# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Apr 16 14:08:51 2020
#   Inital geometry file: a 119 line input string
#   Ligand name: (3-chloranyl-4-phenyl-phenyl)methyl-(3-phenylpropyl)azanium
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Clc1cc(C[NH2+]CCCc2ccccc2)ccc1c3ccccc3
#
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
 B5W  B5W  (3-chloranyl-4-phenyl-phenyl)methyl-(3-phenylpropyl)azanium  ligand  47  24  .  2021-08-06  2021-08-06  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_B5W
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
 B5W  C2   C   CR6   0   0.056   0.9481  -1.3309   0.7279
 B5W  C3   C   CH2   0  -0.381  -0.4059  -1.7987   1.1644
 B5W  C4   C   CH2   0  -0.290  -2.8548  -1.3864   0.9039
 B5W  C5   C   CH2   0  -0.460  -3.8905  -0.5162   0.2209
 B5W  C6   C   CH2   0  -0.514  -5.3032  -0.9519   0.6143
 B5W  C9   C   CR16  0  -0.239  -7.7294   0.4975  -1.9219
 B5W  C10  C   CR16  0  -0.272  -8.2357   1.5950  -1.2368
 B5W  C11  C   CR16  0  -0.239  -7.7991   1.8565   0.0552
 B5W  C12  C   CR16  0  -0.311  -6.8614   1.0258   0.6550
 B5W  C13  C   CR16  0  -0.258   1.5158  -1.8060  -0.4486
 B5W  C14  C   CR16  0  -0.295   2.7523  -1.3400  -0.8591
 B5W  C21  C   CR16  0  -0.282   5.0342   1.4111  -0.8494
 B5W  CL   CL  CL    0  -0.115   3.7237   1.1673   2.0933
 B5W  C    C   CR6   0  -0.107   2.8818   0.0543   1.0677
 B5W  C15  C   CR6   0   0.153   3.4635  -0.3962  -0.1174
 B5W  C16  C   CR6   0   0.059   4.7840   0.0624  -0.5993
 B5W  C20  C   CR16  0  -0.243   6.2666   1.8160  -1.3396
 B5W  C19  C   CR16  0  -0.261   7.2653   0.8812  -1.5825
 B5W  C18  C   CR16  0  -0.242   7.0228  -0.4635  -1.3388
 B5W  C17  C   CR16  0  -0.290   5.7878  -0.8704  -0.8528
 B5W  C1   C   CR16  0  -0.218   1.6409  -0.3983   1.4880
 B5W  N    N   NT2   1  -0.660  -1.4756  -0.9830   0.5156
 B5W  C7   C   CR6   0   0.132  -6.3479  -0.0778  -0.0219
 B5W  C8   C   CR16  0  -0.308  -6.7936  -0.3309  -1.3175
 B5W  H1   H   HCH2  0   0.321  -0.5866  -2.8339   0.8821
 B5W  H2   H   HCH2  0   0.320  -0.5442  -1.7001   2.2393
 B5W  H3   H   HCH2  0   0.296  -2.9138  -1.3017   1.9882
 B5W  H4   H   HCH2  0   0.296  -2.9641  -2.4350   0.6311
 B5W  H5   H   HCH2  0   0.261  -3.7393   0.5297   0.5010
 B5W  H6   H   HCH2  0   0.259  -3.7761  -0.5812  -0.8644
 B5W  H7   H   HCH2  0   0.255  -5.4556  -1.9920   0.3161
 B5W  H8   H   HCH2  0   0.254  -5.4026  -0.9172   1.7019
 B5W  H10  H   HCR6  0   0.254  -8.9677   2.2396  -1.7062
 B5W  H11  H   HCR6  0   0.254  -8.1913   2.7061   0.5996
 B5W  H12  H   HCR6  0   0.248  -6.5264   1.2352   1.6644
 B5W  H13  H   HCR6  0   0.273   0.9937  -2.5416  -1.0482
 B5W  H14  H   HCR6  0   0.271   3.1809  -1.7069  -1.7827
 B5W  H15  H   HCR6  0   0.257   4.2590   2.1471  -0.6784
 B5W  H16  H   HCR6  0   0.260   6.4465   2.8649  -1.5358
 B5W  H17  H   HCR6  0   0.260   8.2266   1.2009  -1.9629
 B5W  H18  H   HCR6  0   0.260   7.7944  -1.1990  -1.5252
 B5W  H19  H   HCR6  0   0.258   5.6058  -1.9204  -0.6592
