# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Apr 10 19:09:05 2020
#   Inital geometry file: a 108 line input string
#   Ligand name: 1-(3-azanyl-1~{H}-1,2,4-triazol-5-yl)-~{N}-[2-(4-bromophenyl)ethyl]-~{N}-methyl-piperidin-4-amine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CN(CCc1ccc(Br)cc1)C2CCN(CC2)c3[nH]nc(N)n3
#
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
 95N  95N  1-(3-azanyl-1~{H}-1,2,4-triazol-5-yl)-~{N}-[2-(4-bromophenyl)ethyl]-~{N}-methyl-piperidin-4-amine  ligand  46  23  .  2022-03-11  2022-03-11
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_95N
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
 95N  BR7  BR  BR    0  -0.055  -6.9094   1.0886  -0.3133
 95N  C2   C   CR6   0  -0.126  -5.2785   0.2176   0.0816
 95N  C1   C   CR16  0  -0.213  -4.9920  -1.0005  -0.5169
 95N  C6   C   CR16  0  -0.301  -3.7936  -1.6320  -0.2167
 95N  C5   C   CR6   0   0.133  -2.8777  -1.0700   0.6696
 95N  C4   C   CR16  0  -0.306  -3.1941   0.1543   1.2510
 95N  C3   C   CR16  0  -0.212  -4.3876   0.8041   0.9673
 95N  C8   C   CH2   0  -0.523  -1.5629  -1.7404   0.9443
 95N  C9   C   CH2   0  -0.277  -0.5236  -1.3698  -0.1165
 95N  N10  N   NT    0  -0.426   0.7590  -2.0159   0.1184
 95N  C23  C   CH3   0  -0.544   0.7428  -3.3628  -0.4183
 95N  C11  C   CH1   0  -0.042   1.8829  -1.1973  -0.3352
 95N  C12  C   CH2   0  -0.477   3.1958  -1.9726  -0.3979
 95N  C13  C   CH2   0  -0.291   4.3448  -1.0786  -0.8315
 95N  N14  N   NT    0  -0.515   4.4673   0.0843   0.0325
 95N  C15  C   CH2   0  -0.314   3.2530   0.8663   0.1821
 95N  C16  C   CH2   0  -0.441   2.0927  -0.0154   0.6117
 95N  C17  C   CR5   0   0.764   5.6700   0.7103   0.0758
 95N  N18  N   NR15  0  -0.544   5.8757   1.9502   0.5356
 95N  N19  N   N     0  -0.343   7.2055   2.2577   0.4863
 95N  C20  C   CR5   0   0.471   7.7170   1.1604  -0.0121
 95N  N21  N   N     0  -0.565   6.8265   0.1781  -0.2871
 95N  N22  N   NH2   0  -0.849   9.0651   0.9735  -0.1954
 95N  H1   H   HCR6  0   0.277  -5.6855  -1.4619  -1.2071
 95N  H2   H   HCR6  0   0.259  -3.5742  -2.5854  -0.6828
 95N  H3   H   HCR6  0   0.259  -2.5024   0.6161   1.9455
 95N  H4   H   HCR6  0   0.277  -4.6088   1.7534   1.4365
 95N  H5   H   HCH2  0   0.247  -1.1829  -1.4428   1.9240
 95N  H6   H   HCH2  0   0.247  -1.7036  -2.8234   0.9744
 95N  H7   H   HCH2  0   0.214  -0.9146  -1.6084  -1.1190
 95N  H8   H   HCH2  0   0.241  -0.4008  -0.2865  -0.0976
 95N  H10  H   HCH3  0   0.198   0.7495  -3.3982  -1.5186
 95N  H11  H   HCH3  0   0.241   1.5865  -3.9478  -0.0553
 95N  H12  H   HCH3  0   0.239  -0.1581  -3.8768  -0.0833
 95N  H13  H   HCH1  0   0.193   1.6889  -0.8035  -1.3515
 95N  H14  H   HCH2  0   0.231   3.4169  -2.4076   0.5819
 95N  H15  H   HCH2  0   0.254   3.1388  -2.7928  -1.1149
