# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Apr 10 23:52:10 2020
#   Inital geometry file: a 126 line input string
#   Ligand name: 1-(5-azanyl-4~{H}-1,2,4-triazol-3-yl)-~{N}-[2-(4-bromophenyl)ethyl]-~{N}-(2-methylpropyl)piperidin-4-amine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(C)CN(CCc1ccc(Br)cc1)C2CCN(CC2)c3[nH]c(N)nn3
#
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
 95K  95K  1-(5-azanyl-4~{H}-1,2,4-triazol-3-yl)-~{N}-[2-(4-bromophenyl)ethyl]-~{N}-(2-methylpropyl)piperidin-4-amine  ligand  55  26  .  2021-08-06  2021-08-06  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_95K
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
 95K  BR7  BR  BR    0  -0.056  -6.5355   1.5681  -0.2228
 95K  C2   C   CR6   0  -0.127  -4.9860   0.5357   0.1059
 95K  C3   C   CR16  0  -0.213  -4.7596  -0.6124  -0.6387
 95K  C4   C   CR16  0  -0.304  -3.6210  -1.3642  -0.3858
 95K  C5   C   CR6   0   0.139  -2.7075  -0.9922   0.5975
 95K  C6   C   CR16  0  -0.306  -2.9634   0.1662   1.3258
 95K  C1   C   CR16  0  -0.212  -4.0955   0.9345   1.0908
 95K  C8   C   CH2   0  -0.515  -1.4564  -1.7889   0.8256
 95K  C9   C   CH2   0  -0.288  -0.3185  -1.3246  -0.0889
 95K  N10  N   NT    0  -0.414   0.8547  -2.1616   0.0640
 95K  C23  C   CH2   0  -0.268   0.7901  -3.3794  -0.7232
 95K  C24  C   CH1   0  -0.244   1.4736  -4.5805  -0.0692
 95K  C26  C   CH3   0  -0.648   0.8268  -4.9292   1.2648
 95K  C25  C   CH3   0  -0.655   1.4501  -5.7664  -1.0277
 95K  C11  C   CH1   0  -0.095   2.1330  -1.4757  -0.0324
 95K  C16  C   CH2   0  -0.446   2.3373  -0.6410  -1.2990
 95K  C15  C   CH2   0  -0.292   3.7147   0.0020  -1.3167
 95K  N14  N   NT    0  -0.511   3.9201   0.8004  -0.1172
 95K  C13  C   CH2   0  -0.312   3.7680   0.0451   1.1222
 95K  C12  C   CH2   0  -0.431   2.3981  -0.6088   1.1927
 95K  C17  C   CR5   0   0.693   4.9501   1.7010  -0.1853
 95K  N21  N   NR15  0  -0.701   5.2942   2.5275   0.8464
 95K  C20  C   CR5   0   0.570   6.2872   3.3153   0.3510
 95K  N22  N   NH2   0  -0.848   6.9488   4.2373   1.1190
 95K  N19  N   N     0  -0.384   6.5349   3.0003  -0.8829
 95K  N18  N   N     0  -0.400   5.6961   1.9573  -1.2184
 95K  H1   H   HCR6  0   0.277  -5.4548  -0.9295  -1.4046
 95K  H2   H   HCR6  0   0.257  -3.4504  -2.2634  -0.9660
 95K  H3   H   HCR6  0   0.258  -2.2711   0.4801   2.0982
 95K  H4   H   HCR6  0   0.277  -4.2696   1.8281   1.6752
 95K  H5   H   HCH2  0   0.244  -1.1277  -1.6949   1.8625
 95K  H6   H   HCH2  0   0.244  -1.6567  -2.8494   0.6511
 95K  H7   H   HCH2  0   0.213  -0.6768  -1.2921  -1.1298
 95K  H8   H   HCH2  0   0.239  -0.0729  -0.2927   0.1715
 95K  H10  H   HCH2  0   0.221  -0.2624  -3.6380  -0.8761
 95K  H11  H   HCH2  0   0.207   1.2038  -3.2321  -1.7344
 95K  H12  H   HCH1  0   0.216   2.5236  -4.3279   0.1183
 95K  H13  H   HCH3  0   0.205  -0.2194  -5.2171   1.1285
 95K  H14  H   HCH3  0   0.220   1.3390  -5.7648   1.7455
 95K  H15  H   HCH3  0   0.231   0.8511  -4.0786   1.9448
 95K  H16  H   HCH3  0   0.223   1.9405  -5.5245  -1.9728
 95K  H17  H   HCH3  0   0.227   1.9605  -6.6317  -0.6024
 95K  H18  H   HCH3  0   0.213   0.4248  -6.0683  -1.2554
 95K  H19  H   HCH1  0   0.227   2.9036  -2.2570  -0.0332
 95K  H20  H   HCH2  0   0.239   2.2368  -1.2639  -2.1916