 B5W  H20  H   HCR6  0   0.287   1.2208  -0.0326   2.4164
 B5W  H21  H   HNT2  0   0.471  -1.3349   0.0028   0.7455
 B5W  H22  H   HNT2  0   0.470  -1.3784  -1.0436  -0.5000
 B5W  H23  H   HCR6  0   0.247  -6.4069  -1.1869  -1.8591
 B5W  H9   H   HCR6  0   0.254  -8.0666   0.2840  -2.9281

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
 B5W  C14  C13  aromatic  1.384  0.020  1.384
 B5W  C14  C15  aromatic  1.395  0.020  1.395
 B5W  C18  C19  aromatic  1.388  0.020  1.388
 B5W  C18  C17  aromatic  1.388  0.020  1.388
 B5W  C13  C2   aromatic  1.390  0.020  1.390
 B5W  C19  C20  aromatic  1.389  0.020  1.389
 B5W  C17  C16  aromatic  1.393  0.020  1.393
 B5W  C20  C21  aromatic  1.387  0.020  1.387
 B5W  C16  C21  aromatic  1.394  0.020  1.394
 B5W  C16  C15  single    1.479  0.020  1.479
 B5W  C15  C    aromatic  1.395  0.020  1.395
 B5W  C2   C3   single    1.498  0.020  1.498
 B5W  C2   C1   aromatic  1.388  0.020  1.388
 B5W  C3   N    single    1.494  0.020  1.494
 B5W  C    C1   aromatic  1.386  0.020  1.386
 B5W  C    CL   single    1.732  0.020  1.732
 B5W  C4   N    single    1.488  0.020  1.488
 B5W  C4   C5   single    1.515  0.020  1.515
 B5W  C6   C5   single    1.530  0.020  1.530
 B5W  C6   C7   single    1.503  0.020  1.503
 B5W  C7   C8   aromatic  1.393  0.020  1.393
 B5W  C7   C12  aromatic  1.393  0.020  1.393
 B5W  C8   C9   aromatic  1.388  0.020  1.388
 B5W  C12  C11  aromatic  1.389  0.020  1.389
 B5W  C9   C10  aromatic  1.389  0.020  1.389
 B5W  C11  C10  aromatic  1.389  0.020  1.389
 B5W  C3   H1   single    0.970  0.020  1.090
 B5W  C3   H2   single    0.970  0.020  1.090
 B5W  C4   H3   single    0.970  0.020  1.090
 B5W  C4   H4   single    0.970  0.020  1.090
 B5W  C5   H5   single    0.970  0.020  1.090
 B5W  C5   H6   single    0.970  0.020  1.090
 B5W  C6   H7   single    0.970  0.020  1.090
 B5W  C6   H8   single    0.970  0.020  1.090
 B5W  C9   H9   single    0.930  0.020  1.080
 B5W  C10  H10  single    0.930  0.020  1.080
 B5W  C11  H11  single    0.930  0.020  1.080
 B5W  C12  H12  single    0.930  0.020  1.080
 B5W  C13  H13  single    0.930  0.020  1.080
 B5W  C14  H14  single    0.930  0.020  1.080
 B5W  C21  H15  single    0.930  0.020  1.080
 B5W  C20  H16  single    0.930  0.020  1.080
 B5W  C19  H17  single    0.930  0.020  1.080
 B5W  C18  H18  single    0.930  0.020  1.080
 B5W  C17  H19  single    0.930  0.020  1.080
 B5W  C1   H20  single    0.930  0.020  1.080
 B5W  N    H21  single    0.890  0.020  1.040
 B5W  N    H22  single    0.890  0.020  1.040
 B5W  C8   H23  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
 B5W  C1   C2   C13  119.29  3.000
 B5W  C1   C2   C3   120.09  3.000
 B5W  C13  C2   C3   120.61  3.000
 B5W  H2   C3   H1   108.75  3.000
 B5W  H2   C3   N    106.77  3.000
 B5W  H1   C3   N    106.73  3.000
 B5W  H2   C3   C2   111.99  3.000
 B5W  H1   C3   C2   111.82  3.000
 B5W  N    C3   C2   110.51  3.000
 B5W  H4   C4   H3   108.59  3.000
 B5W  H4   C4   N    106.78  3.000
 B5W  H3   C4   N    106.79  3.000
