# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Apr 29 19:31:25 2020
#   Inital geometry file: a 77 line input string
#   Ligand name: (2,4-difluoro-3-phenoxyphenyl)methanaminium
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: [NH3+]Cc1ccc(F)c(Oc2ccccc2)c1F
#
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
 PW1  PW1  (2,4-difluoro-3-phenoxyphenyl)methanaminium  ligand  29  17  .  2021-08-20  2021-08-20  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_PW1
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
 PW1  C6   C  CR16  0  -0.254   2.8284  -1.0029   0.5645
 PW1  C5   C  CR16  0  -0.422   1.8250  -1.9488   0.7004
 PW1  C4   C  CR6   0   0.531   0.5925  -1.6899   0.1389
 PW1  F    F  F     0  -0.288  -0.3953  -2.5755   0.2464
 PW1  C3   C  CR6   0   0.019   0.3328  -0.5125  -0.5507
 PW1  C8   C  CR6   0   0.538   1.3567   0.4148  -0.6524
 PW1  C7   C  CR6   0  -0.143   2.6146   0.1928  -0.1128
 PW1  C2   C  CH2   0  -0.401   3.7092   1.2032  -0.2514
 PW1  N3   N  NT3   1  -0.769   3.6159   2.2502   0.8053
 PW1  C13  C  CR16  0  -0.245  -4.3012   0.4237  -0.3057
 PW1  C12  C  CR16  0  -0.324  -3.1731   0.0282  -1.0066
 PW1  C11  C  CR6   0   0.363  -1.9302   0.0945  -0.3900
 PW1  C10  C  CR16  0  -0.340  -1.8064   0.5502   0.9142
 PW1  O12  O  O2    0  -0.493  -0.8592  -0.2943  -1.1561
 PW1  C9   C  CR16  0  -0.245  -2.9489   0.9404   1.6036
 PW1  F2   F  F     0  -0.285   1.1065   1.5569  -1.2933
 PW1  C14  C  CR16  0  -0.268  -4.1972   0.8799   1.0031
 PW1  H21  H  HCH2  0   0.329   4.6813   0.7324  -0.1333
 PW1  H22  H  HCH2  0   0.327   3.6970   1.7180  -1.2086
 PW1  H6   H  HCR6  0   0.293   3.8033  -1.2025   0.9895
 PW1  H5   H  HCR6  0   0.302   2.0004  -2.8772   1.2265
 PW1  H13  H  HCR6  0   0.264  -5.2688   0.3676  -0.7869
 PW1  H14  H  HCR6  0   0.259  -5.0813   1.1833   1.5473
 PW1  H9   H  HCR6  0   0.266  -2.8508   1.2956   2.6210
 PW1  H10  H  HCR6  0   0.278  -0.8432   0.6146   1.4044
 PW1  H31  H  HNT3  0   0.473   2.7633   2.8046   0.7331
 PW1  H32  H  HNT3  0   0.478   3.6367   1.8474   1.7425
 PW1  H33  H  HNT3  0   0.484   4.3977   2.9028   0.7431
 PW1  H12  H  HCR6  0   0.274  -3.2531  -0.3305  -2.0249

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
 PW1  C6   C5   aromatic  1.386  0.020  1.386
 PW1  C6   C7   aromatic  1.391  0.020  1.391
 PW1  C5   C4   aromatic  1.379  0.020  1.379
 PW1  C4   F    single    1.331  0.020  1.331
 PW1  C4   C3   aromatic  1.389  0.020  1.389
 PW1  C3   C8   aromatic  1.385  0.020  1.385
 PW1  C3   O12  single    1.355  0.020  1.355
 PW1  C8   C7   aromatic  1.387  0.020  1.387
 PW1  C8   F2   single    1.333  0.020  1.333
 PW1  C7   C2   single    1.496  0.020  1.496
 PW1  C2   N3   single    1.491  0.020  1.491
 PW1  C9   C10  aromatic  1.390  0.020  1.390
 PW1  C9   C14  aromatic  1.387  0.020  1.387
 PW1  C10  C11  aromatic  1.387  0.020  1.387
 PW1  C11  C12  aromatic  1.389  0.020  1.389
 PW1  C11  O12  single    1.373  0.020  1.373
 PW1  C12  C13  aromatic  1.386  0.020  1.386
 PW1  C13  C14  aromatic  1.390  0.020  1.390
 PW1  C2   H21  single    0.970  0.020  1.090
 PW1  C2   H22  single    0.970  0.020  1.090
 PW1  N3   H31  single    0.890  0.020  1.040
 PW1  N3   H32  single    0.890  0.020  1.040
 PW1  N3   H33  single    0.890  0.020  1.040
 PW1  C6   H6   single    0.930  0.020  1.080
 PW1  C5   H5   single    0.930  0.020  1.080
 PW1  C12  H12  single    0.930  0.020  1.080
 PW1  C13  H13  single    0.930  0.020  1.080
 PW1  C9   H9   single    0.930  0.020  1.080
 PW1  C10  H10  single    0.930  0.020  1.080
 PW1  C14  H14  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
 PW1  H6   C6   C7   119.24  3.000
 PW1  H6   C6   C5   119.20  3.000
 PW1  C7   C6   C5   121.56  3.000
 PW1  H5   C5   C4   120.29  3.000
 PW1  H5   C5   C6   121.09  3.000
 PW1  C4   C5   C6   118.63  3.000
