# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Apr 10 22:17:13 2020
#   Inital geometry file: a 134 line input string
#   Ligand name: 1-(3-azanyl-1~{H}-1,2,4-triazol-5-yl)-~{N}-[2-(4-chlorophenyl)ethyl]-~{N}-(phenylmethyl)piperidin-4-amine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Nc1n[nH]c(n1)N2CCC(CC2)N(CCc3ccc(Cl)cc3)Cc4ccccc4
#
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
 95Q  95Q  1-(3-azanyl-1~{H}-1,2,4-triazol-5-yl)-~{N}-[2-(4-chlorophenyl)ethyl]-~{N}-(phenylmethyl)piperidin-4-amine  ligand  56  29  .  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_95Q
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
 95Q  CL7  CL  CL    0  -0.136  -7.0615  -2.3767   1.4300
 95Q  C2   C   CR6   0  -0.058  -5.7158  -1.6980   0.5691
 95Q  C1   C   CR16  0  -0.196  -5.5676  -0.3212   0.5100
 95Q  C6   C   CR16  0  -0.309  -4.4916   0.2095  -0.1862
 95Q  C5   C   CR6   0   0.143  -3.5649  -0.6110  -0.8247
 95Q  C4   C   CR16  0  -0.316  -3.7399  -1.9898  -0.7438
 95Q  C3   C   CR16  0  -0.196  -4.8092  -2.5417  -0.0528
 95Q  C8   C   CH2   0  -0.536  -2.3797  -0.0188  -1.5299
 95Q  C9   C   CH2   0  -0.274  -1.2153   0.1685  -0.5544
 95Q  N10  N   NT    0  -0.425  -0.0346   0.7403  -1.1790
 95Q  C23  C   CH2   0  -0.431  -0.2375   2.1349  -1.5517
 95Q  C24  C   CR6   0   0.133  -0.7216   3.0637  -0.4557
 95Q  C25  C   CR16  0  -0.310  -2.0162   3.5757  -0.5063
 95Q  C26  C   CR16  0  -0.238  -2.5046   4.4077   0.4931
 95Q  C27  C   CR16  0  -0.273  -1.6982   4.7426   1.5714
 95Q  C28  C   CR16  0  -0.237  -0.4031   4.2437   1.6352
 95Q  C29  C   CR16  0  -0.310   0.0783   3.4135   0.6323
 95Q  C11  C   CH1   0  -0.039   1.2020   0.3883  -0.4791
 95Q  C12  C   CH2   0  -0.450   1.5188  -1.0958  -0.6830
 95Q  C13  C   CH2   0  -0.295   2.7718  -1.5129   0.0637
 95Q  N14  N   NT    0  -0.514   3.9065  -0.6915  -0.3264
 95Q  C15  C   CH2   0  -0.306   3.6874   0.7406  -0.2484
 95Q  C16  C   CH2   0  -0.497   2.4214   1.1569  -0.9813
 95Q  C17  C   CR5   0   0.765   5.1455  -1.1788  -0.0632
 95Q  N18  N   NR15  0  -0.543   6.2662  -0.4486  -0.0198
 95Q  N19  N   N     0  -0.343   7.3431  -1.2509   0.2273
 95Q  C20  C   CR5   0   0.471   6.7846  -2.4327   0.3125
 95Q  N21  N   N     0  -0.564   5.4407  -2.4517   0.1472
 95Q  N22  N   NH2   0  -0.848   7.4979  -3.5914   0.4965
 95Q  H1   H   HCR6  0   0.277  -6.2813   0.3309   0.9952
 95Q  H2   H   HCR6  0   0.254  -4.3772   1.2864  -0.2350
 95Q  H3   H   HCR6  0   0.259  -3.0330  -2.6504  -1.2318
 95Q  H4   H   HCR6  0   0.277  -4.9338  -3.6151  -0.0042
 95Q  H5   H   HCH2  0   0.249  -2.0545  -0.6678  -2.3462
 95Q  H6   H   HCH2  0   0.248  -2.6708   0.9332  -1.9786
 95Q  H7   H   HCH2  0   0.218  -1.5560   0.7613   0.3081
