# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Apr  7 13:57:09 2020
#   Inital geometry file: a 77 line input string
#   Ligand name: (4-phenoxyphenyl)methanaminium
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: [NH3+]Cc1ccc(Oc2ccccc2)cc1
#
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
 20L  20L  (4-phenoxyphenyl)methanaminium  ligand  29  15  .  2021-08-04  2021-08-04  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_20L
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
 20L  N13  N  NT3   1  -0.768   5.2351  -0.1776   0.0463
 20L  C15  C  CH2   0  -0.406   4.2320   0.9254  -0.0166
 20L  C22  C  CR16  0  -0.272  -4.4172   1.0605   0.0626
 20L  C21  C  CR16  0  -0.246  -3.1826   1.6908   0.0420
 20L  C20  C  CR16  0  -0.342  -2.0030   0.9553   0.0058
 20L  C19  C  CR6   0   0.364  -2.0705  -0.4327  -0.0092
 20L  C18  C  CR16  0  -0.327  -3.3042  -1.0777   0.0112
 20L  C17  C  CR16  0  -0.245  -4.4689  -0.3289   0.0466
 20L  C23  C  CR6   0   0.083   2.8386   0.3765  -0.0254
 20L  C24  C  CR16  0  -0.275   2.1782   0.1150   1.1714
 20L  C25  C  CR16  0  -0.287   0.8969  -0.4126   1.1711
 20L  C26  C  CR6   0   0.303   0.2752  -0.6844  -0.0390
 20L  C27  C  CR16  0  -0.289   0.9157  -0.4281  -1.2418
 20L  C28  C  CR16  0  -0.276   2.1983   0.0985  -1.2287
 20L  O10  O  O2    0  -0.512  -0.9743  -1.2443  -0.0476
 20L  H19  H  HNT3  0   0.474   5.1270  -0.7453   0.8867
 20L  H29  H  HNT3  0   0.473   5.1610  -0.8050  -0.7544
 20L  H39  H  HNT3  0   0.480   6.1877   0.1876   0.0533
 20L  H25  H  HCR6  0   0.282   0.3871  -0.6138   2.1042
 20L  H17  H  HCR6  0   0.261  -5.4240  -0.8378   0.0616
 20L  H18  H  HCR6  0   0.269  -3.3456  -2.1595   0.0007
 20L  H22  H  HCR6  0   0.256  -5.3280   1.6434   0.0908
 20L  H24  H  HCR6  0   0.273   2.6616   0.3311   2.1164
 20L  H28  H  HCR6  0   0.272   2.6962   0.3021  -2.1687
 20L  H27  H  HCR6  0   0.281   0.4208  -0.6422  -2.1802
 20L  H20  H  HCR6  0   0.277  -1.0544   1.4752  -0.0112
 20L  H51  H  HCH2  0   0.318   4.4154   1.5613   0.8461
 20L  H52  H  HCH2  0   0.317   4.4529   1.4922  -0.9177
 20L  H21  H  HCR6  0   0.262  -3.1244   2.7713   0.0535

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
 20L  N13  C15  single    1.492  0.020  1.492
 20L  C15  C23  single    1.498  0.020  1.498
 20L  C17  C18  aromatic  1.385  0.020  1.385
 20L  C17  C22  aromatic  1.390  0.020  1.390
 20L  C18  C19  aromatic  1.392  0.020  1.392
 20L  C19  C20  aromatic  1.390  0.020  1.390
 20L  C19  O10  single    1.365  0.020  1.365
 20L  C20  C21  aromatic  1.391  0.020  1.391
 20L  C21  C22  aromatic  1.386  0.020  1.386
 20L  C23  C24  aromatic  1.392  0.020  1.392
 20L  C23  C28  aromatic  1.391  0.020  1.391
 20L  C24  C25  aromatic  1.386  0.020  1.386
 20L  C25  C26  aromatic  1.387  0.020  1.387
 20L  C26  C27  aromatic  1.387  0.020  1.387
 20L  C26  O10  single    1.369  0.020  1.369
 20L  C27  C28  aromatic  1.387  0.020  1.387
 20L  N13  H19  single    0.890  0.020  1.040
 20L  N13  H29  single    0.890  0.020  1.040
 20L  N13  H39  single    0.890  0.020  1.040
 20L  C15  H51  single    0.970  0.020  1.090
 20L  C15  H52  single    0.970  0.020  1.090
 20L  C25  H25  single    0.930  0.020  1.080
 20L  C20  H20  single    0.930  0.020  1.080
 20L  C21  H21  single    0.930  0.020  1.080
 20L  C17  H17  single    0.930  0.020  1.080
 20L  C18  H18  single    0.930  0.020  1.080
 20L  C22  H22  single    0.930  0.020  1.080
 20L  C24  H24  single    0.930  0.020  1.080
 20L  C28  H28  single    0.930  0.020  1.080
 20L  C27  H27  single    0.930  0.020  1.080

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
 20L  H39  N13  H29  107.06  3.000
 20L  H39  N13  H19  107.00  3.000
 20L  H29  N13  H19  107.26  3.000
 20L  H39  N13  C15  111.31  3.000
 20L  H29  N13  C15  111.89  3.000
