# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Apr 28 12:56:49 2020
#   Inital geometry file: a 103 line input string
#   Ligand name: 2-{[4-(diethylamino)piperidin-1-yl]methyl}-4,6-diiodophenol
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCN(CC)C1CCN(CC1)Cc2cc(I)cc(I)c2O
#
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
 P86  P86  2-{[4-(diethylamino)piperidin-1-yl]methyl}-4,6-diiodophenol  ligand  45  21  .  2021-08-19  2021-08-19  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_P86
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
 P86  C01   C  CR6   0  -0.236  -2.4748   0.8425   0.7670
 P86  C1    C  CR6   0  -0.041  -0.2357   0.1430   1.3039
 P86  N1    N  NT    0  -0.504   2.2085  -0.0446   1.3220
 P86  O1    O  OH1   0  -0.627   0.6381  -1.7973   0.2255
 P86  C02   C  CR16  0  -0.208  -2.6282  -0.2290  -0.0976
 P86  C2    C  CH2   0  -0.313   1.0300   0.2999   2.1100
 P86  N2    N  NT    0  -0.426   5.9591  -0.2828  -0.6805
 P86  C03   C  CH2   0  -0.273   3.3888  -0.2672   2.1469
 P86  C3    C  CR16  0  -0.268  -1.2864   1.0319   1.4588
 P86  C4    C  CR6   0  -0.340  -1.5671  -1.1068  -0.2655
 P86  C7    C  CR6   0   0.415  -0.3627  -0.9437   0.4189
 P86  C8    C  CH2   0  -0.479   4.5626  -0.7607   1.3147
 P86  C10   C  CH1   0  -0.033   4.9064   0.2206   0.1943
 P86  C11   C  CH2   0  -0.298   6.4122   0.6638  -1.6942
 P86  C12   C  CH3   0  -0.651   6.5651   0.0067  -3.0574
 P86  C13   C  CH2   0  -0.327   7.0786  -0.9458  -0.0308
 P86  C14   C  CH3   0  -0.680   7.9062  -0.1018   0.9393
 P86  C15   C  CH2   0  -0.444   3.6246   0.4657  -0.6065
 P86  C16   C  CH2   0  -0.289   2.4867   0.9382   0.2793
 P86  I1    I  I     0   0.054  -4.0593   2.2007   1.0239
 P86  I2    I  I     0   0.067  -1.7598  -2.7231  -1.5888
 P86  H02   H  HCR6  0   0.294  -3.5502  -0.3779  -0.6425
 P86  H3    H  HCR6  0   0.280  -1.1657   1.8694   2.1344
 P86  H21C  H  HCH2  0   0.251   1.0912   1.3167   2.5196
 P86  H22C  H  HCH2  0   0.279   0.9922  -0.3831   2.9643
 P86  H031  H  HCH2  0   0.216   3.6705   0.6580   2.6719
 P86  H032  H  HCH2  0   0.254   3.1469  -1.0087   2.9101
 P86  H161  H  HCH2  0   0.257   1.5883   1.0864  -0.3232
 P86  H162  H  HCH2  0   0.224   2.7304   1.9128   0.7291
 P86  H1    H  HOH1  0   0.472   1.4621  -1.3546   0.6072
 P86  H10   H  HCH1  0   0.189   5.1957   1.1759   0.6710
 P86  H111  H  HCH2  0   0.229   5.7039   1.4877  -1.7773
 P86  H112  H  HCH2  0   0.214   7.3631   1.1318  -1.4083
 P86  H131  H  HCH2  0   0.234   6.7213  -1.8403   0.4842
 P86  H132  H  HCH2  0   0.234   7.7342  -1.3185  -0.8227
 P86  H81C  H  HCH2  0   0.249   5.4033  -0.9079   1.9952
 P86  H82C  H  HCH2  0   0.231   4.3204  -1.7381   0.8848
 P86  H151  H  HCH2  0   0.246   3.7736   1.2115  -1.3885
 P86  H152  H  HCH2  0   0.223   3.3374  -0.4664  -1.1022
 P86  H121  H  HCH3  0   0.218   5.6066  -0.3704  -3.4154
 P86  H122  H  HCH3  0   0.216   6.9466   0.7189  -3.7908
 P86  H123  H  HCH3  0   0.219   7.2621  -0.8323  -3.0211
 P86  H141  H  HCH3  0   0.225   8.2805   0.8092   0.4714
 P86  H142  H  HCH3  0   0.221   7.3349   0.1927   1.8209
 P86  H143  H  HCH3  0   0.229   8.7711  -0.6696   1.2856

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
 P86  C01  C02   aromatic  1.385  0.020  1.385
 P86  C01  C3    aromatic  1.388  0.020  1.388
 P86  C01  I1    single    2.103  0.020  2.103
 P86  C1   C2    single    1.509  0.020  1.509
 P86  C1   C3    aromatic  1.385  0.020  1.385
