# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri May  8 02:41:46 2020
#   Inital geometry file: a 87 line input string
#   Ligand name: (3-chloranyl-4-phenyl-phenyl)methyl-ethyl-azanium
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC[NH2+]Cc1ccc(c(Cl)c1)c2ccccc2
#
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
 J2P  J2P  (3-chloranyl-4-phenyl-phenyl)methyl-ethyl-azanium  ligand  34  17  .  2021-08-12  2021-08-12  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_J2P
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
 J2P  C1   C   CH2   0  -0.305   5.5843  -0.1949   0.1635
 J2P  C2   C   CH2   0  -0.383   3.3473  -0.3987  -0.9370
 J2P  C3   C   CR6   0   0.058   1.8717  -0.3891  -0.6803
 J2P  C4   C   CR16  0  -0.256   1.2066  -1.5647  -0.3536
 J2P  C5   C   CR16  0  -0.296  -0.1515  -1.5430  -0.0896
 J2P  C6   C   CR6   0   0.153  -0.8892  -0.3599  -0.1401
 J2P  C7   C   CR6   0  -0.107  -0.2026   0.8063  -0.4794
 J2P  C8   C   CR16  0  -0.220   1.1574   0.8001  -0.7467
 J2P  C9   C   CR6   0   0.060  -2.3403  -0.3991   0.1410
 J2P  C10  C   CR16  0  -0.281  -2.9009   0.3626   1.1655
 J2P  C11  C   CR16  0  -0.243  -4.2571   0.2760   1.4419
 J2P  C12  C   CR16  0  -0.260  -5.0708  -0.5675   0.6952
 J2P  C13  C   CR16  0  -0.242  -4.5198  -1.3300  -0.3251
 J2P  C14  C   CR16  0  -0.290  -3.1612  -1.2489  -0.5980
 J2P  CL   CL  CL    0  -0.116  -1.0470   2.3108  -0.6326
 J2P  N    N   NT2   1  -0.647   4.1024  -0.1502   0.3267
 J2P  C    C   CH3   0  -0.688   6.2814   0.0631   1.4789
 J2P  H1   H   HCH2  0   0.295   5.8234  -1.1788  -0.2346
 J2P  H2   H   HCH2  0   0.295   5.8381   0.5547  -0.5829
 J2P  H3   H   HCH2  0   0.320   3.6800  -1.3616  -1.3192
 J2P  H4   H   HCH2  0   0.320   3.6466   0.3776  -1.6384
 J2P  H5   H   HCR6  0   0.272   1.7475  -2.5018  -0.3082
 J2P  H6   H   HCR6  0   0.272  -0.6580  -2.4627   0.1727
 J2P  H7   H   HCR6  0   0.288   1.6554   1.7213  -1.0221
 J2P  H8   H   HCR6  0   0.257  -2.2727   1.0118   1.7612
 J2P  H9   H   HCR6  0   0.260  -4.6790   0.8647   2.2463
 J2P  H10  H   HCR6  0   0.260  -6.1291  -0.6322   0.9121
 J2P  H11  H   HCR6  0   0.260  -5.1462  -1.9906  -0.9100
 J2P  H12  H   HCR6  0   0.258  -2.7361  -1.8430  -1.3978
 J2P  H13  H   HNT2  0   0.469   3.8190  -0.8322   1.0332
 J2P  H14  H   HNT2  0   0.469   3.8342   0.7602   0.7050
 J2P  H15  H   HCH3  0   0.251   6.0453   1.0509   1.8742
 J2P  H16  H   HCH3  0   0.251   6.0197  -0.6850   2.2269
 J2P  H17  H   HCH3  0   0.268   7.3574   0.0151   1.3214

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
 J2P  C13  C14  aromatic  1.388  0.020  1.388
 J2P  C13  C12  aromatic  1.388  0.020  1.388
 J2P  C14  C9   aromatic  1.394  0.020  1.394
 J2P  C12  C11  aromatic  1.390  0.020  1.390
 J2P  C9   C6   single    1.479  0.020  1.479
 J2P  C9   C10  aromatic  1.394  0.020  1.394
 J2P  C11  C10  aromatic  1.387  0.020  1.387
 J2P  C5   C6   aromatic  1.395  0.020  1.395
