# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Apr 24 22:00:57 2020
#   Inital geometry file: a 122 line input string
#   Ligand name: N-{1-[2-(diethylamino)ethyl]-1H-indol-5-yl}-N'-(5-methyl-1,2-oxazol-3-yl)urea
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCN(CC)CCn1ccc2cc(NC(=O)Nc3cc(C)on3)ccc12
#
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
 N6V  N6V  N-{1-[2-(diethylamino)ethyl]-1H-indol-5-yl}-N'-(5-methyl-1,2-oxazol-3-yl)urea  ligand  51  26  .  2021-08-15  2021-08-15  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_N6V
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
 N6V  N1   N  NR5   0  -0.520  -3.1048   0.6405  -1.3993
 N6V  N3   N  NH1   0  -0.774   4.2573  -1.0804   0.0629
 N6V  C4   C  CH2   0  -0.294  -4.8016   0.6593   0.3966
 N6V  C5   C  CH2   0  -0.329  -4.4107   0.1720  -0.9964
 N6V  C6   C  CR15  0  -0.023  -2.8476   1.7944  -2.0866
 N6V  C7   C  CR15  0  -0.433  -1.5016   1.9778  -2.2214
 N6V  C8   C  CR56  0   0.063  -0.8736   0.8737  -1.5684
 N6V  C10  C  CR6   0   0.341   0.7305  -0.6646  -0.6810
 N6V  C13  C  CR15  0  -0.519   5.8887   0.7894   0.5932
 N6V  C15  C  CH3   0  -0.747   8.2430   1.6790   1.2178
 N6V  C17  C  CR16  0  -0.299  -1.6410  -1.1125  -0.3634
 N6V  N    N  NT    0  -0.414  -6.0452   0.0450   0.8199
 N6V  C    C  CH3   0  -0.663  -7.0221  -2.1657   1.3931
 N6V  O    O  O     0  -0.492   3.0744   0.8630  -0.0622
 N6V  C1   C  CH2   0  -0.289  -5.8185  -1.2409   1.4635
 N6V  C11  C  C     0   0.731   3.1097  -0.3498  -0.1490
 N6V  C12  C  CR5   0   0.497   5.4825  -0.5583   0.3985
 N6V  C14  C  CR5   0   0.440   7.2031   0.6752   0.9000
 N6V  C16  C  CR16  0  -0.347  -0.3188  -1.4563  -0.1732
 N6V  C18  C  CR56  0   0.359  -1.9114   0.0630  -1.0600
 N6V  C2   C  CH2   0  -0.287  -6.8670   0.9406   1.6210
 N6V  C3   C  CH3   0  -0.663  -7.5951   1.9712   0.7742
 N6V  C9   C  CR16  0  -0.395   0.4604   0.4937  -1.3879
 N6V  N2   N  NH1   0  -0.784   2.0434  -1.1300  -0.4728
 N6V  N4   N  N     0  -0.231   6.4759  -1.3882   0.5778
 N6V  O1   O  O     0  -0.341   7.5561  -0.6106   0.8920
 N6V  H1   H  HNH1  0   0.414   4.2279  -2.0853  -0.0294
 N6V  H2   H  HCH2  0   0.219  -3.9839   0.4730   1.1106
 N6V  H3   H  HCH2  0   0.244  -4.9212   1.7437   0.3556
 N6V  H4   H  HCH2  0   0.268  -5.1431   0.5230  -1.7236
 N6V  H5   H  HCH2  0   0.255  -4.4172  -0.9187  -1.0472
 N6V  H6   H  HCR5  0   0.283  -3.6633   2.4069  -2.4395
 N6V  H7   H  HCR5  0   0.247  -1.0189   2.7981  -2.7280
 N6V  H8   H  HCR5  0   0.288   5.3094   1.6897   0.5182
 N6V  H9   H  HCH3  0   0.269   8.6909   1.4893   2.1937
