# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Mar 12 08:48:23 2020
#   Inital geometry file: a 57 line input string
#   Ligand name: (4-chlorobenzene-1,2-diyl)dimethanamine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: NCc1ccc(Cl)cc1CN
#
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
 00T  00T  (4-chlorobenzene-1,2-diyl)dimethanamine  ligand  22  11  .  2021-07-27  2021-07-27  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_00T
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
 00T  N19   N   NH2   0  -0.784  -2.1718  -2.2045  -0.8115
 00T  C10   C   CH2   0  -0.387  -1.6485  -1.6661   0.4385
 00T  C6    C   CR6   0   0.088  -0.6642  -0.5603   0.1591
 00T  C5    C   CR6   0   0.102  -1.0865   0.7023  -0.2789
 00T  C32   C   CH2   0  -0.388  -2.5480   1.0468  -0.3919
 00T  N33   N   NH2   0  -0.784  -3.1144   1.2883   0.9305
 00T  C4    C   CR16  0  -0.306  -0.1300   1.6693  -0.5620
 00T  C3    C   CR16  0  -0.217   1.2300   1.4187  -0.4277
 00T  C2    C   CR6   0  -0.041   1.6267   0.1674   0.0039
 00T  CL1   CL  CL    0  -0.139   3.3176  -0.1837   0.1852
 00T  C7    C   CR16  0  -0.257   0.6943  -0.8184   0.2936
 00T  HN19  H   HNH2  0   0.343  -1.4301  -2.6826  -1.3081
 00T  H10   H   HCH2  0   0.245  -2.4839  -1.2644   1.0139
 00T  H10A  H   HCH2  0   0.220  -1.1612  -2.4199   1.0701
 00T  H32   H   HCH2  0   0.217  -2.6553   1.8984  -1.0761
 00T  H32A  H   HCH2  0   0.244  -3.0821   0.2102  -0.8439
 00T  HN33  H   HNH2  0   0.341  -2.7257   2.1428   1.3103
 00T  HN3A  H   HNH2  0   0.350  -4.1089   1.4542   0.8391
 00T  H4    H   HCR6  0   0.257  -0.4493   2.6484  -0.8995
 00T  H3    H   HCR6  0   0.275   1.9574   2.1864  -0.6540
 00T  H7    H   HCR6  0   0.269   1.0245  -1.7940   0.6287
 00T  H2    H   HNH2  0   0.352  -2.8666  -2.9105  -0.6032

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
 00T  N19  C10   single    1.458  0.020  1.458
 00T  C10  C6    single    1.507  0.020  1.507
 00T  C6   C5    aromatic  1.402  0.020  1.402
 00T  C6   C7    aromatic  1.389  0.020  1.389
 00T  C5   C32   single    1.506  0.020  1.506
 00T  C5   C4    aromatic  1.389  0.020  1.389
 00T  C32  N33   single    1.459  0.020  1.459
 00T  C4   C3    aromatic  1.389  0.020  1.389
 00T  C3   C2    aromatic  1.382  0.020  1.382
 00T  C2   CL1   single    1.736  0.020  1.736
 00T  C2   C7    aromatic  1.387  0.020  1.387
 00T  N19  HN19  single    0.890  0.020  1.040
 00T  C10  H10   single    0.970  0.020  1.090
 00T  C10  H10A  single    0.970  0.020  1.090
 00T  C32  H32   single    0.970  0.020  1.090
 00T  C32  H32A  single    0.970  0.020  1.090
 00T  N33  HN33  single    0.890  0.020  1.040
 00T  N33  HN3A  single    0.890  0.020  1.040
 00T  C4   H4    single    0.930  0.020  1.080
 00T  C3   H3    single    0.930  0.020  1.080
 00T  C7   H7    single    0.930  0.020  1.080