 95Q  H8   H   HCH2  0   0.245  -0.9682  -0.8149  -0.1547
 95Q  H10  H   HCH2  0   0.270   0.6782   2.5229  -1.9969
 95Q  H11  H   HCH2  0   0.258  -0.9720   2.1598  -2.3611
 95Q  H12  H   HCR6  0   0.247  -2.6549   3.3250  -1.3459
 95Q  H13  H   HCR6  0   0.254  -3.5146   4.7916   0.4273
 95Q  H14  H   HCR6  0   0.254  -2.0727   5.3893   2.3544
 95Q  H15  H   HCR6  0   0.254   0.2383   4.5060   2.4670
 95Q  H16  H   HCR6  0   0.247   1.0943   3.0477   0.7063
 95Q  H17  H   HCH1  0   0.197   1.1093   0.5735   0.6070
 95Q  H18  H   HCH2  0   0.248   0.7077  -1.7375  -0.3369
 95Q  H19  H   HCH2  0   0.229   1.6431  -1.2823  -1.7534
 95Q  H20  H   HCH2  0   0.223   2.6012  -1.4393   1.1466
 95Q  H21  H   HCH2  0   0.264   3.0002  -2.5536  -0.1554
 95Q  H22  H   HCH2  0   0.234   3.6334   1.0709   0.7979
 95Q  H23  H   HCH2  0   0.253   4.5231   1.2658  -0.7118
 95Q  H24  H   HCH2  0   0.245   2.5430   0.9861  -2.0553
 95Q  H25  H   HCH2  0   0.253   2.3217   2.2332  -0.8381
 95Q  H26  H   HNR5  0   0.417   6.3921   0.5459  -0.0980
 95Q  H27  H   HNH2  0   0.379   6.9771  -4.3152   0.9662
 95Q  H28  H   HNH2  0   0.378   8.4006  -3.4547   0.9241

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
 95Q  N22  C20  single    1.373  0.020  1.373
 95Q  C20  N21  aromatic  1.354  0.020  1.354
 95Q  C20  N19  aromatic  1.310  0.020  1.310
 95Q  N21  C17  aromatic  1.323  0.020  1.323
 95Q  N19  N18  aromatic  1.365  0.020  1.365
 95Q  C17  N18  aromatic  1.338  0.020  1.338
 95Q  C17  N14  single    1.357  0.020  1.357
 95Q  C13  N14  single    1.454  0.020  1.454
 95Q  C13  C12  single    1.517  0.020  1.517
 95Q  N14  C15  single    1.451  0.020  1.451
 95Q  C3   C4   aromatic  1.388  0.020  1.388
 95Q  C3   C2   aromatic  1.386  0.020  1.386
 95Q  C12  C11  single    1.531  0.020  1.531
 95Q  C4   C5   aromatic  1.392  0.020  1.392
 95Q  CL7  C2   single    1.736  0.020  1.736
 95Q  C2   C1   aromatic  1.386  0.020  1.386
 95Q  C15  C16  single    1.521  0.020  1.521
 95Q  C5   C8   single    1.501  0.020  1.501
 95Q  C5   C6   aromatic  1.393  0.020  1.393
 95Q  C11  C16  single    1.526  0.020  1.526
 95Q  C11  N10  single    1.464  0.020  1.464
 95Q  C8   C9   single    1.530  0.020  1.530
 95Q  C1   C6   aromatic  1.387  0.020  1.387
 95Q  C9   N10  single    1.453  0.020  1.453
 95Q  N10  C23  single    1.458  0.020  1.458
 95Q  C23  C24  single    1.516  0.020  1.516
 95Q  C24  C29  aromatic  1.395  0.020  1.395
 95Q  C24  C25  aromatic  1.393  0.020  1.393
 95Q  C29  C28  aromatic  1.388  0.020  1.388
 95Q  C25  C26  aromatic  1.389  0.020  1.389
 95Q  C28  C27  aromatic  1.389  0.020  1.389
 95Q  C26  C27  aromatic  1.388  0.020  1.388
 95Q  C1   H1   single    0.930  0.020  1.080
 95Q  C6   H2   single    0.930  0.020  1.080
