# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Jul 30 11:17:34 2022
#   Inital geometry file: a 101 line input string
#   Ligand name: methyl(triphenyl)phosphanium
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: C[P+](c1ccccc1)(c2ccccc2)c3ccccc3
#
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
 B5J  B5J  "methyltriphenylphosphonium"
  ligand  38  20  .  2022-09-16  2022-09-16
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_B5J
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
 B5J  C10  C  CR16  0  -0.268   -9.7895  28.7320  23.8304
 B5J  C13  C  CR16  0  -0.231   -9.0648  30.5377  21.8406
 B5J  C15  C  CR6   0  -0.185  -11.6103  26.1731  22.2289
 B5J  C17  C  CR16  0  -0.231  -13.3539  24.5220  22.3109
 B5J  C20  C  CR16  0  -0.242  -12.5609  27.1899  22.2596
 B5J  C01  C  CH3   0  -0.854   -8.9650  25.5533  23.3243
 B5J  C03  C  CR6   0  -0.185   -9.2521  26.2168  20.4797
 B5J  C04  C  CR16  0  -0.266   -7.8750  26.1667  20.2572
 B5J  C05  C  CR16  0  -0.231   -7.3973  25.9250  18.9799
 B5J  C06  C  CR16  0  -0.239   -8.2858  25.7350  17.9284
 B5J  C07  C  CR16  0  -0.232   -9.6543  25.7883  18.1506
 B5J  C08  C  CR16  0  -0.243  -10.1433  26.0311  19.4260
 B5J  C09  C  CR6   0  -0.183   -9.6072  28.2979  22.5165
 B5J  C11  C  CR16  0  -0.231   -9.6056  30.0690  24.1403
 B5J  C12  C  CR16  0  -0.240   -9.2411  30.9701  23.1470
 B5J  C14  C  CR16  0  -0.245   -9.2485  29.2003  21.5192
 B5J  C16  C  CR16  0  -0.266  -12.0062  24.8352  22.2505
 B5J  C18  C  CR16  0  -0.239  -14.3034  25.5358  22.3480
 B5J  C19  C  CR16  0  -0.233  -13.9084  26.8654  22.3207
 B5J  P02  P  P     1   0.931   -9.8609  26.5635  22.1315
 B5J  H1   H  HCR6  0   0.284  -10.0797  28.0394  24.6110
 B5J  H2   H  HCR6  0   0.275   -8.7822  31.2392  21.0675
 B5J  H3   H  HCR6  0   0.275  -13.6629  23.4856  22.3300
 B5J  H4   H  HCR6  0   0.283  -12.2616  28.2296  22.2372
 B5J  H5   H  HCH3  0   0.312   -9.3973  25.6883  24.3143
 B5J  H6   H  HCH3  0   0.311   -9.0340  24.5045  23.0407
 B5J  H7   H  HCH3  0   0.312   -7.9187  25.8531  23.3458
 B5J  H8   H  HCR6  0   0.284   -7.1718  26.3192  21.0668
 B5J  H9   H  HCR6  0   0.275   -6.3306  25.8844  18.8061
 B5J  H10  H  HCR6  0   0.276   -7.9085  25.5440  16.9324
 B5J  H11  H  HCR6  0   0.275  -10.3455  25.6401  17.3320
 B5J  H12  H  HCR6  0   0.283  -11.2123  26.0715  19.5901
 B5J  H13  H  HCR6  0   0.275   -9.7456  30.4073  25.1580
 B5J  H14  H  HCR6  0   0.276   -9.0943  32.0132  23.3939
 B5J  H15  H  HCR6  0   0.283   -9.1087  28.8724  20.4975
 B5J  H16  H  HCR6  0   0.284  -11.2757  24.0365  22.2149
 B5J  H17  H  HCR6  0   0.276  -15.3553  25.2871  22.3983
 B5J  H18  H  HCR6  0   0.275  -14.6474  27.6546  22.3480

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
 B5J  C06  C07  aromatic  1.387  0.020  1.387
 B5J  C06  C05  aromatic  1.390  0.020  1.390
 B5J  C07  C08  aromatic  1.387  0.020  1.387
 B5J  C05  C04  aromatic  1.385  0.020  1.385
 B5J  C08  C03  aromatic  1.392  0.020  1.392
 B5J  C04  C03  aromatic  1.396  0.020  1.396