 95K  H21  H   HCH2  0   0.224   1.5766   0.1431  -1.3650
 95K  H22  H   HCH2  0   0.215   4.4891  -0.7746  -1.4034
 95K  H23  H   HCH2  0   0.254   3.8137   0.6488  -2.1873
 95K  H24  H   HCH2  0   0.225   4.5521  -0.7218   1.2037
 95K  H25  H   HCH2  0   0.247   3.8798   0.7097   1.9789
 95K  H26  H   HCH2  0   0.225   1.6380   0.1726   1.2854
 95K  H27  H   HCH2  0   0.242   2.3449  -1.2218   2.0946
 95K  H28  H   HNR5  0   0.424   4.8937   2.5755   1.7694
 95K  H29  H   HNH2  0   0.391   6.3560   4.7807   1.7291
 95K  H30  H   HNH2  0   0.388   7.5389   4.8423   0.5680

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
 95K  N22  C20  single    1.370  0.020  1.370
 95K  C20  N21  aromatic  1.361  0.020  1.361
 95K  C20  N19  aromatic  1.297  0.020  1.297
 95K  N21  C17  aromatic  1.366  0.020  1.366
 95K  N19  N18  aromatic  1.380  0.020  1.380
 95K  C17  N18  aromatic  1.300  0.020  1.300
 95K  C17  N14  single    1.370  0.020  1.370
 95K  C15  N14  single    1.455  0.020  1.455
 95K  C15  C16  single    1.520  0.020  1.520
 95K  N14  C13  single    1.459  0.020  1.459
 95K  C3   C4   aromatic  1.388  0.020  1.388
 95K  C3   C2   aromatic  1.387  0.020  1.387
 95K  C4   C5   aromatic  1.393  0.020  1.393
 95K  C16  C11  single    1.531  0.020  1.531
 95K  BR7  C2   single    1.891  0.020  1.891
 95K  C2   C1   aromatic  1.386  0.020  1.386
 95K  C13  C12  single    1.520  0.020  1.520
 95K  C5   C8   single    1.501  0.020  1.501
 95K  C5   C6   aromatic  1.392  0.020  1.392
 95K  C8   C9   single    1.532  0.020  1.532
 95K  C11  C12  single    1.524  0.020  1.524
 95K  C11  N10  single    1.454  0.020  1.454
 95K  C1   C6   aromatic  1.388  0.020  1.388
 95K  C9   N10  single    1.449  0.020  1.449
 95K  N10  C23  single    1.452  0.020  1.452
 95K  C23  C24  single    1.529  0.020  1.529
 95K  C24  C25  single    1.525  0.020  1.525
 95K  C24  C26  single    1.523  0.020  1.523
 95K  C3   H1   single    0.930  0.020  1.080
 95K  C4   H2   single    0.930  0.020  1.080
 95K  C6   H3   single    0.930  0.020  1.080
 95K  C1   H4   single    0.930  0.020  1.080
 95K  C8   H5   single    0.970  0.020  1.090
 95K  C8   H6   single    0.970  0.020  1.090
 95K  C9   H7   single    0.970  0.020  1.090
 95K  C9   H8   single    0.970  0.020  1.090
 95K  C23  H10  single    0.970  0.020  1.090
 95K  C23  H11  single    0.970  0.020  1.090
 95K  C24  H12  single    0.970  0.020  1.090
 95K  C26  H13  single    0.970  0.020  1.090
 95K  C26  H14  single    0.970  0.020  1.090
 95K  C26  H15  single    0.970  0.020  1.090
 95K  C25  H16  single    0.970  0.020  1.090
 95K  C25  H17  single    0.970  0.020  1.090
 95K  C25  H18  single    0.970  0.020  1.090
 95K  C11  H19  single    0.970  0.020  1.090
 95K  C16  H20  single    0.970  0.020  1.090
 95K  C16  H21  single    0.970  0.020  1.090
 95K  C15  H22  single    0.970  0.020  1.090
 95K  C15  H23  single    0.970  0.020  1.090
 95K  C13  H24  single    0.970  0.020  1.090
 95K  C13  H25  single    0.970  0.020  1.090
 95K  C12  H26  single    0.970  0.020  1.090
 95K  C12  H27  single    0.970  0.020  1.090
 95K  N21  H28  single    0.860  0.020  1.020
 95K  N22  H29  single    0.890  0.020  1.040
 95K  N22  H30  single    0.890  0.020  1.040

