# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri May  8 08:09:20 2020
#   Inital geometry file: a 124 line input string
#   Ligand name: 6-(2-{5-fluoro-3'-[(methylamino)methyl][1,1'-biphenyl]-3-yl}ethyl)-4-methylpyridin-2-amine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CNCc1cccc(c1)c2cc(F)cc(CCc3cc(C)cc(N)n3)c2
#
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
 W82  W82  6-(2-{5-fluoro-3'-[(methylamino)methyl][1,1'-biphenyl]-3-yl}ethyl)-4-methylpyridin-2-amine  ligand  50  26  .  2021-08-24  2021-08-24  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_W82
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
 W82  C02  C  CR6   0   0.440   6.1249   0.5258  -0.2403
 W82  C04  C  CR6   0   0.205   5.6889  -1.7518  -0.8641
 W82  C05  C  CR16  0  -0.433   4.3282  -1.4210  -0.8648
 W82  C06  C  CR6   0   0.279   3.9518  -0.1276  -0.5530
 W82  C07  C  CH3   0  -0.726   6.1363  -3.1385  -1.2127
 W82  C08  C  CH2   0  -0.491   2.5043   0.2723  -0.5131
 W82  C11  C  CR6   0   0.170   0.5989   1.0175   0.9402
 W82  C12  C  CR16  0  -0.489   0.2544   2.3656   0.9215
 W82  C03  C  CR16  0  -0.447   6.5966  -0.7631  -0.5470
 W82  C09  C  CH2   0  -0.515   2.0418   0.6007   0.9131
 W82  C13  C  CR6   0   0.570  -1.0829   2.7084   0.8901
 W82  C14  C  CR16  0  -0.500  -2.0948   1.7721   0.8712
 W82  C15  C  CR6   0   0.129  -1.7571   0.4182   0.8855
 W82  C16  C  CR16  0  -0.386  -0.4105   0.0596   0.9229
 W82  C21  C  CR6   0   0.105  -2.8132  -0.6145   0.8522
 W82  C22  C  CR16  0  -0.325  -2.6810  -1.7950   1.5869
 W82  C23  C  CR16  0  -0.226  -3.6733  -2.7600   1.5406
 W82  C24  C  CR16  0  -0.326  -4.8073  -2.5630   0.7618
 W82  C25  C  CR6   0   0.111  -4.9575  -1.3973   0.0193
 W82  C26  C  CR16  0  -0.350  -3.9573  -0.4310   0.0788
 W82  C27  C  CH2   0  -0.324  -6.1654  -1.1807  -0.8534
 W82  C29  C  CH3   0  -0.519  -7.8933   0.3702  -1.4945
 W82  F13  F  F     0  -0.317  -1.4151   4.0106   0.8871
 W82  N01  N  N     0  -0.485   4.8320   0.8281  -0.2458
 W82  N02  N  NH2   0  -0.838   7.0001   1.5383   0.0342
 W82  N28  N  NH1   0  -0.586  -6.7631   0.1189  -0.6238
 W82  H1   H  HCR6  0   0.243   3.5789  -2.1669  -1.0996
 W82  H2   H  HCH3  0   0.253   5.9454  -3.3480  -2.2666
 W82  H3   H  HCH3  0   0.247   7.2007  -3.2771  -1.0310
 W82  H4   H  HCH3  0   0.250   5.5904  -3.8846  -0.6344
 W82  H5   H  HCH2  0   0.250   2.3539   1.1500  -1.1478
 W82  H6   H  HCH2  0   0.249   1.8856  -0.5290  -0.9225
 W82  H7   H  HCR6  0   0.272   1.0166   3.1349   0.9321
 W82  H8   H  HCR6  0   0.255   7.6601  -0.9689  -0.5314
 W82  H9   H  HCH2  0   0.254   2.1866  -0.2766   1.5482
 W82  H10  H  HCH2  0   0.254   2.6704   1.3957   1.3178
 W82  H11  H  HCR6  0   0.273  -3.1284   2.0943   0.8678
 W82  H12  H  HCR6  0   0.250  -0.1363  -0.9892   0.9157
 W82  H13  H  HCR6  0   0.254  -1.8111  -1.9507   2.2127
 W82  H14  H  HCR6  0   0.256  -3.5691  -3.6668   2.1227
 W82  H15  H  HCR6  0   0.252  -5.5801  -3.3217   0.7343
 W82  H16  H  HCR6  0   0.246  -4.0677   0.4731  -0.5084
 W82  H17  H  HCH2  0   0.238  -5.8589  -1.2256  -1.9043
 W82  H18  H  HCH2  0   0.213  -6.8723  -2.0127  -0.7111