 95N  H16  H   HCH2  0   0.265   5.2758  -1.6400  -0.7977
 95N  H17  H   HCH2  0   0.223   4.1943  -0.7642  -1.8734
 95N  H18  H   HCH2  0   0.252   3.3958   1.6299   0.9464
 95N  H19  H   HCH2  0   0.233   3.0047   1.3821  -0.7551
 95N  H20  H   HCH2  0   0.246   1.2062   0.6184   0.6670
 95N  H21  H   HCH2  0   0.229   2.2775  -0.4026   1.6175
 95N  H22  H   HNR5  0   0.417   5.2174   2.6323   0.8709
 95N  H23  H   HNH2  0   0.379   9.2835   0.3093  -0.9213
 95N  H24  H   HNH2  0   0.378   9.5875   1.8277  -0.3128

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
 95N  N22  C20  single    1.373  0.020  1.373
 95N  C20  N21  aromatic  1.354  0.020  1.354
 95N  C20  N19  aromatic  1.309  0.020  1.309
 95N  N21  C17  aromatic  1.324  0.020  1.324
 95N  N19  N18  aromatic  1.366  0.020  1.366
 95N  C17  N18  aromatic  1.338  0.020  1.338
 95N  C17  N14  single    1.357  0.020  1.357
 95N  C15  N14  single    1.452  0.020  1.452
 95N  C15  C16  single    1.519  0.020  1.519
 95N  N14  C13  single    1.454  0.020  1.454
 95N  C1   C6   aromatic  1.387  0.020  1.387
 95N  C1   C2   aromatic  1.387  0.020  1.387
 95N  C16  C11  single    1.529  0.020  1.529
 95N  C6   C5   aromatic  1.393  0.020  1.393
 95N  BR7  C2   single    1.891  0.020  1.891
 95N  C2   C3   aromatic  1.386  0.020  1.386
 95N  C13  C12  single    1.519  0.020  1.519
 95N  C5   C8   single    1.501  0.020  1.501
 95N  C5   C4   aromatic  1.392  0.020  1.392
 95N  C11  C12  single    1.526  0.020  1.526
 95N  C11  N10  single    1.463  0.020  1.463
 95N  C8   C9   single    1.531  0.020  1.531
 95N  C3   C4   aromatic  1.388  0.020  1.388
 95N  C9   N10  single    1.455  0.020  1.455
 95N  N10  C23  single    1.450  0.020  1.450
 95N  C1   H1   single    0.930  0.020  1.080
 95N  C6   H2   single    0.930  0.020  1.080
 95N  C4   H3   single    0.930  0.020  1.080
 95N  C3   H4   single    0.930  0.020  1.080
 95N  C8   H5   single    0.970  0.020  1.090
 95N  C8   H6   single    0.970  0.020  1.090
 95N  C9   H7   single    0.970  0.020  1.090
 95N  C9   H8   single    0.970  0.020  1.090
 95N  C23  H10  single    0.970  0.020  1.090
 95N  C23  H11  single    0.970  0.020  1.090
 95N  C23  H12  single    0.970  0.020  1.090
 95N  C11  H13  single    0.970  0.020  1.090
 95N  C12  H14  single    0.970  0.020  1.090
 95N  C12  H15  single    0.970  0.020  1.090
 95N  C13  H16  single    0.970  0.020  1.090
 95N  C13  H17  single    0.970  0.020  1.090
 95N  C15  H18  single    0.970  0.020  1.090
 95N  C15  H19  single    0.970  0.020  1.090
 95N  C16  H20  single    0.970  0.020  1.090
 95N  C16  H21  single    0.970  0.020  1.090
 95N  N18  H22  single    0.860  0.020  1.020
 95N  N22  H23  single    0.890  0.020  1.040