 P86  C1   C7    aromatic  1.407  0.020  1.407
 P86  N1   C2    single    1.459  0.020  1.459
 P86  N1   C03   single    1.457  0.020  1.457
 P86  N1   C16   single    1.460  0.020  1.460
 P86  O1   C7    single    1.330  0.020  1.330
 P86  C02  C4    aromatic  1.387  0.020  1.387
 P86  N2   C10   single    1.458  0.020  1.458
 P86  N2   C11   single    1.459  0.020  1.459
 P86  N2   C13   single    1.454  0.020  1.454
 P86  C03  C8    single    1.521  0.020  1.521
 P86  C4   C7    aromatic  1.395  0.020  1.395
 P86  C4   I2    single    2.098  0.020  2.098
 P86  C8   C10   single    1.528  0.020  1.528
 P86  C10  C15   single    1.531  0.020  1.531
 P86  C11  C12   single    1.521  0.020  1.521
 P86  C13  C14   single    1.529  0.020  1.529
 P86  C15  C16   single    1.517  0.020  1.517
 P86  C02  H02   single    0.930  0.020  1.080
 P86  C3   H3    single    0.930  0.020  1.080
 P86  C2   H21C  single    0.970  0.020  1.090
 P86  C2   H22C  single    0.970  0.020  1.090
 P86  C03  H031  single    0.970  0.020  1.090
 P86  C03  H032  single    0.970  0.020  1.090
 P86  C16  H161  single    0.970  0.020  1.090
 P86  C16  H162  single    0.970  0.020  1.090
 P86  O1   H1    single    0.850  0.020  0.980
 P86  C10  H10   single    0.970  0.020  1.090
 P86  C11  H111  single    0.970  0.020  1.090
 P86  C11  H112  single    0.970  0.020  1.090
 P86  C13  H131  single    0.970  0.020  1.090
 P86  C13  H132  single    0.970  0.020  1.090
 P86  C8   H81C  single    0.970  0.020  1.090
 P86  C8   H82C  single    0.970  0.020  1.090
 P86  C15  H151  single    0.970  0.020  1.090
 P86  C15  H152  single    0.970  0.020  1.090
 P86  C12  H121  single    0.970  0.020  1.090
 P86  C12  H122  single    0.970  0.020  1.090
 P86  C12  H123  single    0.970  0.020  1.090
 P86  C14  H141  single    0.970  0.020  1.090
 P86  C14  H142  single    0.970  0.020  1.090
 P86  C14  H143  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
 P86  I1    C01  C3    119.74  3.000
 P86  I1    C01  C02   119.49  3.000
 P86  C3    C01  C02   120.76  3.000
 P86  C7    C1   C3    119.84  3.000
 P86  C7    C1   C2    119.47  3.000
 P86  C3    C1   C2    120.66  3.000
 P86  C16   N1   C03   110.66  3.000
 P86  C16   N1   C2    112.38  3.000
 P86  C03   N1   C2    112.62  3.000
 P86  H1    O1   C7    106.12  3.000
 P86  H02   C02  C4    120.26  3.000
 P86  H02   C02  C01   121.03  3.000
 P86  C4    C02  C01   118.70  3.000
 P86  H22C  C2   H21C  106.78  3.000
 P86  H22C  C2   N1    107.59  3.000
 P86  H21C  C2   N1    112.04  3.000
 P86  H22C  C2   C1    108.86  3.000
 P86  H21C  C2   C1    110.02  3.000
 P86  N1    C2   C1    111.38  3.000
 P86  C13   N2   C11   111.53  3.000
 P86  C13   N2   C10   116.43  3.000
 P86  C11   N2   C10   114.64  3.000
 P86  H032  C03  H031  107.12  3.000
 P86  H032  C03  C8    109.47  3.000
 P86  H031  C03  C8    109.65  3.000
 P86  H032  C03  N1    108.67  3.000
 P86  H031  C03  N1    110.42  3.000
 P86  C8    C03  N1    111.40  3.000
 P86  H3    C3   C1    118.79  3.000
 P86  H3    C3   C01   120.79  3.000
 P86  C1    C3   C01   120.41  3.000
 P86  I2    C4   C7    118.62  3.000
 P86  I2    C4   C02   119.58  3.000
 P86  C7    C4   C02   121.81  3.000
 P86  C4    C7   O1    120.23  3.000
 P86  C4    C7   C1    118.47  3.000
 P86  O1    C7   C1    121.29  3.000
 P86  H82C  C8   H81C  107.14  3.000
 P86  H82C  C8   C10   109.58  3.000
 P86  H81C  C8   C10   111.73  3.000
 P86  H82C  C8   C03   109.50  3.000
 P86  H81C  C8   C03   107.27  3.000