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
 95K  C1   C2   C3   120.97  3.000
 95K  C1   C2   BR7  119.52  3.000
 95K  C3   C2   BR7  119.50  3.000
 95K  H1   C3   C4   119.84  3.000
 95K  H1   C3   C2   121.18  3.000
 95K  C4   C3   C2   118.98  3.000
 95K  H2   C4   C5   119.75  3.000
 95K  H2   C4   C3   118.76  3.000
 95K  C5   C4   C3   121.49  3.000
 95K  C8   C5   C6   121.03  3.000
 95K  C6   C5   C4   118.10  3.000
 95K  C8   C5   C4   120.82  3.000
 95K  H3   C6   C1   118.78  3.000
 95K  H3   C6   C5   119.76  3.000
 95K  C1   C6   C5   121.46  3.000
 95K  H4   C1   C6   119.79  3.000
 95K  H4   C1   C2   121.20  3.000
 95K  C6   C1   C2   119.00  3.000
 95K  H6   C8   H5   106.87  3.000
 95K  H6   C8   C9   109.56  3.000
 95K  H5   C8   C9   108.50  3.000
 95K  H6   C8   C5   109.76  3.000
 95K  H5   C8   C5   110.47  3.000
 95K  C9   C8   C5   111.57  3.000
 95K  H8   C9   H7   105.70  3.000
 95K  H8   C9   N10  109.78  3.000
 95K  H7   C9   N10  112.34  3.000
 95K  H8   C9   C8   108.13  3.000
 95K  H7   C9   C8   109.36  3.000
 95K  N10  C9   C8   111.30  3.000
 95K  C11  N10  C23  113.52  3.000
 95K  C23  N10  C9   113.04  3.000
 95K  C11  N10  C9   115.61  3.000
 95K  H11  C23  H10  105.33  3.000
 95K  H11  C23  C24  109.24  3.000
 95K  H10  C23  C24  107.70  3.000
 95K  H11  C23  N10  111.63  3.000
 95K  H10  C23  N10  108.47  3.000
 95K  C24  C23  N10  114.03  3.000
 95K  H12  C24  C25  107.54  3.000
 95K  H12  C24  C26  108.05  3.000
 95K  C25  C24  C26  111.47  3.000
 95K  H12  C24  C23  108.68  3.000
 95K  C26  C24  C23  111.39  3.000
 95K  C25  C24  C23  109.58  3.000
 95K  H15  C26  H14  108.20  3.000
 95K  H15  C26  H13  107.75  3.000
 95K  H14  C26  H13  107.60  3.000
 95K  H15  C26  C24  111.01  3.000
 95K  H14  C26  C24  111.20  3.000
 95K  H13  C26  C24  110.94  3.000
 95K  H18  C25  H17  107.52  3.000
 95K  H18  C25  H16  107.59  3.000
 95K  H17  C25  H16  107.64  3.000
 95K  H18  C25  C24  111.11  3.000
 95K  H17  C25  C24  111.38  3.000
 95K  H16  C25  C24  111.40  3.000
 95K  H19  C11  C12  106.47  3.000
 95K  H19  C11  C16  107.09  3.000
 95K  C12  C11  C16  109.38  3.000
 95K  H19  C11  N10  106.35  3.000
 95K  C12  C11  N10  111.59  3.000
 95K  C16  C11  N10  115.43  3.000
 95K  H21  C16  H20  107.17  3.000
 95K  H21  C16  C15  109.03  3.000
 95K  H20  C16  C15  108.35  3.000
 95K  H21  C16  C11  110.35  3.000
 95K  H20  C16  C11  110.65  3.000
 95K  C15  C16  C11  111.17  3.000
 95K  H23  C15  H22  106.99  3.000
 95K  H23  C15  N14  108.67  3.000
 95K  H22  C15  N14  110.66  3.000
 95K  H23  C15  C16  110.05  3.000
 95K  H22  C15  C16  109.88  3.000
 95K  N14  C15  C16  110.51  3.000
 95K  C17  N14  C13  117.44  3.000
 95K  C13  N14  C15  113.66  3.000
 95K  C17  N14  C15  115.20  3.000
 95K  H25  C13  H24  107.08  3.000
 95K  H25  C13  C12  108.56  3.000
 95K  H24  C13  C12  109.83  3.000
 95K  H25  C13  N14  109.96  3.000
 95K  H24  C13  N14  110.45  3.000
 95K  C12  C13  N14  110.86  3.000
 95K  H27  C12  H26  107.29  3.000
 95K  H27  C12  C13  108.90  3.000
 95K  H26  C12  C13  108.84  3.000
 95K  H27  C12  C11  109.65  3.000
 95K  H26  C12  C11  110.70  3.000
 95K  C13  C12  C11  111.36  3.000
 95K  N18  C17  N21  109.65  3.000
 95K  N18  C17  N14  126.91  3.000