 95N  N22  H24  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
 95N  C3   C2   C1   120.96  3.000
 95N  C3   C2   BR7  119.53  3.000
 95N  C1   C2   BR7  119.51  3.000
 95N  H1   C1   C6   119.84  3.000
 95N  H1   C1   C2   121.16  3.000
 95N  C6   C1   C2   119.00  3.000
 95N  H2   C6   C5   119.70  3.000
 95N  H2   C6   C1   118.84  3.000
 95N  C5   C6   C1   121.46  3.000
 95N  C8   C5   C4   121.03  3.000
 95N  C4   C5   C6   118.12  3.000
 95N  C8   C5   C6   120.80  3.000
 95N  H3   C4   C3   118.71  3.000
 95N  H3   C4   C5   119.84  3.000
 95N  C3   C4   C5   121.45  3.000
 95N  H4   C3   C4   119.86  3.000
 95N  H4   C3   C2   121.13  3.000
 95N  C4   C3   C2   119.01  3.000
 95N  H6   C8   H5   106.88  3.000
 95N  H6   C8   C9   110.28  3.000
 95N  H5   C8   C9   108.63  3.000
 95N  H6   C8   C5   109.57  3.000
 95N  H5   C8   C5   110.31  3.000
 95N  C9   C8   C5   111.08  3.000
 95N  H8   C9   H7   105.71  3.000
 95N  H8   C9   N10  109.82  3.000
 95N  H7   C9   N10  111.31  3.000
 95N  H8   C9   C8   107.76  3.000
 95N  H7   C9   C8   109.70  3.000
 95N  N10  C9   C8   112.27  3.000
 95N  C11  N10  C23  114.44  3.000
 95N  C23  N10  C9   110.05  3.000
 95N  C11  N10  C9   112.25  3.000
 95N  H12  C23  H11  106.54  3.000
 95N  H12  C23  H10  107.28  3.000
 95N  H11  C23  H10  108.13  3.000
 95N  H12  C23  N10  109.48  3.000
 95N  H11  C23  N10  111.53  3.000
 95N  H10  C23  N10  113.56  3.000
 95N  H13  C11  C16  108.52  3.000
 95N  H13  C11  C12  107.08  3.000
 95N  C16  C11  C12  107.47  3.000
 95N  H13  C11  N10  110.43  3.000
 95N  C12  C11  N10  112.92  3.000
 95N  C16  C11  N10  110.24  3.000
 95N  H15  C12  H14  107.46  3.000
 95N  H15  C12  C13  107.12  3.000
 95N  H14  C12  C13  109.67  3.000
 95N  H15  C12  C11  111.35  3.000
 95N  H14  C12  C11  109.81  3.000
 95N  C13  C12  C11  111.31  3.000
 95N  H17  C13  H16  107.12  3.000
 95N  H17  C13  N14  110.25  3.000
 95N  H16  C13  N14  108.80  3.000
 95N  H17  C13  C12  109.60  3.000
 95N  H16  C13  C12  109.56  3.000
 95N  N14  C13  C12  111.40  3.000
 95N  C17  N14  C15  119.32  3.000
 95N  C15  N14  C13  114.93  3.000
 95N  C17  N14  C13  117.57  3.000
 95N  H19  C15  H18  107.40  3.000
 95N  H19  C15  C16  109.95  3.000
 95N  H18  C15  C16  107.96  3.000
 95N  H19  C15  N14  110.74  3.000
 95N  H18  C15  N14  109.88  3.000
 95N  C16  C15  N14  110.81  3.000
 95N  H21  C16  H20  107.24  3.000
 95N  H21  C16  C15  109.67  3.000
 95N  H20  C16  C15  107.32  3.000
 95N  H21  C16  C11  108.60  3.000
 95N  H20  C16  C11  111.65  3.000
 95N  C15  C16  C11  112.22  3.000
 95N  N21  C17  N18  109.42  3.000
 95N  N18  C17  N14  125.08  3.000
 95N  N21  C17  N14  125.47  3.000
 95N  H22  N18  N19  119.79  3.000
 95N  H22  N18  C17  129.97  3.000
 95N  N19  N18  C17  110.23  3.000