 00T  N19  H2    single    0.890  0.020  1.040

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
 00T  H2    N19  HN19  105.92  3.000
 00T  H2    N19  C10   109.11  3.000
 00T  HN19  N19  C10   109.38  3.000
 00T  H10A  C10  H10   106.82  3.000
 00T  H10A  C10  C6    108.71  3.000
 00T  H10   C10  C6    109.14  3.000
 00T  H10A  C10  N19   113.52  3.000
 00T  H10   C10  N19   108.25  3.000
 00T  C6    C10  N19   110.27  3.000
 00T  C7    C6   C5    119.49  3.000
 00T  C7    C6   C10   118.98  3.000
 00T  C5    C6   C10   121.49  3.000
 00T  C4    C5   C32   119.58  3.000
 00T  C4    C5   C6    118.90  3.000
 00T  C32   C5   C6    121.46  3.000
 00T  H32A  C32  H32   106.79  3.000
 00T  H32A  C32  N33   108.22  3.000
 00T  H32   C32  N33   113.49  3.000
 00T  H32A  C32  C5    109.33  3.000
 00T  H32   C32  C5    108.61  3.000
 00T  N33   C32  C5    110.29  3.000
 00T  HN3A  N33  HN33  105.83  3.000
 00T  HN3A  N33  C32   109.07  3.000
 00T  HN33  N33  C32   109.31  3.000
 00T  H4    C4   C3    118.78  3.000
 00T  H4    C4   C5    119.31  3.000
 00T  C3    C4   C5    121.92  3.000
 00T  H3    C3   C2    121.00  3.000
 00T  H3    C3   C4    120.67  3.000
 00T  C2    C3   C4    118.33  3.000
 00T  C7    C2   CL1   119.27  3.000
 00T  C7    C2   C3    121.04  3.000
 00T  CL1   C2   C3    119.68  3.000
 00T  H7    C7   C2    119.98  3.000
 00T  H7    C7   C6    119.69  3.000
 00T  C2    C7   C6    120.33  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
 00T  CONST_01  C3    C4   C5   C6     0.00   0.0  0
 00T  CONST_02  C3    C2   C7   C6     0.00   0.0  0
 00T  CONST_03  C2    C7   C6   C5     0.00   0.0  0
 00T  CONST_04  C2    C3   C4   C5     0.00   0.0  0
 00T  CONST_05  C7    C6   C5   C4     0.00   0.0  0
 00T  CONST_06  C7    C2   C3   C4     0.00   0.0  0
 00T  CONST_07  C4    C5   C6   C10  180.00   0.0  0
 00T  CONST_08  C2    C7   C6   C10  180.00   0.0  0
 00T  CONST_09  CL1   C2   C7   C6   180.00   0.0  0
 00T  CONST_10  C7    C6   C5   C32  180.00   0.0  0
 00T  CONST_11  C3    C4   C5   C32  180.00   0.0  0
 00T  CONST_12  CL1   C2   C3   C4   180.00   0.0  0
 00T  CONST_13  H4    C4   C5   C6   180.00   0.0  0
 00T  CONST_14  H7    C7   C6   C5   180.00   0.0  0
 00T  CONST_15  H3    C3   C4   C5   180.00   0.0  0
 00T  Var_01    C5    C6   C10  N19   73.71  30.0  2
 00T  Var_02    N33   C32  C5   C6    75.67  30.0  2
 00T  Var_03    HN19  N19  C10  C6    67.56  30.0  3
 00T  Var_04    HN33  N33  C32  C5    68.64  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
 00T  plan-1  C10  0.020
 00T  plan-1  C6   0.020
 00T  plan-1  C5   0.020
 00T  plan-1  C32  0.020
 00T  plan-1  C4   0.020
 00T  plan-1  C3   0.020
 00T  plan-1  C2   0.020
 00T  plan-1  CL1  0.020
 00T  plan-1  C7   0.020
 00T  plan-1  H4   0.020
 00T  plan-1  H3   0.020
 00T  plan-1  H7   0.020