 N6V  H10  H  HCH3  0   0.270   9.0426   1.6674   0.4762
 N6V  H11  H  HCH3  0   0.268   7.8042   2.6736   1.2303
 N6V  H12  H  HCR6  0   0.263  -2.4284  -1.7418   0.0325
 N6V  H14  H  HCH3  0   0.223  -7.8932  -1.7582   1.9077
 N6V  H15  H  HCH3  0   0.222  -7.3024  -2.3541   0.3564
 N6V  H16  H  HCH3  0   0.226  -6.7878  -3.1222   1.8612
 N6V  H17  H  HCH2  0   0.226  -4.9859  -1.7346   0.9568
 N6V  H18  H  HCH2  0   0.201  -5.4982  -1.1159   2.5104
 N6V  H19  H  HCR6  0   0.263  -0.0795  -2.3569   0.3790
 N6V  H20  H  HCH2  0   0.230  -7.6131   0.3441   2.1480
 N6V  H21  H  HCH2  0   0.200  -6.2731   1.4415   2.4019
 N6V  H22  H  HCH3  0   0.222  -6.9083   2.6033   0.2094
 N6V  H23  H  HCH3  0   0.222  -8.2590   1.4808   0.0616
 N6V  H24  H  HCH3  0   0.225  -8.1961   2.6272   1.4045
 N6V  H25  H  HCR6  0   0.256   1.2568   1.0943  -1.8026
 N6V  H26  H  HNH1  0   0.409   2.1428  -2.1301  -0.3858

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
 N6V  C15  C14  single    1.480  0.020  1.480
 N6V  O1   C14  aromatic  1.333  0.020  1.333
 N6V  O1   N4   aromatic  1.368  0.020  1.368
 N6V  C14  C13  aromatic  1.355  0.020  1.355
 N6V  N4   C12  aromatic  1.307  0.020  1.307
 N6V  C13  C12  aromatic  1.421  0.020  1.421
 N6V  C12  N3   single    1.373  0.020  1.373
 N6V  N3   C11  single    1.377  0.020  1.377
 N6V  O    C11  double    1.216  0.020  1.216
 N6V  C11  N2   single    1.360  0.020  1.360
 N6V  N2   C10  single    1.408  0.020  1.408
 N6V  C9   C10  aromatic  1.384  0.020  1.384
 N6V  C9   C8   aromatic  1.399  0.020  1.399
 N6V  C10  C16  aromatic  1.409  0.020  1.409
 N6V  C8   C7   aromatic  1.428  0.020  1.428
 N6V  C8   C18  aromatic  1.412  0.020  1.412
 N6V  C16  C17  aromatic  1.379  0.020  1.379
 N6V  C7   C6   aromatic  1.365  0.020  1.365
 N6V  C3   C2   single    1.520  0.020  1.520
 N6V  C18  C17  aromatic  1.393  0.020  1.393
 N6V  C18  N1   aromatic  1.369  0.020  1.369
 N6V  C6   N1   aromatic  1.367  0.020  1.367
 N6V  C2   N    single    1.456  0.020  1.456
 N6V  N1   C5   single    1.445  0.020  1.445
 N6V  N    C1   single    1.456  0.020  1.456
 N6V  N    C4   single    1.450  0.020  1.450
 N6V  C5   C4   single    1.527  0.020  1.527
 N6V  C1   C    single    1.519  0.020  1.519
 N6V  N3   H1   single    0.860  0.020  1.020
 N6V  C4   H2   single    0.970  0.020  1.090
 N6V  C4   H3   single    0.970  0.020  1.090
 N6V  C5   H4   single    0.970  0.020  1.090
 N6V  C5   H5   single    0.970  0.020  1.090
 N6V  C6   H6   single    0.930  0.020  1.080