 J2P  C5   C4   aromatic  1.384  0.020  1.384
 J2P  C6   C7   aromatic  1.395  0.020  1.395
 J2P  C4   C3   aromatic  1.390  0.020  1.390
 J2P  C7   CL   single    1.732  0.020  1.732
 J2P  C7   C8   aromatic  1.386  0.020  1.386
 J2P  C3   C8   aromatic  1.389  0.020  1.389
 J2P  C3   C2   single    1.498  0.020  1.498
 J2P  N    C2   single    1.493  0.020  1.493
 J2P  N    C1   single    1.492  0.020  1.492
 J2P  C    C1   single    1.511  0.020  1.511
 J2P  C1   H1   single    0.970  0.020  1.090
 J2P  C1   H2   single    0.970  0.020  1.090
 J2P  C2   H3   single    0.970  0.020  1.090
 J2P  C2   H4   single    0.970  0.020  1.090
 J2P  C4   H5   single    0.930  0.020  1.080
 J2P  C5   H6   single    0.930  0.020  1.080
 J2P  C8   H7   single    0.930  0.020  1.080
 J2P  C10  H8   single    0.930  0.020  1.080
 J2P  C11  H9   single    0.930  0.020  1.080
 J2P  C12  H10  single    0.930  0.020  1.080
 J2P  C13  H11  single    0.930  0.020  1.080
 J2P  C14  H12  single    0.930  0.020  1.080
 J2P  N    H13  single    0.890  0.020  1.040
 J2P  N    H14  single    0.890  0.020  1.040
 J2P  C    H15  single    0.970  0.020  1.090
 J2P  C    H16  single    0.970  0.020  1.090
 J2P  C    H17  single    0.970  0.020  1.090

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
 J2P  H2   C1   H1   108.71  3.000
 J2P  H2   C1   C    111.84  3.000
 J2P  H1   C1   C    111.82  3.000
 J2P  H2   C1   N    106.63  3.000
 J2P  H1   C1   N    106.59  3.000
 J2P  C    C1   N    110.98  3.000
 J2P  H4   C2   H3   108.72  3.000
 J2P  H4   C2   N    106.72  3.000
 J2P  H3   C2   N    106.86  3.000
 J2P  H4   C2   C3   112.13  3.000
 J2P  H3   C2   C3   111.54  3.000
 J2P  N    C2   C3   110.61  3.000
 J2P  C8   C3   C4   119.30  3.000
 J2P  C8   C3   C2   120.27  3.000
 J2P  C4   C3   C2   120.42  3.000
 J2P  H5   C4   C5   119.73  3.000
 J2P  H5   C4   C3   120.19  3.000
 J2P  C5   C4   C3   120.09  3.000
 J2P  H6   C5   C6   118.81  3.000
 J2P  H6   C5   C4   119.49  3.000
 J2P  C6   C5   C4   121.69  3.000
 J2P  C9   C6   C7   123.46  3.000
 J2P  C7   C6   C5   117.22  3.000
 J2P  C9   C6   C5   119.31  3.000
 J2P  CL   C7   C8   117.72  3.000
 J2P  C8   C7   C6   121.74  3.000
 J2P  CL   C7   C6   120.51  3.000
 J2P  H7   C8   C7   119.77  3.000
 J2P  H7   C8   C3   120.27  3.000
 J2P  C7   C8   C3   119.95  3.000
 J2P  C14  C9   C10  119.07  3.000
 J2P  C10  C9   C6   121.32  3.000
 J2P  C14  C9   C6   119.56  3.000
 J2P  H8   C10  C11  119.70  3.000
 J2P  H8   C10  C9   119.92  3.000
 J2P  C11  C10  C9   120.37  3.000
 J2P  H9   C11  C12  120.08  3.000
 J2P  H9   C11  C10  119.69  3.000
 J2P  C12  C11  C10  120.23  3.000
 J2P  H10  C12  C13  120.18  3.000
 J2P  H10  C12  C11  120.08  3.000
 J2P  C13  C12  C11  119.74  3.000
 J2P  H11  C13  C14  119.73  3.000
 J2P  H11  C13  C12  120.20  3.000
 J2P  C14  C13  C12  120.07  3.000
 J2P  H12  C14  C13  119.82  3.000