 95N  C20  N19  N18  101.86  3.000
 95N  N22  C20  N21  121.32  3.000
 95N  N21  C20  N19  115.36  3.000
 95N  N22  C20  N19  123.26  3.000
 95N  C20  N21  C17  103.13  3.000
 95N  H24  N22  H23  111.24  3.000
 95N  H24  N22  C20  114.13  3.000
 95N  H23  N22  C20  113.48  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
 95N  CONST_01  C5   C6   C1   C2      0.00   0.0  0
 95N  CONST_02  C5   C4   C3   C2      0.00   0.0  0
 95N  CONST_03  C4   C5   C6   C1      0.00   0.0  0
 95N  CONST_04  C4   C3   C2   C1      0.00   0.0  0
 95N  CONST_05  C3   C2   C1   C6      0.00   0.0  0
 95N  CONST_06  C3   C4   C5   C6      0.00   0.0  0
 95N  CONST_07  N19  C20  N21  C17     0.00   0.0  0
 95N  CONST_08  C20  N19  N18  C17     0.00   0.0  0
 95N  CONST_09  N21  C20  N19  N18     0.00   0.0  0
 95N  CONST_10  C20  N21  C17  N18     0.00   0.0  0
 95N  CONST_11  N21  C17  N18  N19     0.00   0.0  0
 95N  CONST_12  C20  N21  C17  N14   180.00   0.0  0
 95N  CONST_13  N19  N18  C17  N14   180.00   0.0  0
 95N  CONST_14  C6   C1   C2   BR7   180.00   0.0  0
 95N  CONST_15  C4   C3   C2   BR7   180.00   0.0  0
 95N  CONST_16  C8   C5   C6   C1    180.00   0.0  0
 95N  CONST_17  C8   C5   C4   C3    180.00   0.0  0
 95N  CONST_18  N22  C20  N21  C17   180.00   0.0  0
 95N  CONST_19  N22  C20  N19  N18   180.00   0.0  0
 95N  CONST_20  H2   C6   C1   C2    180.00   0.0  0
 95N  CONST_21  H3   C4   C3   C2    180.00   0.0  0
 95N  CONST_22  H4   C3   C2   C1    180.00   0.0  0
 95N  CONST_23  H1   C1   C6   C5    180.00   0.0  0
 95N  CONST_24  H22  N18  C17  N14     0.00   0.0  0
 95N  Var_01    N14  C15  C16  C11   -54.72  30.0  1
 95N  Var_02    N14  C13  C12  C11    55.53  30.0  1
 95N  Var_03    C17  N14  C13  C12   157.81  30.0  1
 95N  Var_04    N21  C17  N14  C13   -19.77  30.0  3
 95N  Var_05    C16  C15  N14  C13    52.99  30.0  1
 95N  Var_06    C9   C8   C5   C6     84.20  30.0  2
 95N  Var_07    N10  C9   C8   C5   -179.49  30.0  3
 95N  Var_08    C11  N10  C9   C8   -148.31  30.0  3
 95N  Var_09    H10  C23  N10  C11   -56.38  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
 95N  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
 95N  plan-1  N14  0.020
 95N  plan-1  C17  0.020
 95N  plan-1  N18  0.020
 95N  plan-1  N19  0.020
 95N  plan-1  C20  0.020
 95N  plan-1  N21  0.020
 95N  plan-1  N22  0.020
 95N  plan-1  H22  0.020
 95N  plan-2  BR7  0.020
 95N  plan-2  C2   0.020
 95N  plan-2  C1   0.020
 95N  plan-2  C6   0.020
 95N  plan-2  C5   0.020
 95N  plan-2  C4   0.020
 95N  plan-2  C3   0.020
 95N  plan-2  C8   0.020
 95N  plan-2  H1   0.020
 95N  plan-2  H2   0.020
 95N  plan-2  H3   0.020
 95N  plan-2  H4   0.020
 95N  plan-3  C20  0.020
 95N  plan-3  N22  0.020
 95N  plan-3  H23  0.020
 95N  plan-3  H24  0.020