 B5W  H4   C4   C5   111.80  3.000
 B5W  H3   C4   C5   111.53  3.000
 B5W  N    C4   C5   111.10  3.000
 B5W  H6   C5   H5   107.26  3.000
 B5W  H6   C5   C6   109.57  3.000
 B5W  H5   C5   C6   109.53  3.000
 B5W  H6   C5   C4   109.98  3.000
 B5W  H5   C5   C4   109.84  3.000
 B5W  C6   C5   C4   110.59  3.000
 B5W  H8   C6   H7   106.80  3.000
 B5W  H8   C6   C7   109.85  3.000
 B5W  H7   C6   C7   109.94  3.000
 B5W  H8   C6   C5   109.32  3.000
 B5W  H7   C6   C5   109.25  3.000
 B5W  C7   C6   C5   111.55  3.000
 B5W  H9   C9   C8   119.80  3.000
 B5W  H9   C9   C10  120.05  3.000
 B5W  C8   C9   C10  120.15  3.000
 B5W  H10  C10  C11  120.27  3.000
 B5W  H10  C10  C9   120.20  3.000
 B5W  C11  C10  C9   119.54  3.000
 B5W  H11  C11  C12  119.79  3.000
 B5W  H11  C11  C10  120.11  3.000
 B5W  C12  C11  C10  120.09  3.000
 B5W  H12  C12  C7   119.45  3.000
 B5W  H12  C12  C11  119.68  3.000
 B5W  C7   C12  C11  120.86  3.000
 B5W  H13  C13  C14  119.68  3.000
 B5W  H13  C13  C2   120.25  3.000
 B5W  C14  C13  C2   120.07  3.000
 B5W  H14  C14  C15  118.75  3.000
 B5W  H14  C14  C13  119.54  3.000
 B5W  C15  C14  C13  121.71  3.000
 B5W  H15  C21  C20  119.58  3.000
 B5W  H15  C21  C16  120.06  3.000
 B5W  C20  C21  C16  120.35  3.000
 B5W  C1   C    C15  121.70  3.000
 B5W  C1   C    CL   117.74  3.000
 B5W  C15  C    CL   120.53  3.000
 B5W  C16  C15  C    123.31  3.000
 B5W  C    C15  C14  117.23  3.000
 B5W  C16  C15  C14  119.46  3.000
 B5W  C17  C16  C15  119.67  3.000
 B5W  C15  C16  C21  121.24  3.000
 B5W  C17  C16  C21  119.05  3.000
 B5W  H16  C20  C19  120.06  3.000
 B5W  H16  C20  C21  119.66  3.000
 B5W  C19  C20  C21  120.27  3.000
 B5W  H17  C19  C18  120.21  3.000
 B5W  H17  C19  C20  120.08  3.000
 B5W  C18  C19  C20  119.71  3.000
 B5W  H18  C18  C17  119.69  3.000
 B5W  H18  C18  C19  120.25  3.000
 B5W  C17  C18  C19  120.06  3.000
 B5W  H19  C17  C18  119.75  3.000
 B5W  H19  C17  C16  119.69  3.000
 B5W  C18  C17  C16  120.55  3.000
 B5W  H20  C1   C    119.81  3.000
 B5W  H20  C1   C2   120.18  3.000
 B5W  C    C1   C2   120.00  3.000
 B5W  H22  N    H21  105.53  3.000
 B5W  H22  N    C4   109.35  3.000
 B5W  H21  N    C4   109.29  3.000
 B5W  H22  N    C3   109.34  3.000
 B5W  H21  N    C3   109.30  3.000
 B5W  C4   N    C3   113.72  3.000
 B5W  C8   C7   C12  118.55  3.000
 B5W  C12  C7   C6   120.75  3.000
 B5W  C8   C7   C6   120.68  3.000
 B5W  H23  C8   C7   119.59  3.000
 B5W  H23  C8   C9   119.61  3.000
 B5W  C7   C8   C9   120.80  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
 B5W  CONST_01  C15  C14  C13  C2      0.00   0.0  0
 B5W  CONST_02  C15  C    C1   C2      0.00   0.0  0
 B5W  CONST_03  C12  C7   C8   C9      0.00   0.0  0
 B5W  CONST_04  C12  C11  C10  C9      0.00   0.0  0
 B5W  CONST_05  C7   C8   C9   C10     0.00   0.0  0
 B5W  CONST_06  C7   C12  C11  C10     0.00   0.0  0
 B5W  CONST_07  C8   C7   C12  C11     0.00   0.0  0
 B5W  CONST_08  C8   C9   C10  C11     0.00   0.0  0
 B5W  CONST_09  C16  C15  C14  C13   180.00   0.0  0