 B5J  C03  P02  single    1.794  0.020  1.794
 B5J  C14  C13  aromatic  1.388  0.020  1.388
 B5J  C14  C09  aromatic  1.392  0.020  1.392
 B5J  C16  C17  aromatic  1.385  0.020  1.385
 B5J  C16  C15  aromatic  1.395  0.020  1.395
 B5J  C17  C18  aromatic  1.390  0.020  1.390
 B5J  C13  C12  aromatic  1.387  0.020  1.387
 B5J  P02  C15  single    1.795  0.020  1.795
 B5J  P02  C09  single    1.795  0.020  1.795
 B5J  P02  C01  single    1.802  0.020  1.802
 B5J  C15  C20  aromatic  1.392  0.020  1.392
 B5J  C18  C19  aromatic  1.387  0.020  1.387
 B5J  C09  C10  aromatic  1.396  0.020  1.396
 B5J  C20  C19  aromatic  1.387  0.020  1.387
 B5J  C12  C11  aromatic  1.390  0.020  1.390
 B5J  C10  C11  aromatic  1.385  0.020  1.385
 B5J  C10  H1   single    0.930  0.020  1.080
 B5J  C13  H2   single    0.930  0.020  1.080
 B5J  C17  H3   single    0.930  0.020  1.080
 B5J  C20  H4   single    0.930  0.020  1.080
 B5J  C01  H5   single    0.970  0.020  1.090
 B5J  C01  H6   single    0.970  0.020  1.090
 B5J  C01  H7   single    0.970  0.020  1.090
 B5J  C04  H8   single    0.930  0.020  1.080
 B5J  C05  H9   single    0.930  0.020  1.080
 B5J  C06  H10  single    0.930  0.020  1.080
 B5J  C07  H11  single    0.930  0.020  1.080
 B5J  C08  H12  single    0.930  0.020  1.080
 B5J  C11  H13  single    0.930  0.020  1.080
 B5J  C12  H14  single    0.930  0.020  1.080
 B5J  C14  H15  single    0.930  0.020  1.080
 B5J  C16  H16  single    0.930  0.020  1.080
 B5J  C18  H17  single    0.930  0.020  1.080
 B5J  C19  H18  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
 B5J  H1   C10  C11  119.45  3.000
 B5J  H1   C10  C09  120.97  3.000
 B5J  C11  C10  C09  119.58  3.000
 B5J  H2   C13  C14  119.61  3.000
 B5J  H2   C13  C12  120.28  3.000
 B5J  C14  C13  C12  120.11  3.000
 B5J  P02  C15  C16  119.07  3.000
 B5J  P02  C15  C20  120.51  3.000
 B5J  C16  C15  C20  120.41  3.000
 B5J  H3   C17  C18  120.22  3.000
 B5J  H3   C17  C16  119.70  3.000
 B5J  C18  C17  C16  120.07  3.000
 B5J  H4   C20  C19  119.62  3.000
 B5J  H4   C20  C15  120.82  3.000
 B5J  C19  C20  C15  119.56  3.000
 B5J  H7   C01  H6   109.36  3.000
 B5J  H7   C01  H5   109.24  3.000
 B5J  H6   C01  H5   109.34  3.000
 B5J  H7   C01  P02  109.67  3.000
 B5J  H6   C01  P02  109.65  3.000
 B5J  H5   C01  P02  109.58  3.000
 B5J  P02  C03  C08  120.35  3.000
 B5J  P02  C03  C04  119.24  3.000
 B5J  C08  C03  C04  120.40  3.000
 B5J  H8   C04  C05  119.34  3.000
 B5J  H8   C04  C03  121.08  3.000
 B5J  C05  C04  C03  119.58  3.000
 B5J  H9   C05  C06  120.25  3.000
 B5J  H9   C05  C04  119.67  3.000
 B5J  C06  C05  C04  120.08  3.000
 B5J  H10  C06  C07  119.87  3.000
 B5J  H10  C06  C05  119.85  3.000
 B5J  C07  C06  C05  120.28  3.000
 B5J  H11  C07  C08  119.64  3.000
 B5J  H11  C07  C06  120.26  3.000
 B5J  C08  C07  C06  120.10  3.000
 B5J  H12  C08  C07  119.61  3.000
 B5J  H12  C08  C03  120.83  3.000
 B5J  C07  C08  C03  119.57  3.000
 B5J  P02  C09  C14  120.62  3.000
 B5J  P02  C09  C10  118.95  3.000
 B5J  C14  C09  C10  120.43  3.000