 W82  H19  H  HCH3  0   0.223  -7.5550   0.4277  -2.5311
 W82  H20  H  HCH3  0   0.195  -8.6783  -0.3971  -1.4478
 W82  H21  H  HCH3  0   0.234  -8.3465   1.3287  -1.2421
 W82  H22  H  HNH2  0   0.379   6.6151   2.3366   0.5122
 W82  H23  H  HNH2  0   0.387   7.9212   1.2811   0.3478
 W82  H24  H  HNH1  0   0.345  -7.0659   0.1752   0.3405

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
 W82  C07  C04  single    1.498  0.020  1.498
 W82  C04  C05  aromatic  1.400  0.020  1.400
 W82  C04  C03  aromatic  1.379  0.020  1.379
 W82  C05  C06  aromatic  1.383  0.020  1.383
 W82  C03  C02  aromatic  1.406  0.020  1.406
 W82  C06  C08  single    1.502  0.020  1.502
 W82  C06  N01  aromatic  1.335  0.020  1.335
 W82  F13  C13  single    1.344  0.020  1.344
 W82  C02  N01  aromatic  1.328  0.020  1.328
 W82  C02  N02  single    1.366  0.020  1.366
 W82  C08  C09  single    1.535  0.020  1.535
 W82  C22  C23  aromatic  1.385  0.020  1.385
 W82  C22  C21  aromatic  1.397  0.020  1.397
 W82  C13  C14  aromatic  1.379  0.020  1.379
 W82  C13  C12  aromatic  1.381  0.020  1.381
 W82  C14  C15  aromatic  1.395  0.020  1.395
 W82  C23  C24  aromatic  1.390  0.020  1.390
 W82  C12  C11  aromatic  1.391  0.020  1.391
 W82  C15  C21  single    1.477  0.020  1.477
 W82  C15  C16  aromatic  1.394  0.020  1.394
 W82  C11  C16  aromatic  1.392  0.020  1.392
 W82  C11  C09  single    1.502  0.020  1.502
 W82  C21  C26  aromatic  1.393  0.020  1.393
 W82  C24  C25  aromatic  1.390  0.020  1.390
 W82  C26  C25  aromatic  1.392  0.020  1.392
 W82  C25  C27  single    1.506  0.020  1.506
 W82  C27  N28  single    1.449  0.020  1.449
 W82  N28  C29  single    1.449  0.020  1.449
 W82  C05  H1   single    0.930  0.020  1.080
 W82  C07  H2   single    0.970  0.020  1.090
 W82  C07  H3   single    0.970  0.020  1.090
 W82  C07  H4   single    0.970  0.020  1.090
 W82  C08  H5   single    0.970  0.020  1.090
 W82  C08  H6   single    0.970  0.020  1.090
 W82  C12  H7   single    0.930  0.020  1.080
 W82  C03  H8   single    0.930  0.020  1.080
 W82  C09  H9   single    0.970  0.020  1.090
 W82  C09  H10  single    0.970  0.020  1.090
 W82  C14  H11  single    0.930  0.020  1.080
 W82  C16  H12  single    0.930  0.020  1.080
 W82  C22  H13  single    0.930  0.020  1.080
 W82  C23  H14  single    0.930  0.020  1.080
 W82  C24  H15  single    0.930  0.020  1.080
 W82  C26  H16  single    0.930  0.020  1.080
 W82  C27  H17  single    0.970  0.020  1.090
 W82  C27  H18  single    0.970  0.020  1.090
 W82  C29  H19  single    0.970  0.020  1.090
 W82  C29  H20  single    0.970  0.020  1.090
 W82  C29  H21  single    0.970  0.020  1.090
 W82  N02  H22  single    0.890  0.020  1.040
 W82  N02  H23  single    0.890  0.020  1.040
 W82  N28  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
 W82  N02  C02  N01  117.12  3.000
 W82  N02  C02  C03  120.55  3.000
 W82  N01  C02  C03  122.29  3.000
 W82  C03  C04  C07  121.37  3.000
 W82  C03  C04  C05  118.05  3.000
 W82  C07  C04  C05  120.58  3.000
 W82  H1   C05  C06  120.32  3.000
 W82  H1   C05  C04  120.64  3.000
 W82  C06  C05  C04  119.04  3.000
 W82  N01  C06  C08  116.01  3.000
 W82  N01  C06  C05  122.82  3.000