 N6V  C7   H7   single    0.930  0.020  1.080
 N6V  C13  H8   single    0.930  0.020  1.080
 N6V  C15  H9   single    0.970  0.020  1.090
 N6V  C15  H10  single    0.970  0.020  1.090
 N6V  C15  H11  single    0.970  0.020  1.090
 N6V  C17  H12  single    0.930  0.020  1.080
 N6V  C    H14  single    0.970  0.020  1.090
 N6V  C    H15  single    0.970  0.020  1.090
 N6V  C    H16  single    0.970  0.020  1.090
 N6V  C1   H17  single    0.970  0.020  1.090
 N6V  C1   H18  single    0.970  0.020  1.090
 N6V  C16  H19  single    0.930  0.020  1.080
 N6V  C2   H20  single    0.970  0.020  1.090
 N6V  C2   H21  single    0.970  0.020  1.090
 N6V  C3   H22  single    0.970  0.020  1.090
 N6V  C3   H23  single    0.970  0.020  1.090
 N6V  C3   H24  single    0.970  0.020  1.090
 N6V  C9   H25  single    0.930  0.020  1.080
 N6V  N2   H26  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
 N6V  C18  N1   C6   108.46  3.000
 N6V  C6   N1   C5   125.72  3.000
 N6V  C18  N1   C5   125.61  3.000
 N6V  H1   N3   C12  115.26  3.000
 N6V  H1   N3   C11  119.34  3.000
 N6V  C12  N3   C11  125.41  3.000
 N6V  H3   C4   H2   105.89  3.000
 N6V  H3   C4   N    109.74  3.000
 N6V  H2   C4   N    112.07  3.000
 N6V  H3   C4   C5   108.11  3.000
 N6V  H2   C4   C5   110.33  3.000
 N6V  N    C4   C5   110.53  3.000
 N6V  H5   C5   H4   106.65  3.000
 N6V  H5   C5   C4   111.08  3.000
 N6V  H4   C5   C4   109.50  3.000
 N6V  H5   C5   N1   108.44  3.000
 N6V  H4   C5   N1   108.48  3.000
 N6V  C4   C5   N1   112.48  3.000
 N6V  H6   C6   C7   129.53  3.000
 N6V  H6   C6   N1   120.07  3.000
 N6V  C7   C6   N1   110.39  3.000
 N6V  H7   C7   C8   127.30  3.000
 N6V  H7   C7   C6   126.16  3.000
 N6V  C8   C7   C6   106.53  3.000
 N6V  C9   C8   C18  119.91  3.000
 N6V  C18  C8   C7   106.58  3.000
 N6V  C9   C8   C7   133.51  3.000
 N6V  N2   C10  C9   122.29  3.000
 N6V  C9   C10  C16  120.60  3.000
 N6V  N2   C10  C16  117.08  3.000
 N6V  H8   C13  C14  127.61  3.000
 N6V  H8   C13  C12  129.18  3.000
 N6V  C14  C13  C12  103.21  3.000
 N6V  H11  C15  H10  108.26  3.000
 N6V  H11  C15  H9   108.34  3.000
 N6V  H10  C15  H9   107.79  3.000
 N6V  H11  C15  C14  109.84  3.000
 N6V  H10  C15  C14  111.22  3.000
 N6V  H9   C15  C14  111.28  3.000
 N6V  H12  C17  C18  122.14  3.000
 N6V  H12  C17  C16  120.12  3.000
 N6V  C18  C17  C16  117.74  3.000
 N6V  C2   N    C1   112.83  3.000
 N6V  C1   N    C4   111.70  3.000
 N6V  C2   N    C4   112.59  3.000
 N6V  H16  C    H15  108.17  3.000
 N6V  H16  C    H14  107.26  3.000
 N6V  H15  C    H14  107.93  3.000
 N6V  H16  C    C1   110.10  3.000