 B5J  H13  C11  C12  120.24  3.000
 B5J  H13  C11  C10  119.70  3.000
 B5J  C12  C11  C10  120.06  3.000
 B5J  H14  C12  C11  119.84  3.000
 B5J  H14  C12  C13  119.88  3.000
 B5J  C11  C12  C13  120.28  3.000
 B5J  H15  C14  C09  120.88  3.000
 B5J  H15  C14  C13  119.58  3.000
 B5J  C09  C14  C13  119.54  3.000
 B5J  H16  C16  C17  119.41  3.000
 B5J  H16  C16  C15  121.01  3.000
 B5J  C17  C16  C15  119.58  3.000
 B5J  H17  C18  C19  119.87  3.000
 B5J  H17  C18  C17  119.85  3.000
 B5J  C19  C18  C17  120.27  3.000
 B5J  H18  C19  C18  120.28  3.000
 B5J  H18  C19  C20  119.61  3.000
 B5J  C18  C19  C20  120.11  3.000
 B5J  C09  P02  C03  109.65  3.000
 B5J  C09  P02  C01  109.24  3.000
 B5J  C03  P02  C01  109.42  3.000
 B5J  C01  P02  C15  109.07  3.000
 B5J  C09  P02  C15  109.65  3.000
 B5J  C03  P02  C15  109.79  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
 B5J  CONST_01  C13  C14  C09  C10     0.00   0.0  0
 B5J  CONST_02  C13  C12  C11  C10     0.00   0.0  0
 B5J  CONST_03  C18  C17  C16  C15     0.00   0.0  0
 B5J  CONST_04  C18  C19  C20  C15     0.00   0.0  0
 B5J  CONST_05  C20  C15  C16  C17     0.00   0.0  0
 B5J  CONST_06  C20  C19  C18  C17     0.00   0.0  0
 B5J  CONST_07  C06  C07  C08  C03     0.00   0.0  0
 B5J  CONST_08  C06  C05  C04  C03     0.00   0.0  0
 B5J  CONST_09  C07  C06  C05  C04     0.00   0.0  0
 B5J  CONST_10  C07  C08  C03  C04     0.00   0.0  0
 B5J  CONST_11  C08  C07  C06  C05     0.00   0.0  0
 B5J  CONST_12  C08  C03  C04  C05     0.00   0.0  0
 B5J  CONST_13  C12  C13  C14  C09     0.00   0.0  0
 B5J  CONST_14  C12  C11  C10  C09     0.00   0.0  0
 B5J  CONST_15  C14  C13  C12  C11     0.00   0.0  0
 B5J  CONST_16  C14  C09  C10  C11     0.00   0.0  0
 B5J  CONST_17  C19  C18  C17  C16     0.00   0.0  0
 B5J  CONST_18  C19  C20  C15  C16     0.00   0.0  0
 B5J  CONST_19  P02  C09  C14  C13   180.00   0.0  0
 B5J  CONST_20  P02  C15  C16  C17   180.00   0.0  0
 B5J  CONST_21  P02  C03  C04  C05   180.00   0.0  0
 B5J  CONST_22  P02  C03  C08  C07   180.00   0.0  0
 B5J  CONST_23  P02  C09  C10  C11   180.00   0.0  0
 B5J  CONST_24  P02  C15  C20  C19   180.00   0.0  0
 B5J  CONST_25  H15  C14  C09  C10   180.00   0.0  0
 B5J  CONST_26  H14  C12  C11  C10   180.00   0.0  0
 B5J  CONST_27  H13  C11  C12  C13   180.00   0.0  0
 B5J  CONST_28  H3   C17  C16  C15   180.00   0.0  0
 B5J  CONST_29  H18  C19  C20  C15   180.00   0.0  0
 B5J  CONST_30  H18  C19  C18  C17   180.00   0.0  0
 B5J  CONST_31  H16  C16  C15  C20   180.00   0.0  0
 B5J  CONST_32  H17  C18  C19  C20   180.00   0.0  0
 B5J  CONST_33  H11  C07  C08  C03   180.00   0.0  0
 B5J  CONST_34  H9   C05  C04  C03   180.00   0.0  0
 B5J  CONST_35  H10  C06  C05  C04   180.00   0.0  0
 B5J  CONST_36  H12  C08  C03  C04   180.00   0.0  0
 B5J  CONST_37  H11  C07  C06  C05   180.00   0.0  0
 B5J  CONST_38  H12  C08  C07  C06   180.00   0.0  0
 B5J  CONST_39  H8   C04  C05  C06   180.00   0.0  0
 B5J  CONST_40  H9   C05  C06  C07   180.00   0.0  0
 B5J  CONST_41  H10  C06  C07  C08   180.00   0.0  0