 PW1  C3   C4   F    117.73  3.000
 PW1  C3   C4   C5   121.90  3.000
 PW1  F    C4   C5   120.36  3.000
 PW1  O12  C3   C8   120.65  3.000
 PW1  O12  C3   C4   121.53  3.000
 PW1  C8   C3   C4   117.76  3.000
 PW1  F2   C8   C7   119.63  3.000
 PW1  F2   C8   C3   118.03  3.000
 PW1  C7   C8   C3   122.33  3.000
 PW1  C2   C7   C8   121.30  3.000
 PW1  C2   C7   C6   120.89  3.000
 PW1  C8   C7   C6   117.81  3.000
 PW1  H22  C2   H21  108.13  3.000
 PW1  H22  C2   N3   106.92  3.000
 PW1  H21  C2   N3   106.46  3.000
 PW1  H22  C2   C7   113.16  3.000
 PW1  H21  C2   C7   110.60  3.000
 PW1  N3   C2   C7   111.28  3.000
 PW1  H33  N3   H32  107.03  3.000
 PW1  H33  N3   H31  106.78  3.000
 PW1  H32  N3   H31  107.27  3.000
 PW1  H33  N3   C2   110.98  3.000
 PW1  H32  N3   C2   111.88  3.000
 PW1  H31  N3   C2   112.59  3.000
 PW1  H13  C13  C14  120.18  3.000
 PW1  H13  C13  C12  119.22  3.000
 PW1  C14  C13  C12  120.60  3.000
 PW1  H12  C12  C11  119.97  3.000
 PW1  H12  C12  C13  120.67  3.000
 PW1  C11  C12  C13  119.36  3.000
 PW1  O12  C11  C10  123.24  3.000
 PW1  O12  C11  C12  115.90  3.000
 PW1  C10  C11  C12  120.86  3.000
 PW1  H10  C10  C9   119.33  3.000
 PW1  H10  C10  C11  121.64  3.000
 PW1  C9   C10  C11  119.02  3.000
 PW1  C11  O12  C3   118.85  3.000
 PW1  H9   C9   C14  120.20  3.000
 PW1  H9   C9   C10  118.94  3.000
 PW1  C14  C9   C10  120.85  3.000
 PW1  H14  C14  C9   120.39  3.000
 PW1  H14  C14  C13  120.30  3.000
 PW1  C9   C14  C13  119.31  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
 PW1  CONST_01  C3   C4   C5   C6     0.00   0.0  0
 PW1  CONST_02  C3   C8   C7   C6     0.00   0.0  0
 PW1  CONST_03  C8   C7   C6   C5     0.00   0.0  0
 PW1  CONST_04  C8   C3   C4   C5     0.00   0.0  0
 PW1  CONST_05  C7   C6   C5   C4     0.00   0.0  0
 PW1  CONST_06  C7   C8   C3   C4     0.00   0.0  0
 PW1  CONST_07  C10  C11  C12  C13    0.00   0.0  0
 PW1  CONST_08  C10  C9   C14  C13    0.00   0.0  0
 PW1  CONST_09  C9   C10  C11  C12    0.00   0.0  0
 PW1  CONST_10  C9   C14  C13  C12    0.00   0.0  0
 PW1  CONST_11  C14  C9   C10  C11    0.00   0.0  0
 PW1  CONST_12  C14  C13  C12  C11    0.00   0.0  0
 PW1  CONST_13  F    C4   C5   C6   180.00   0.0  0
 PW1  CONST_14  F2   C8   C7   C6   180.00   0.0  0
 PW1  CONST_15  C2   C7   C6   C5   180.00   0.0  0
 PW1  CONST_16  O12  C3   C4   C5   180.00   0.0  0
 PW1  CONST_17  F2   C8   C3   C4   180.00   0.0  0
 PW1  CONST_18  C8   C3   C4   F    180.00   0.0  0
 PW1  CONST_19  C2   C7   C8   C3   180.00   0.0  0
 PW1  CONST_20  O12  C3   C8   C7   180.00   0.0  0
 PW1  CONST_21  O12  C11  C12  C13  180.00   0.0  0
 PW1  CONST_22  C9   C10  C11  O12  180.00   0.0  0
 PW1  CONST_23  H6   C6   C5   C4   180.00   0.0  0
 PW1  CONST_24  H5   C5   C4   C3   180.00   0.0  0
 PW1  CONST_25  H9   C9   C14  C13  180.00   0.0  0
 PW1  CONST_26  H10  C10  C11  C12  180.00   0.0  0
 PW1  CONST_27  H14  C14  C13  C12  180.00   0.0  0
 PW1  CONST_28  H13  C13  C12  C11  180.00   0.0  0
 PW1  CONST_29  H12  C12  C11  C10  180.00   0.0  0
 PW1  Var_01    C10  C11  O12  C3    14.15  30.0  2
 PW1  Var_02    N3   C2   C7   C6   -95.88  30.0  2
 PW1  Var_03    H31  N3   C2   C7   -63.98  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
 PW1  plan-1  C6   0.020
 PW1  plan-1  C5   0.020
 PW1  plan-1  C4   0.020
 PW1  plan-1  F    0.020
 PW1  plan-1  C3   0.020
 PW1  plan-1  C8   0.020
 PW1  plan-1  C7   0.020
 PW1  plan-1  C2   0.020
 PW1  plan-1  O12  0.020
 PW1  plan-1  F2   0.020
 PW1  plan-1  H6   0.020
 PW1  plan-1  H5   0.020
 PW1  plan-2  C13  0.020
 PW1  plan-2  C12  0.020
 PW1  plan-2  C11  0.020
 PW1  plan-2  C10  0.020
 PW1  plan-2  O12  0.020
 PW1  plan-2  C9   0.020
 PW1  plan-2  C14  0.020
 PW1  plan-2  H13  0.020
 PW1  plan-2  H14  0.020
 PW1  plan-2  H9   0.020
 PW1  plan-2  H10  0.020
 PW1  plan-2  H12  0.020

