  30.0  1
 ULZ  Var_18    H17  C16  N3   C12    84.50  30.0  1
 ULZ  Var_19    H11  C13  N3   C12   -84.65  30.0  1
 ULZ  Var_20    H12  C13  N3   C12    33.58  30.0  1
 ULZ  Var_21    H18  C16  N3   C13   170.70  30.0  1
 ULZ  Var_22    H17  C16  N3   C13   -70.93  30.0  1
 ULZ  Var_23    H16  C15  O1   C14   -62.56  30.0  1
 ULZ  Var_24    H15  C15  O1   C14   179.94  30.0  1
 ULZ  Var_25    H14  C14  O1   C15  -179.73  30.0  1
 ULZ  Var_26    H13  C14  O1   C15    62.77  30.0  1
 ULZ  Var_27    H11  C13  N3   C16    70.75  30.0  1
 ULZ  Var_28    H12  C13  N3   C16  -171.02  30.0  1
 ULZ  Var_29    H18  C16  C15  O1   -175.01  30.0  1
 ULZ  Var_30    H17  C16  C15  O1     67.31  30.0  1
 ULZ  Var_31    H11  C13  C14  O1    -67.10  30.0  1
 ULZ  Var_32    H12  C13  C14  O1    175.07  30.0  1
 ULZ  Var_33    C10  C9   C8   C7    -85.87  30.0  2
 ULZ  Var_34    N4   C9   C8   C7     90.86  30.0  2
 ULZ  Var_35    C6   C7   C8   C9    -66.47  30.0  1
 ULZ  Var_36    C8   C7   C6   C17    82.41  30.0  2
 ULZ  Var_37    C8   C7   C6   C5    -94.66  30.0  2
 ULZ  Var_38    H8   C8   C9   C10   152.61  30.0  3
 ULZ  Var_39    H7   C8   C9   C10    34.12  30.0  3
 ULZ  Var_40    H5   C7   C6   C17   -40.67  30.0  2
 ULZ  Var_41    H6   C7   C6   C17  -157.01  30.0  2
 ULZ  Var_42    H5   C7   C6   C5    142.25  30.0  2
 ULZ  Var_43    H6   C7   C6   C5     25.91  30.0  2
 ULZ  Var_44    H8   C8   C9   N4    -30.66  30.0  3
 ULZ  Var_45    H7   C8   C9   N4   -149.15  30.0  3
 ULZ  Var_46    H5   C7   C8   C9     57.41  30.0  1
 ULZ  Var_47    H6   C7   C8   C9    172.07  30.0  1
 ULZ  Var_48    H8   C8   C7   C6     55.40  30.0  3
 ULZ  Var_49    H7   C8   C7   C6    172.86  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
 ULZ  plan-1  C9   0.020
 ULZ  plan-1  N2   0.020
 ULZ  plan-1  C10  0.020
 ULZ  plan-1  N3   0.020
 ULZ  plan-1  C11  0.020
 ULZ  plan-1  C12  0.020
 ULZ  plan-1  C8   0.020
 ULZ  plan-1  N4   0.020
 ULZ  plan-1  H9   0.020
 ULZ  plan-1  H10  0.020
 ULZ  plan-2  C7   0.020
 ULZ  plan-2  N1   0.020
 ULZ  plan-2  C2   0.020
 ULZ  plan-2  C4   0.020
 ULZ  plan-2  C6   0.020
 ULZ  plan-2  C1   0.020
 ULZ  plan-2  C17  0.020
 ULZ  plan-2  C18  0.020
 ULZ  plan-2  C3   0.020
 ULZ  plan-2  C5   0.020
 ULZ  plan-2  BR1  0.020
 ULZ  plan-2  H3   0.020
 ULZ  plan-2  H1   0.020
 ULZ  plan-2  H19  0.020
 ULZ  plan-2  H2   0.020
 ULZ  plan-2  H4   0.020