 95K  N21  C17  N14  123.35  3.000
 95K  H28  N21  C20  126.59  3.000
 95K  H28  N21  C17  128.37  3.000
 95K  C20  N21  C17  105.02  3.000
 95K  N19  C20  N22  127.18  3.000
 95K  N19  C20  N21  110.18  3.000
 95K  N22  C20  N21  122.53  3.000
 95K  H30  N22  H29  110.53  3.000
 95K  H30  N22  C20  112.32  3.000
 95K  H29  N22  C20  114.68  3.000
 95K  N18  N19  C20  107.38  3.000
 95K  N19  N18  C17  107.74  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
 95K  CONST_01  C5   C4   C3   C2      0.00   0.0  0
 95K  CONST_02  C5   C6   C1   C2      0.00   0.0  0
 95K  CONST_03  C6   C5   C4   C3      0.00   0.0  0
 95K  CONST_04  C6   C1   C2   C3      0.00   0.0  0
 95K  CONST_05  C1   C2   C3   C4      0.00   0.0  0
 95K  CONST_06  C1   C6   C5   C4      0.00   0.0  0
 95K  CONST_07  N19  C20  N21  C17     0.00   0.0  0
 95K  CONST_08  C20  N19  N18  C17     0.00   0.0  0
 95K  CONST_09  N18  N19  C20  N21     0.00   0.0  0
 95K  CONST_10  N19  N18  C17  N21     0.00   0.0  0
 95K  CONST_11  N18  C17  N21  C20     0.00   0.0  0
 95K  CONST_12  C20  N21  C17  N14   180.00   0.0  0
 95K  CONST_13  N19  N18  C17  N14   180.00   0.0  0
 95K  CONST_14  C4   C3   C2   BR7   180.00   0.0  0
 95K  CONST_15  C6   C1   C2   BR7   180.00   0.0  0
 95K  CONST_16  C8   C5   C4   C3    180.00   0.0  0
 95K  CONST_17  C8   C5   C6   C1    180.00   0.0  0
 95K  CONST_18  N22  C20  N21  C17   180.00   0.0  0
 95K  CONST_19  N18  N19  C20  N22   180.00   0.0  0
 95K  CONST_20  H2   C4   C3   C2    180.00   0.0  0
 95K  CONST_21  H3   C6   C1   C2    180.00   0.0  0
 95K  CONST_22  H4   C1   C2   C3    180.00   0.0  0
 95K  CONST_23  H1   C3   C4   C5    180.00   0.0  0
 95K  CONST_24  H28  N21  C17  N14     0.00   0.0  0
 95K  CONST_26  H30  N22  C20  N21   180.00   0.0  0
 95K  Var_01    N14  C15  C16  C11   -55.83  30.0  1
 95K  Var_02    N14  C13  C12  C11    54.94  30.0  1
 95K  Var_03    C17  N14  C15  C16  -163.06  30.0  1
 95K  Var_04    N21  C17  N14  C15  -179.57  30.0  2
 95K  Var_05    C12  C13  N14  C15   -56.85  30.0  1
 95K  Var_06    C9   C8   C5   C4     87.01  30.0  2
 95K  Var_07    N10  C9   C8   C5   -175.69  30.0  3
 95K  Var_08    C11  N10  C9   C8   -143.88  30.0  3
 95K  Var_09    C25  C24  C23  N10  -175.20  30.0  3
 95K  Var_10    H16  C25  C24  C23    57.92  30.0  3
 95K  Var_11    H13  C26  C24  C23    62.28  30.0  3

loop_
_chem_comp_chir.comp_id
_chem_comp_chir.id
_chem_comp_chir.atom_id_centre
_chem_comp_chir.atom_id_1
_chem_comp_chir.atom_id_2
_chem_comp_chir.atom_id_3
_chem_comp_chir.volume_sign
 95K  chir_01  C11  C16  C12  N10  negativ

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
 95K  plan-1  N14  0.020
 95K  plan-1  C17  0.020
 95K  plan-1  N21  0.020
 95K  plan-1  C20  0.020
 95K  plan-1  N22  0.020
 95K  plan-1  N19  0.020
 95K  plan-1  N18  0.020
 95K  plan-1  H28  0.020
 95K  plan-2  BR7  0.020
 95K  plan-2  C2   0.020
 95K  plan-2  C3   0.020
 95K  plan-2  C4   0.020
 95K  plan-2  C5   0.020
 95K  plan-2  C6   0.020
 95K  plan-2  C1   0.020
 95K  plan-2  C8   0.020
 95K  plan-2  H1   0.020
 95K  plan-2  H2   0.020
 95K  plan-2  H3   0.020
 95K  plan-2  H4   0.020
 95K  plan-3  C20  0.020
 95K  plan-3  N22  0.020
 95K  plan-3  H29  0.020
 95K  plan-3  H30  0.020