 W82  C08  C06  C05  121.15  3.000
 W82  H4   C07  H3   108.29  3.000
 W82  H4   C07  H2   107.05  3.000
 W82  H3   C07  H2   107.92  3.000
 W82  H4   C07  C04  111.13  3.000
 W82  H3   C07  C04  111.78  3.000
 W82  H2   C07  C04  110.50  3.000
 W82  H6   C08  H5   107.06  3.000
 W82  H6   C08  C09  109.55  3.000
 W82  H5   C08  C09  109.04  3.000
 W82  H6   C08  C06  109.91  3.000
 W82  H5   C08  C06  109.32  3.000
 W82  C09  C08  C06  111.84  3.000
 W82  C16  C11  C09  120.36  3.000
 W82  C09  C11  C12  120.42  3.000
 W82  C16  C11  C12  119.15  3.000
 W82  H7   C12  C13  120.36  3.000
 W82  H7   C12  C11  120.92  3.000
 W82  C13  C12  C11  118.72  3.000
 W82  H8   C03  C04  120.87  3.000
 W82  H8   C03  C02  120.02  3.000
 W82  C04  C03  C02  119.11  3.000
 W82  H10  C09  H9   107.04  3.000
 W82  H10  C09  C11  110.14  3.000
 W82  H9   C09  C11  109.85  3.000
 W82  H10  C09  C08  109.08  3.000
 W82  H9   C09  C08  109.17  3.000
 W82  C11  C09  C08  111.44  3.000
 W82  F13  C13  C14  118.46  3.000
 W82  C14  C13  C12  122.85  3.000
 W82  F13  C13  C12  118.69  3.000
 W82  H11  C14  C15  121.32  3.000
 W82  H11  C14  C13  119.91  3.000
 W82  C15  C14  C13  118.76  3.000
 W82  C21  C15  C16  120.75  3.000
 W82  C16  C15  C14  118.92  3.000
 W82  C21  C15  C14  120.32  3.000
 W82  H12  C16  C15  119.54  3.000
 W82  H12  C16  C11  118.85  3.000
 W82  C15  C16  C11  121.59  3.000
 W82  C26  C21  C22  118.76  3.000
 W82  C26  C21  C15  120.50  3.000
 W82  C22  C21  C15  120.74  3.000
 W82  H13  C22  C23  119.65  3.000
 W82  H13  C22  C21  120.10  3.000
 W82  C23  C22  C21  120.23  3.000
 W82  H14  C23  C24  119.91  3.000
 W82  H14  C23  C22  119.78  3.000
 W82  C24  C23  C22  120.30  3.000
 W82  H15  C24  C25  119.77  3.000
 W82  H15  C24  C23  119.80  3.000
 W82  C25  C24  C23  120.42  3.000
 W82  C27  C25  C26  120.08  3.000
 W82  C27  C25  C24  121.12  3.000
 W82  C26  C25  C24  118.79  3.000
 W82  H16  C26  C25  118.87  3.000
 W82  H16  C26  C21  119.63  3.000
 W82  C25  C26  C21  121.49  3.000
 W82  H18  C27  H17  105.82  3.000
 W82  H18  C27  N28  113.11  3.000
 W82  H17  C27  N28  107.71  3.000
 W82  H18  C27  C25  109.35  3.000
 W82  H17  C27  C25  109.00  3.000
 W82  N28  C27  C25  111.60  3.000
 W82  H21  C29  H20  107.89  3.000
 W82  H21  C29  H19  107.61  3.000
 W82  H20  C29  H19  107.37  3.000
 W82  H21  C29  N28  109.74  3.000
 W82  H20  C29  N28  114.25  3.000
 W82  H19  C29  N28  109.75  3.000
 W82  C06  N01  C02  118.68  3.000
 W82  H23  N02  H22  113.87  3.000
 W82  H23  N02  C02  117.35  3.000
 W82  H22  N02  C02  115.97  3.000
 W82  H24  N28  C29  109.24  3.000
 W82  H24  N28  C27  108.92  3.000
 W82  C29  N28  C27  112.47  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
 W82  CONST_01  C05  C04  C03  C02    0.00   0.0  0
 W82  CONST_02  C05  C06  N01  C02    0.00   0.0  0
 W82  CONST_03  N01  C06  C05  C04    0.00   0.0  0
 W82  CONST_04  N01  C02  C03  C04    0.00   0.0  0
 W82  CONST_05  C03  C04  C05  C06    0.00   0.0  0
 W82  CONST_06  C03  C02  N01  C06    0.00   0.0  0
 W82  CONST_07  C14  C13  C12  C11    0.00   0.0  0
 W82  CONST_08  C14  C15  C16  C11    0.00   0.0  0
 W82  CONST_09  C21  C15  C16  C11  180.00   0.0  0