 20L  H19  N13  C15  112.02  3.000
 20L  H52  C15  H51  108.56  3.000
 20L  H52  C15  C23  112.04  3.000
 20L  H51  C15  C23  112.09  3.000
 20L  H52  C15  N13  106.48  3.000
 20L  H51  C15  N13  106.58  3.000
 20L  C23  C15  N13  110.78  3.000
 20L  H22  C22  C17  120.49  3.000
 20L  H22  C22  C21  120.35  3.000
 20L  C17  C22  C21  119.16  3.000
 20L  H21  C21  C20  118.86  3.000
 20L  H21  C21  C22  120.11  3.000
 20L  C20  C21  C22  121.02  3.000
 20L  H20  C20  C19  121.50  3.000
 20L  H20  C20  C21  119.34  3.000
 20L  C19  C20  C21  119.17  3.000
 20L  O10  C19  C18  115.90  3.000
 20L  O10  C19  C20  123.74  3.000
 20L  C18  C19  C20  120.37  3.000
 20L  H18  C18  C17  120.55  3.000
 20L  H18  C18  C19  119.78  3.000
 20L  C17  C18  C19  119.67  3.000
 20L  H17  C17  C18  119.22  3.000
 20L  H17  C17  C22  120.17  3.000
 20L  C18  C17  C22  120.61  3.000
 20L  C28  C23  C24  119.20  3.000
 20L  C28  C23  C15  120.44  3.000
 20L  C24  C23  C15  120.35  3.000
 20L  H24  C24  C25  119.26  3.000
 20L  H24  C24  C23  120.07  3.000
 20L  C25  C24  C23  120.67  3.000
 20L  H25  C25  C26  120.30  3.000
 20L  H25  C25  C24  120.41  3.000
 20L  C26  C25  C24  119.29  3.000
 20L  O10  C26  C27  119.45  3.000
 20L  O10  C26  C25  119.64  3.000
 20L  C27  C26  C25  120.89  3.000
 20L  H27  C27  C28  120.42  3.000
 20L  H27  C27  C26  120.28  3.000
 20L  C28  C27  C26  119.30  3.000
 20L  H28  C28  C27  119.25  3.000
 20L  H28  C28  C23  120.10  3.000
 20L  C27  C28  C23  120.65  3.000
 20L  C26  O10  C19  119.32  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
 20L  CONST_01  C19  C18  C17  C22    0.00   0.0  0
 20L  CONST_02  C19  C20  C21  C22    0.00   0.0  0
 20L  CONST_03  C18  C19  C20  C21    0.00   0.0  0
 20L  CONST_04  C18  C17  C22  C21    0.00   0.0  0
 20L  CONST_05  C17  C18  C19  C20    0.00   0.0  0
 20L  CONST_06  C17  C22  C21  C20    0.00   0.0  0
 20L  CONST_07  C26  C25  C24  C23    0.00   0.0  0
 20L  CONST_08  C26  C27  C28  C23    0.00   0.0  0
 20L  CONST_09  C27  C28  C23  C24    0.00   0.0  0
 20L  CONST_10  C27  C26  C25  C24    0.00   0.0  0
 20L  CONST_11  C28  C23  C24  C25    0.00   0.0  0
 20L  CONST_12  C28  C27  C26  C25    0.00   0.0  0
 20L  CONST_13  C25  C24  C23  C15  180.00   0.0  0
 20L  CONST_14  C27  C28  C23  C15  180.00   0.0  0
 20L  CONST_15  O10  C19  C20  C21  180.00   0.0  0
 20L  CONST_16  O10  C19  C18  C17  180.00   0.0  0
 20L  CONST_17  O10  C26  C25  C24  180.00   0.0  0
 20L  CONST_18  O10  C26  C27  C28  180.00   0.0  0
 20L  CONST_19  H18  C18  C17  C22  180.00   0.0  0
 20L  CONST_20  H20  C20  C21  C22  180.00   0.0  0
 20L  CONST_21  H17  C17  C22  C21  180.00   0.0  0
 20L  CONST_22  H22  C22  C21  C20  180.00   0.0  0
 20L  CONST_23  H21  C21  C20  C19  180.00   0.0  0
 20L  CONST_24  H25  C25  C24  C23  180.00   0.0  0
 20L  CONST_25  H27  C27  C28  C23  180.00   0.0  0
 20L  CONST_26  H28  C28  C23  C24  180.00   0.0  0
 20L  CONST_27  H24  C24  C25  C26  180.00   0.0  0
 20L  Var_01    C25  C26  O10  C19   88.24  30.0  2
 20L  Var_02    C24  C23  C15  N13   87.49  30.0  2
 20L  Var_03    H19  N13  C15  C23  -60.20  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
 20L  plan-1  C22  0.020
 20L  plan-1  C21  0.020
 20L  plan-1  C20  0.020
 20L  plan-1  C19  0.020
 20L  plan-1  C18  0.020
 20L  plan-1  C17  0.020
 20L  plan-1  O10  0.020
 20L  plan-1  H17  0.020
 20L  plan-1  H18  0.020
 20L  plan-1  H22  0.020
 20L  plan-1  H20  0.020
 20L  plan-1  H21  0.020
 20L  plan-2  C15  0.020
 20L  plan-2  C23  0.020
 20L  plan-2  C24  0.020
 20L  plan-2  C25  0.020
 20L  plan-2  C26  0.020
 20L  plan-2  C27  0.020
 20L  plan-2  C28  0.020
 20L  plan-2  O10  0.020
 20L  plan-2  H25  0.020
 20L  plan-2  H24  0.020
 20L  plan-2  H28  0.020
 20L  plan-2  H27  0.020