 B5J  CONST_42  H8   C04  C03  C08   180.00   0.0  0
 B5J  CONST_43  H2   C13  C14  C09   180.00   0.0  0
 B5J  CONST_44  H13  C11  C10  C09   180.00   0.0  0
 B5J  CONST_45  H2   C13  C12  C11   180.00   0.0  0
 B5J  CONST_46  H15  C14  C13  C12   180.00   0.0  0
 B5J  CONST_47  H1   C10  C11  C12   180.00   0.0  0
 B5J  CONST_48  H14  C12  C13  C14   180.00   0.0  0
 B5J  CONST_49  H1   C10  C09  C14   180.00   0.0  0
 B5J  CONST_50  H17  C18  C17  C16   180.00   0.0  0
 B5J  CONST_51  H4   C20  C15  C16   180.00   0.0  0
 B5J  CONST_52  H16  C16  C17  C18   180.00   0.0  0
 B5J  CONST_53  H4   C20  C19  C18   180.00   0.0  0
 B5J  CONST_54  H3   C17  C18  C19   180.00   0.0  0
 B5J  Var_01    C03  P02  C09  C10  -168.77  30.0  2
 B5J  Var_02    C15  P02  C09  C10    70.62  30.0  2
 B5J  Var_03    C08  C03  P02  C15    15.42  30.0  3
 B5J  Var_04    C04  C03  P02  C15  -166.07  30.0  3
 B5J  Var_05    C14  C09  P02  C15  -108.69  30.0  2
 B5J  Var_06    C03  P02  C15  C20  -105.83  30.0  2
 B5J  Var_07    C09  P02  C15  C20    14.69  30.0  2
 B5J  Var_08    C16  C15  P02  C03    73.09  30.0  2
 B5J  Var_09    C14  C09  P02  C03    11.92  30.0  2
 B5J  Var_10    C09  P02  C03  C04    73.40  30.0  2
 B5J  Var_11    C09  P02  C03  C08  -105.11  30.0  2
 B5J  Var_12    C16  C15  P02  C09  -166.38  30.0  2
 B5J  Var_13    C01  P02  C09  C10   -48.87  30.0  2
 B5J  Var_14    C01  P02  C15  C20   134.28  30.0  2
 B5J  Var_15    C08  C03  P02  C01   135.10  30.0  3
 B5J  Var_16    C04  C03  P02  C01   -46.40  30.0  3
 B5J  Var_17    C16  C15  P02  C01   -46.79  30.0  2
 B5J  Var_18    C14  C09  P02  C01   131.82  30.0  2
 B5J  Var_19    H5   C01  P02  C15   -54.36  30.0  3
 B5J  Var_20    H6   C01  P02  C15    65.64  30.0  3
 B5J  Var_21    H7   C01  P02  C15  -174.27  30.0  3
 B5J  Var_22    H5   C01  P02  C03  -174.48  30.0  3
 B5J  Var_23    H6   C01  P02  C03   -54.47  30.0  3
 B5J  Var_24    H7   C01  P02  C03    65.62  30.0  3
 B5J  Var_25    H5   C01  P02  C09    65.48  30.0  3
 B5J  Var_26    H6   C01  P02  C09  -174.52  30.0  3
 B5J  Var_27    H7   C01  P02  C09   -54.43  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
 B5J  plan-1  C03  0.020
 B5J  plan-1  C04  0.020
 B5J  plan-1  C05  0.020
 B5J  plan-1  C06  0.020
 B5J  plan-1  C07  0.020
 B5J  plan-1  C08  0.020
 B5J  plan-1  P02  0.020
 B5J  plan-1  H8   0.020
 B5J  plan-1  H9   0.020
 B5J  plan-1  H10  0.020
 B5J  plan-1  H11  0.020
 B5J  plan-1  H12  0.020
 B5J  plan-2  C10  0.020
 B5J  plan-2  C13  0.020
 B5J  plan-2  C09  0.020
 B5J  plan-2  C11  0.020
 B5J  plan-2  C12  0.020
 B5J  plan-2  C14  0.020
 B5J  plan-2  P02  0.020
 B5J  plan-2  H1   0.020
 B5J  plan-2  H2   0.020
 B5J  plan-2  H13  0.020
 B5J  plan-2  H14  0.020
 B5J  plan-2  H15  0.020
 B5J  plan-3  C15  0.020
 B5J  plan-3  C17  0.020
 B5J  plan-3  C20  0.020
 B5J  plan-3  C16  0.020
 B5J  plan-3  C18  0.020
 B5J  plan-3  C19  0.020
 B5J  plan-3  P02  0.020
 B5J  plan-3  H3   0.020
 B5J  plan-3  H4   0.020
 B5J  plan-3  H16  0.020
 B5J  plan-3  H17  0.020
 B5J  plan-3  H18  0.020