 B5W  CONST_10  C    C15  C14  C13     0.00   0.0  0
 B5W  CONST_11  C    C1   C2   C13     0.00   0.0  0
 B5W  CONST_12  C1   C2   C13  C14     0.00   0.0  0
 B5W  CONST_15  C1   C    C15  C14     0.00   0.0  0
 B5W  CONST_16  C18  C19  C20  C21     0.00   0.0  0
 B5W  CONST_17  C18  C17  C16  C21     0.00   0.0  0
 B5W  CONST_20  C18  C17  C16  C15   180.00   0.0  0
 B5W  CONST_21  C20  C21  C16  C15   180.00   0.0  0
 B5W  CONST_22  C19  C18  C17  C16     0.00   0.0  0
 B5W  CONST_23  C19  C20  C21  C16     0.00   0.0  0
 B5W  CONST_24  C1   C    C15  C16   180.00   0.0  0
 B5W  CONST_25  C17  C18  C19  C20     0.00   0.0  0
 B5W  CONST_26  C17  C16  C21  C20     0.00   0.0  0
 B5W  CONST_27  CL   C    C1   C2    180.00   0.0  0
 B5W  CONST_28  C14  C13  C2   C3    180.00   0.0  0
 B5W  CONST_29  C    C1   C2   C3    180.00   0.0  0
 B5W  CONST_30  C9   C8   C7   C6    180.00   0.0  0
 B5W  CONST_31  C11  C12  C7   C6    180.00   0.0  0
 B5W  CONST_32  CL   C    C15  C14   180.00   0.0  0
 B5W  CONST_33  C16  C15  C    CL      0.00   0.0  0
 B5W  CONST_34  H14  C14  C13  C2    180.00   0.0  0
 B5W  CONST_35  H11  C11  C10  C9    180.00   0.0  0
 B5W  CONST_36  H23  C8   C9   C10   180.00   0.0  0
 B5W  CONST_37  H12  C12  C11  C10   180.00   0.0  0
 B5W  CONST_38  H9   C9   C10  C11   180.00   0.0  0
 B5W  CONST_39  H10  C10  C11  C12   180.00   0.0  0
 B5W  CONST_40  H20  C1   C2   C13   180.00   0.0  0
 B5W  CONST_41  H17  C19  C20  C21   180.00   0.0  0
 B5W  CONST_42  H19  C17  C16  C21   180.00   0.0  0
 B5W  CONST_43  H13  C13  C14  C15   180.00   0.0  0
 B5W  CONST_44  H15  C21  C16  C15     0.00   0.0  0
 B5W  CONST_45  H18  C18  C17  C16   180.00   0.0  0
 B5W  CONST_46  H16  C20  C21  C16   180.00   0.0  0
 B5W  Var_01    C8   C7   C6   C5     84.31  30.0  2
 B5W  Var_02    N    C3   C2   C13   -85.24  30.0  2
 B5W  Var_03    C4   N    C3   C2   -179.84  30.0  3
 B5W  Var_04    C7   C6   C5   C4    178.42  30.0  1
 B5W  Var_05    C5   C4   N    C3    179.60  30.0  1
 B5W  Var_06    N    C4   C5   C6    179.29  30.0  1

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
 B5W  plan-1  C2   0.020
 B5W  plan-1  C3   0.020
 B5W  plan-1  C13  0.020
 B5W  plan-1  C14  0.020
 B5W  plan-1  CL   0.020
 B5W  plan-1  C    0.020
 B5W  plan-1  C15  0.020
 B5W  plan-1  C16  0.020
 B5W  plan-1  C1   0.020
 B5W  plan-1  H13  0.020
 B5W  plan-1  H14  0.020
 B5W  plan-1  H20  0.020
 B5W  plan-2  C21  0.020
 B5W  plan-2  C15  0.020
 B5W  plan-2  C16  0.020
 B5W  plan-2  C20  0.020
 B5W  plan-2  C19  0.020
 B5W  plan-2  C18  0.020
 B5W  plan-2  C17  0.020
 B5W  plan-2  H15  0.020
 B5W  plan-2  H16  0.020
 B5W  plan-2  H17  0.020
 B5W  plan-2  H18  0.020
 B5W  plan-2  H19  0.020
 B5W  plan-3  C6   0.020
 B5W  plan-3  C9   0.020
 B5W  plan-3  C10  0.020
 B5W  plan-3  C11  0.020
 B5W  plan-3  C12  0.020
 B5W  plan-3  C7   0.020
 B5W  plan-3  C8   0.020
 B5W  plan-3  H10  0.020
 B5W  plan-3  H11  0.020
 B5W  plan-3  H12  0.020
 B5W  plan-3  H23  0.020
 B5W  plan-3  H9   0.020