 J2P  H12  C14  C9   119.65  3.000
 J2P  C13  C14  C9   120.52  3.000
 J2P  H14  N    H13  105.42  3.000
 J2P  H14  N    C2   109.21  3.000
 J2P  H13  N    C2   109.50  3.000
 J2P  H14  N    C1   109.14  3.000
 J2P  H13  N    C1   109.34  3.000
 J2P  C2   N    C1   113.88  3.000
 J2P  H17  C    H16  107.84  3.000
 J2P  H17  C    H15  107.85  3.000
 J2P  H16  C    H15  108.73  3.000
 J2P  H17  C    C1   108.82  3.000
 J2P  H16  C    C1   111.69  3.000
 J2P  H15  C    C1   111.76  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
 J2P  CONST_01  C6   C5   C4   C3      0.00   0.0  0
 J2P  CONST_02  C6   C7   C8   C3      0.00   0.0  0
 J2P  CONST_03  C9   C6   C5   C4    180.00   0.0  0
 J2P  CONST_04  C7   C6   C5   C4      0.00   0.0  0
 J2P  CONST_05  C7   C8   C3   C4      0.00   0.0  0
 J2P  CONST_08  C8   C7   C6   C5      0.00   0.0  0
 J2P  CONST_09  C8   C3   C4   C5      0.00   0.0  0
 J2P  CONST_10  C13  C14  C9   C6    180.00   0.0  0
 J2P  CONST_11  C11  C10  C9   C6    180.00   0.0  0
 J2P  CONST_14  C9   C6   C7   C8    180.00   0.0  0
 J2P  CONST_15  C12  C13  C14  C9      0.00   0.0  0
 J2P  CONST_16  C12  C11  C10  C9      0.00   0.0  0
 J2P  CONST_17  C13  C14  C9   C10     0.00   0.0  0
 J2P  CONST_18  C13  C12  C11  C10     0.00   0.0  0
 J2P  CONST_19  C14  C13  C12  C11     0.00   0.0  0
 J2P  CONST_20  C14  C9   C10  C11     0.00   0.0  0
 J2P  CONST_21  C5   C4   C3   C2    180.00   0.0  0
 J2P  CONST_22  C7   C8   C3   C2    180.00   0.0  0
 J2P  CONST_23  CL   C7   C8   C3    180.00   0.0  0
 J2P  CONST_24  CL   C7   C6   C5    180.00   0.0  0
 J2P  CONST_25  CL   C7   C6   C9      0.00   0.0  0
 J2P  CONST_26  H6   C5   C4   C3    180.00   0.0  0
 J2P  CONST_27  H7   C8   C3   C4    180.00   0.0  0
 J2P  CONST_28  H12  C14  C9   C6      0.00   0.0  0
 J2P  CONST_29  H8   C10  C9   C6      0.00   0.0  0
 J2P  CONST_30  H5   C4   C5   C6    180.00   0.0  0
 J2P  CONST_31  H11  C13  C14  C9    180.00   0.0  0
 J2P  CONST_32  H9   C11  C10  C9    180.00   0.0  0
 J2P  CONST_33  H10  C12  C11  C10   180.00   0.0  0
 J2P  Var_01    N    C2   C3   C4    -90.40  30.0  2
 J2P  Var_02    C3   C2   N    C1    177.84  30.0  3
 J2P  Var_03    C    C1   N    C2   -179.95  30.0  3
 J2P  Var_04    H15  C    C1   N     -61.42  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
 J2P  plan-1  C2   0.020
 J2P  plan-1  C3   0.020
 J2P  plan-1  C4   0.020
 J2P  plan-1  C5   0.020
 J2P  plan-1  C6   0.020
 J2P  plan-1  C7   0.020
 J2P  plan-1  C8   0.020
 J2P  plan-1  C9   0.020
 J2P  plan-1  CL   0.020
 J2P  plan-1  H5   0.020
 J2P  plan-1  H6   0.020
 J2P  plan-1  H7   0.020
 J2P  plan-2  C6   0.020
 J2P  plan-2  C9   0.020
 J2P  plan-2  C10  0.020
 J2P  plan-2  C11  0.020
 J2P  plan-2  C12  0.020
 J2P  plan-2  C13  0.020
 J2P  plan-2  C14  0.020
 J2P  plan-2  H8   0.020
 J2P  plan-2  H9   0.020
 J2P  plan-2  H10  0.020
 J2P  plan-2  H11  0.020
 J2P  plan-2  H12  0.020