 N6V  H15  C    C1   110.67  3.000
 N6V  H14  C    C1   112.54  3.000
 N6V  H18  C1   H17  105.68  3.000
 N6V  H18  C1   C    110.08  3.000
 N6V  H17  C1   C    107.89  3.000
 N6V  H18  C1   N    111.41  3.000
 N6V  H17  C1   N    108.22  3.000
 N6V  C    C1   N    113.19  3.000
 N6V  N2   C11  O    124.47  3.000
 N6V  N2   C11  N3   112.68  3.000
 N6V  O    C11  N3   122.85  3.000
 N6V  N4   C12  C13  111.48  3.000
 N6V  C13  C12  N3   130.47  3.000
 N6V  N4   C12  N3   118.05  3.000
 N6V  O1   C14  C15  117.99  3.000
 N6V  O1   C14  C13  109.68  3.000
 N6V  C15  C14  C13  132.33  3.000
 N6V  H19  C16  C17  119.29  3.000
 N6V  H19  C16  C10  119.10  3.000
 N6V  C17  C16  C10  121.61  3.000
 N6V  C17  C18  C8   121.47  3.000
 N6V  C17  C18  N1   130.50  3.000
 N6V  C8   C18  N1   108.03  3.000
 N6V  H21  C2   H20  105.95  3.000
 N6V  H21  C2   C3   110.18  3.000
 N6V  H20  C2   C3   108.20  3.000
 N6V  H21  C2   N    111.44  3.000
 N6V  H20  C2   N    108.39  3.000
 N6V  C3   C2   N    112.40  3.000
 N6V  H24  C3   H23  108.23  3.000
 N6V  H24  C3   H22  107.32  3.000
 N6V  H23  C3   H22  107.79  3.000
 N6V  H24  C3   C2   110.49  3.000
 N6V  H23  C3   C2   110.54  3.000
 N6V  H22  C3   C2   112.32  3.000
 N6V  H25  C9   C10  121.17  3.000
 N6V  H25  C9   C8   120.16  3.000
 N6V  C10  C9   C8   118.66  3.000
 N6V  H26  N2   C11  118.09  3.000
 N6V  H26  N2   C10  115.60  3.000
 N6V  C11  N2   C10  125.20  3.000
 N6V  O1   N4   C12  105.72  3.000
 N6V  N4   O1   C14  109.91  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
 N6V  CONST_01  C9   C8   C18  N1    180.00   0.0  0
 N6V  CONST_02  C7   C8   C18  N1      0.00   0.0  0
 N6V  CONST_03  C16  C17  C18  N1    180.00   0.0  0
 N6V  CONST_04  C8   C7   C6   N1      0.00   0.0  0
 N6V  CONST_05  C9   C8   C7   C6    180.00   0.0  0
 N6V  CONST_06  C18  C8   C7   C6      0.00   0.0  0
 N6V  CONST_07  C8   C18  N1   C6      0.00   0.0  0
 N6V  CONST_08  C17  C18  N1   C6    180.00   0.0  0
 N6V  CONST_09  C10  C9   C8   C7    180.00   0.0  0
 N6V  CONST_10  C17  C18  C8   C7    180.00   0.0  0
 N6V  CONST_11  C18  N1   C6   C7      0.00   0.0  0
 N6V  CONST_12  C16  C10  C9   C8      0.00   0.0  0
 N6V  CONST_13  C16  C17  C18  C8      0.00   0.0  0
 N6V  CONST_14  C18  C8   C9   C10     0.00   0.0  0
 N6V  CONST_15  C18  C17  C16  C10     0.00   0.0  0
 N6V  CONST_16  N4   O1   C14  C13     0.00   0.0  0
 N6V  CONST_17  O1   N4   C12  C13     0.00   0.0  0
 N6V  CONST_18  C9   C10  C16  C17     0.00   0.0  0
 N6V  CONST_19  C9   C8   C18  C17     0.00   0.0  0