 P86  C10   C8   C03   111.49  3.000
 P86  H10   C10  C15   107.82  3.000
 P86  H10   C10  C8    107.31  3.000
 P86  C15   C10  C8    107.33  3.000
 P86  H10   C10  N2    111.58  3.000
 P86  C15   C10  N2    110.23  3.000
 P86  C8    C10  N2    112.36  3.000
 P86  H112  C11  H111  105.11  3.000
 P86  H112  C11  C12   109.30  3.000
 P86  H111  C11  C12   108.87  3.000
 P86  H112  C11  N2    111.39  3.000
 P86  H111  C11  N2    109.98  3.000
 P86  C12   C11  N2    111.94  3.000
 P86  H123  C12  H122  107.51  3.000
 P86  H123  C12  H121  107.84  3.000
 P86  H122  C12  H121  108.20  3.000
 P86  H123  C12  C11   111.50  3.000
 P86  H122  C12  C11   110.83  3.000
 P86  H121  C12  C11   110.81  3.000
 P86  H132  C13  H131  104.98  3.000
 P86  H132  C13  C14   108.85  3.000
 P86  H131  C13  C14   109.26  3.000
 P86  H132  C13  N2    107.06  3.000
 P86  H131  C13  N2    109.40  3.000
 P86  C14   C13  N2    116.64  3.000
 P86  H143  C14  H142  107.40  3.000
 P86  H143  C14  H141  107.39  3.000
 P86  H142  C14  H141  107.51  3.000
 P86  H143  C14  C13   110.07  3.000
 P86  H142  C14  C13   112.22  3.000
 P86  H141  C14  C13   112.00  3.000
 P86  H152  C15  H151  107.06  3.000
 P86  H152  C15  C16   109.45  3.000
 P86  H151  C15  C16   107.94  3.000
 P86  H152  C15  C10   108.68  3.000
 P86  H151  C15  C10   111.72  3.000
 P86  C16   C15  C10   111.86  3.000
 P86  H162  C16  H161  106.71  3.000
 P86  H162  C16  C15   110.38  3.000
 P86  H161  C16  C15   109.70  3.000
 P86  H162  C16  N1    110.28  3.000
 P86  H161  C16  N1    109.19  3.000
 P86  C15   C16  N1    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
 P86  CONST_01  C7    C4   C02  C01     0.00   0.0  0
 P86  CONST_02  C7    C1   C3   C01     0.00   0.0  0
 P86  CONST_03  C02   C01  C3   C1      0.00   0.0  0
 P86  CONST_04  C02   C4   C7   C1      0.00   0.0  0
 P86  CONST_05  C4    C02  C01  C3      0.00   0.0  0
 P86  CONST_06  C4    C7   C1   C3      0.00   0.0  0
 P86  CONST_07  I2    C4   C02  C01   180.00   0.0  0
 P86  CONST_08  C2    C1   C3   C01   180.00   0.0  0
 P86  CONST_09  I1    C01  C3   C1    180.00   0.0  0
 P86  CONST_10  I2    C4   C7   C1    180.00   0.0  0
 P86  CONST_11  C3    C1   C7   O1    180.00   0.0  0
 P86  CONST_12  C02   C4   C7   O1    180.00   0.0  0
 P86  CONST_13  C4    C7   C1   C2    180.00   0.0  0
 P86  CONST_14  I1    C01  C02  C4    180.00   0.0  0
 P86  CONST_15  H3    C3   C01  C02   180.00   0.0  0
 P86  CONST_16  H02   C02  C01  C3    180.00   0.0  0
 P86  Var_01    C10   C8   C03  N1     57.58  30.0  1
 P86  Var_02    C10   C15  C16  N1    -58.65  30.0  1
 P86  Var_03    C15   C16  N1   C03    59.25  30.0  1
 P86  Var_04    C16   N1   C03  C8    -59.04  30.0  1
 P86  Var_05    C03   N1   C2   C1   -163.92  30.0  1
 P86  Var_06    C3    C1   C2   N1   -142.91  30.0  1
 P86  Var_07    C12   C11  N2   C10  -135.71  30.0  3
 P86  Var_08    C14   C13  N2   C10   -61.65  30.0  3
 P86  Var_09    H121  C12  C11  N2     62.37  30.0  3
 P86  Var_10    H141  C14  C13  N2    -54.92  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
 P86  chir_01  C10  N2  C8  C15  positiv

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
 P86  plan-1  C01  0.020
 P86  plan-1  C1   0.020
 P86  plan-1  O1   0.020
 P86  plan-1  C02  0.020
 P86  plan-1  C2   0.020
 P86  plan-1  C3   0.020
 P86  plan-1  C4   0.020
 P86  plan-1  C7   0.020
 P86  plan-1  I1   0.020
 P86  plan-1  I2   0.020
 P86  plan-1  H02  0.020
 P86  plan-1  H3   0.020