 95Q  C4   H3   single    0.930  0.020  1.080
 95Q  C3   H4   single    0.930  0.020  1.080
 95Q  C8   H5   single    0.970  0.020  1.090
 95Q  C8   H6   single    0.970  0.020  1.090
 95Q  C9   H7   single    0.970  0.020  1.090
 95Q  C9   H8   single    0.970  0.020  1.090
 95Q  C23  H10  single    0.970  0.020  1.090
 95Q  C23  H11  single    0.970  0.020  1.090
 95Q  C25  H12  single    0.930  0.020  1.080
 95Q  C26  H13  single    0.930  0.020  1.080
 95Q  C27  H14  single    0.930  0.020  1.080
 95Q  C28  H15  single    0.930  0.020  1.080
 95Q  C29  H16  single    0.930  0.020  1.080
 95Q  C11  H17  single    0.970  0.020  1.090
 95Q  C12  H18  single    0.970  0.020  1.090
 95Q  C12  H19  single    0.970  0.020  1.090
 95Q  C13  H20  single    0.970  0.020  1.090
 95Q  C13  H21  single    0.970  0.020  1.090
 95Q  C15  H22  single    0.970  0.020  1.090
 95Q  C15  H23  single    0.970  0.020  1.090
 95Q  C16  H24  single    0.970  0.020  1.090
 95Q  C16  H25  single    0.970  0.020  1.090
 95Q  N18  H26  single    0.860  0.020  1.020
 95Q  N22  H27  single    0.890  0.020  1.040
 95Q  N22  H28  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
 95Q  C3   C2   C1   121.04  3.000
 95Q  C1   C2   CL7  119.50  3.000
 95Q  C3   C2   CL7  119.45  3.000
 95Q  H1   C1   C6   120.42  3.000
 95Q  H1   C1   C2   120.61  3.000
 95Q  C6   C1   C2   118.97  3.000
 95Q  H2   C6   C5   119.63  3.000
 95Q  H2   C6   C1   118.98  3.000
 95Q  C5   C6   C1   121.39  3.000
 95Q  C8   C5   C4   121.16  3.000
 95Q  C8   C5   C6   120.56  3.000
 95Q  C4   C5   C6   118.23  3.000
 95Q  H3   C4   C3   118.98  3.000
 95Q  H3   C4   C5   119.70  3.000
 95Q  C3   C4   C5   121.31  3.000
 95Q  H4   C3   C4   120.39  3.000
 95Q  H4   C3   C2   120.57  3.000
 95Q  C4   C3   C2   119.04  3.000
 95Q  H6   C8   H5   106.88  3.000
 95Q  H6   C8   C9   110.98  3.000
 95Q  H5   C8   C9   108.82  3.000
 95Q  H6   C8   C5   109.06  3.000
 95Q  H5   C8   C5   110.59  3.000
 95Q  C9   C8   C5   110.46  3.000
 95Q  H8   C9   H7   105.59  3.000
 95Q  H8   C9   N10  109.18  3.000
 95Q  H7   C9   N10  112.11  3.000
 95Q  H8   C9   C8   107.21  3.000
 95Q  H7   C9   C8   109.26  3.000
 95Q  N10  C9   C8   113.10  3.000
 95Q  C11  N10  C23  118.03  3.000
 95Q  C23  N10  C9   111.92  3.000
 95Q  C11  N10  C9   112.73  3.000
 95Q  H11  C23  H10  104.71  3.000
 95Q  H11  C23  C24  107.87  3.000
 95Q  H10  C23  C24  110.22  3.000
 95Q  H11  C23  N10  107.74  3.000
 95Q  H10  C23  N10  109.15  3.000
 95Q  C24  C23  N10  116.47  3.000
 95Q  C29  C24  C25  117.97  3.000
 95Q  C25  C24  C23  119.71  3.000
 95Q  C29  C24  C23  122.31  3.000
 95Q  H12  C25  C26  119.24  3.000
 95Q  H12  C25  C24  119.38  3.000
 95Q  C26  C25  C24  121.38  3.000
 95Q  H13  C26  C27  120.26  3.000