 W82  CONST_10  C15  C14  C13  C12    0.00   0.0  0
 W82  CONST_11  C15  C16  C11  C12    0.00   0.0  0
 W82  CONST_12  C21  C15  C14  C13  180.00   0.0  0
 W82  CONST_13  C16  C15  C14  C13    0.00   0.0  0
 W82  CONST_14  C16  C11  C12  C13    0.00   0.0  0
 W82  CONST_17  C23  C22  C21  C15  180.00   0.0  0
 W82  CONST_18  C25  C26  C21  C15  180.00   0.0  0
 W82  CONST_21  C24  C23  C22  C21    0.00   0.0  0
 W82  CONST_22  C24  C25  C26  C21    0.00   0.0  0
 W82  CONST_23  C25  C24  C23  C22    0.00   0.0  0
 W82  CONST_24  C25  C26  C21  C22    0.00   0.0  0
 W82  CONST_25  C26  C21  C22  C23    0.00   0.0  0
 W82  CONST_26  C26  C25  C24  C23    0.00   0.0  0
 W82  CONST_27  C07  C04  C03  C02  180.00   0.0  0
 W82  CONST_28  C08  C06  N01  C02  180.00   0.0  0
 W82  CONST_29  C08  C06  C05  C04  180.00   0.0  0
 W82  CONST_30  N02  C02  C03  C04  180.00   0.0  0
 W82  CONST_31  C07  C04  C05  C06  180.00   0.0  0
 W82  CONST_32  N02  C02  N01  C06  180.00   0.0  0
 W82  CONST_33  F13  C13  C12  C11  180.00   0.0  0
 W82  CONST_34  C13  C12  C11  C09  180.00   0.0  0
 W82  CONST_35  C15  C16  C11  C09  180.00   0.0  0
 W82  CONST_36  F13  C13  C14  C15  180.00   0.0  0
 W82  CONST_37  C27  C25  C26  C21  180.00   0.0  0
 W82  CONST_38  C27  C25  C24  C23  180.00   0.0  0
 W82  CONST_39  H8   C03  C04  C05  180.00   0.0  0
 W82  CONST_40  H11  C14  C13  C12  180.00   0.0  0
 W82  CONST_41  H12  C16  C11  C12  180.00   0.0  0
 W82  CONST_42  H1   C05  C04  C03  180.00   0.0  0
 W82  CONST_43  H7   C12  C13  C14  180.00   0.0  0
 W82  CONST_44  H13  C22  C21  C15    0.00   0.0  0
 W82  CONST_45  H16  C26  C21  C15    0.00   0.0  0
 W82  CONST_46  H14  C23  C22  C21  180.00   0.0  0
 W82  CONST_47  H15  C24  C23  C22  180.00   0.0  0
 W82  Var_01    C09  C08  C06  C05  112.13  30.0  2
 W82  Var_02    C11  C09  C08  C06  179.22  30.0  3
 W82  Var_03    C12  C11  C09  C08  -96.03  30.0  2
 W82  Var_04    N28  C27  C25  C24  130.97  30.0  2
 W82  Var_05    H2   C07  C04  C05   67.91  30.0  2
 W82  Var_06    C29  N28  C27  C25  177.54  30.0  3
 W82  Var_07    H19  C29  N28  C27  -65.53  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
 W82  plan-1  C02  0.020
 W82  plan-1  C04  0.020
 W82  plan-1  C05  0.020
 W82  plan-1  C06  0.020
 W82  plan-1  C07  0.020
 W82  plan-1  C08  0.020
 W82  plan-1  C03  0.020
 W82  plan-1  N01  0.020
 W82  plan-1  N02  0.020
 W82  plan-1  H1   0.020
 W82  plan-1  H8   0.020
 W82  plan-2  C11  0.020
 W82  plan-2  C12  0.020
 W82  plan-2  C09  0.020
 W82  plan-2  C13  0.020
 W82  plan-2  C14  0.020
 W82  plan-2  C15  0.020
 W82  plan-2  C16  0.020
 W82  plan-2  C21  0.020
 W82  plan-2  F13  0.020
 W82  plan-2  H7   0.020
 W82  plan-2  H11  0.020
 W82  plan-2  H12  0.020
 W82  plan-3  C15  0.020
 W82  plan-3  C21  0.020
 W82  plan-3  C22  0.020
 W82  plan-3  C23  0.020
 W82  plan-3  C24  0.020
 W82  plan-3  C25  0.020
 W82  plan-3  C26  0.020
 W82  plan-3  C27  0.020
 W82  plan-3  H13  0.020
 W82  plan-3  H14  0.020
 W82  plan-3  H15  0.020
 W82  plan-3  H16  0.020
 W82  plan-4  C02  0.020
 W82  plan-4  N02  0.020
 W82  plan-4  H22  0.020
 W82  plan-4  H23  0.020