 N6V  CONST_20  C14  O1   N4   C12     0.00   0.0  0
 N6V  CONST_21  O1   C14  C13  C12     0.00   0.0  0
 N6V  CONST_22  N4   C12  C13  C14     0.00   0.0  0
 N6V  CONST_23  O1   N4   C12  N3    180.00   0.0  0
 N6V  CONST_24  C14  C13  C12  N3    180.00   0.0  0
 N6V  CONST_25  C8   C18  N1   C5    180.00   0.0  0
 N6V  CONST_26  C17  C18  N1   C5      0.00   0.0  0
 N6V  CONST_27  C7   C6   N1   C5    180.00   0.0  0
 N6V  CONST_28  N2   C10  C9   C8    180.00   0.0  0
 N6V  CONST_29  N4   O1   C14  C15   180.00   0.0  0
 N6V  CONST_30  C12  C13  C14  C15   180.00   0.0  0
 N6V  CONST_31  N2   C10  C16  C17   180.00   0.0  0
 N6V  CONST_32  H12  C17  C18  N1      0.00   0.0  0
 N6V  CONST_33  H7   C7   C6   N1    180.00   0.0  0
 N6V  CONST_34  H25  C9   C8   C7      0.00   0.0  0
 N6V  CONST_35  H6   C6   C7   C8    180.00   0.0  0
 N6V  CONST_36  H19  C16  C17  C18   180.00   0.0  0
 N6V  CONST_37  H8   C13  C12  N4    180.00   0.0  0
 N6V  CONST_38  C11  N3   C12  C13     0.00   0.0  0
 N6V  CONST_39  N4   C12  N3   C11   180.00   0.0  0
 N6V  CONST_42  H1   N3   C12  C13   180.00   0.0  0
 N6V  CONST_44  O    C11  N2   C10     0.00   0.0  0
 N6V  CONST_45  C12  N3   C11  O       0.00   0.0  0
 N6V  CONST_46  C10  N2   C11  N3    180.00   0.0  0
 N6V  CONST_47  N2   C11  N3   C12   180.00   0.0  0
 N6V  Var_01    C18  N1   C5   C4     83.05  30.0  2
 N6V  Var_02    H9   C15  C14  C13   122.64  30.0  2
 N6V  Var_03    N    C4   C5   N1   -173.53  30.0  3
 N6V  Var_04    C3   C2   N    C4     77.45  30.0  3
 N6V  Var_05    C    C1   N    C4   -155.63  30.0  3
 N6V  Var_06    C2   N    C4   C5   -145.00  30.0  2
 N6V  Var_07    H22  C3   C2   N     -59.93  30.0  3
 N6V  Var_08    H14  C    C1   N     -62.14  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
 N6V  plan-1  N3   0.020
 N6V  plan-1  C13  0.020
 N6V  plan-1  C15  0.020
 N6V  plan-1  C12  0.020
 N6V  plan-1  C14  0.020
 N6V  plan-1  N4   0.020
 N6V  plan-1  O1   0.020
 N6V  plan-1  H8   0.020
 N6V  plan-2  N1   0.020
 N6V  plan-2  C5   0.020
 N6V  plan-2  C6   0.020
 N6V  plan-2  C7   0.020
 N6V  plan-2  C8   0.020
 N6V  plan-2  C10  0.020
 N6V  plan-2  C17  0.020
 N6V  plan-2  C16  0.020
 N6V  plan-2  C18  0.020
 N6V  plan-2  C9   0.020
 N6V  plan-2  N2   0.020
 N6V  plan-2  H6   0.020
 N6V  plan-2  H7   0.020
 N6V  plan-2  H12  0.020
 N6V  plan-2  H19  0.020
 N6V  plan-2  H25  0.020
 N6V  plan-3  N3   0.020
 N6V  plan-3  C10  0.020
 N6V  plan-3  O    0.020
 N6V  plan-3  C11  0.020
 N6V  plan-3  C12  0.020
 N6V  plan-3  N2   0.020
 N6V  plan-3  H1   0.020
 N6V  plan-3  H26  0.020