 95Q  H13  C26  C25  119.78  3.000
 95Q  C27  C26  C25  119.96  3.000
 95Q  H14  C27  C28  120.26  3.000
 95Q  H14  C27  C26  120.35  3.000
 95Q  C28  C27  C26  119.39  3.000
 95Q  H15  C28  C29  119.64  3.000
 95Q  H15  C28  C27  120.03  3.000
 95Q  C29  C28  C27  120.33  3.000
 95Q  H16  C29  C28  118.58  3.000
 95Q  H16  C29  C24  120.45  3.000
 95Q  C28  C29  C24  120.97  3.000
 95Q  H17  C11  C16  107.81  3.000
 95Q  H17  C11  C12  108.09  3.000
 95Q  C16  C11  C12  106.20  3.000
 95Q  H17  C11  N10  111.01  3.000
 95Q  C16  C11  N10  113.36  3.000
 95Q  C12  C11  N10  110.13  3.000
 95Q  H19  C12  H18  107.14  3.000
 95Q  H19  C12  C13  109.94  3.000
 95Q  H18  C12  C13  107.24  3.000
 95Q  H19  C12  C11  108.61  3.000
 95Q  H18  C12  C11  111.98  3.000
 95Q  C13  C12  C11  111.83  3.000
 95Q  H21  C13  H20  107.18  3.000
 95Q  H21  C13  N14  108.82  3.000
 95Q  H20  C13  N14  110.35  3.000
 95Q  H21  C13  C12  109.72  3.000
 95Q  H20  C13  C12  109.78  3.000
 95Q  N14  C13  C12  110.92  3.000
 95Q  C17  N14  C15  118.81  3.000
 95Q  C15  N14  C13  115.17  3.000
 95Q  C17  N14  C13  117.23  3.000
 95Q  H23  C15  H22  107.31  3.000
 95Q  H23  C15  C16  107.54  3.000
 95Q  H22  C15  C16  109.62  3.000
 95Q  H23  C15  N14  109.68  3.000
 95Q  H22  C15  N14  110.82  3.000
 95Q  C16  C15  N14  111.72  3.000
 95Q  H25  C16  H24  107.05  3.000
 95Q  H25  C16  C15  106.44  3.000
 95Q  H24  C16  C15  109.74  3.000
 95Q  H25  C16  C11  112.39  3.000
 95Q  H24  C16  C11  109.45  3.000
 95Q  C15  C16  C11  111.63  3.000
 95Q  N21  C17  N18  109.44  3.000
 95Q  N18  C17  N14  125.10  3.000
 95Q  N21  C17  N14  125.43  3.000
 95Q  H26  N18  N19  119.77  3.000
 95Q  H26  N18  C17  129.94  3.000
 95Q  N19  N18  C17  110.23  3.000
 95Q  C20  N19  N18  101.86  3.000
 95Q  N22  C20  N21  121.34  3.000
 95Q  N21  C20  N19  115.33  3.000
 95Q  N22  C20  N19  123.27  3.000
 95Q  C20  N21  C17  103.13  3.000
 95Q  H28  N22  H27  111.25  3.000
 95Q  H28  N22  C20  114.05  3.000
 95Q  H27  N22  C20  113.58  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
 95Q  CONST_01  C5   C4   C3   C2      0.00   0.0  0
 95Q  CONST_02  C5   C6   C1   C2      0.00   0.0  0
 95Q  CONST_03  C4   C3   C2   C1      0.00   0.0  0
 95Q  CONST_04  C4   C5   C6   C1      0.00   0.0  0
 95Q  CONST_05  C3   C4   C5   C6      0.00   0.0  0
 95Q  CONST_06  C3   C2   C1   C6      0.00   0.0  0
 95Q  CONST_07  C27  C28  C29  C24     0.00   0.0  0
 95Q  CONST_08  C27  C26  C25  C24     0.00   0.0  0
 95Q  CONST_09  C28  C29  C24  C25     0.00   0.0  0
 95Q  CONST_10  C28  C27  C26  C25     0.00   0.0  0
 95Q  CONST_11  C29  C24  C25  C26     0.00   0.0  0
 95Q  CONST_12  C29  C28  C27  C26     0.00   0.0  0
 95Q  CONST_13  N19  C20  N21  C17     0.00   0.0  0
 95Q  CONST_14  C20  N19  N18  C17     0.00   0.0  0
 95Q  CONST_15  N21  C20  N19  N18     0.00   0.0  0
 95Q  CONST_16  C20  N21  C17  N18     0.00   0.0  0
 95Q  CONST_17  N21  C17  N18  N19     0.00   0.0  0
 95Q  CONST_18  C20  N21  C17  N14   180.00   0.0  0
 95Q  CONST_19  N19  N18  C17  N14   180.00   0.0  0
 95Q  CONST_20  C4   C3   C2   CL7   180.00   0.0  0
 95Q  CONST_21  C6   C1   C2   CL7   180.00   0.0  0
 95Q  CONST_22  C8   C5   C6   C1    180.00   0.0  0
 95Q  CONST_23  C8   C5   C4   C3    180.00   0.0  0
 95Q  CONST_24  C28  C29  C24  C23   180.00   0.0  0
 95Q  CONST_25  C26  C25  C24  C23   180.00   0.0  0
 95Q  CONST_26  N22  C20  N21  C17   180.00   0.0  0
 95Q  CONST_27  N22  C20  N19  N18   180.00   0.0  0
 95Q  CONST_28  H3   C4   C3   C2    180.00   0.0  0
 95Q  CONST_29  H2   C6   C1   C2    180.00   0.0  0
 95Q  CONST_30  H4   C3   C2   C1    180.00   0.0  0
 95Q  CONST_31  H1   C1   C6   C5    180.00   0.0  0
 95Q  CONST_32  H15  C28  C29  C24   180.00   0.0  0
 95Q  CONST_33  H13  C26  C25  C24   180.00   0.0  0
 95Q  CONST_34  H16  C29  C24  C25   180.00   0.0  0
 95Q  CONST_35  H14  C27  C26  C25   180.00   0.0  0
 95Q  CONST_36  H12  C25  C26  C27   180.00   0.0  0
 95Q  CONST_37  H26  N18  C17  N14     0.00   0.0  0
 95Q  Var_01    N14  C13  C12  C11   -56.13  30.0  1
 95Q  Var_02    N14  C15  C16  C11    55.02  30.0  1
 95Q  Var_03    C17  N14  C13  C12  -160.90  30.0  1
 95Q  Var_04    N21  C17  N14  C13    20.82  30.0  3
 95Q  Var_05    C16  C15  N14  C13   -51.54  30.0  1
 95Q  Var_06    C9   C8   C5   C6     87.46  30.0  2
 95Q  Var_07    C29  C24  C23  N10    68.48  30.0  2
 95Q  Var_08    C11  N10  C23  C24   -79.94  30.0  1
 95Q  Var_09    N10  C9   C8   C5   -179.99  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
 95Q  chir_01  C11  C12  C16  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
 95Q  plan-1  N14  0.020
 95Q  plan-1  C17  0.020
 95Q  plan-1  N18  0.020
 95Q  plan-1  N19  0.020
 95Q  plan-1  C20  0.020
 95Q  plan-1  N21  0.020
 95Q  plan-1  N22  0.020
 95Q  plan-1  H26  0.020
 95Q  plan-2  CL7  0.020
 95Q  plan-2  C2   0.020
 95Q  plan-2  C1   0.020
 95Q  plan-2  C6   0.020
 95Q  plan-2  C5   0.020
 95Q  plan-2  C4   0.020
 95Q  plan-2  C3   0.020
 95Q  plan-2  C8   0.020
 95Q  plan-2  H1   0.020
 95Q  plan-2  H2   0.020
 95Q  plan-2  H3   0.020
 95Q  plan-2  H4   0.020
 95Q  plan-3  C23  0.020
 95Q  plan-3  C24  0.020
 95Q  plan-3  C25  0.020
 95Q  plan-3  C26  0.020
 95Q  plan-3  C27  0.020
 95Q  plan-3  C28  0.020
 95Q  plan-3  C29  0.020
 95Q  plan-3  H12  0.020
 95Q  plan-3  H13  0.020
 95Q  plan-3  H14  0.020
 95Q  plan-3  H15  0.020
 95Q  plan-3  H16  0.020
 95Q  plan-4  C20  0.020
 95Q  plan-4  N22  0.020
 95Q  plan-4  H27  0.020
 95Q  plan-4  H28  0.020

