# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon Apr 13 16:56:45 2020
#   Inital geometry file: a 81 line input string
#   Ligand name: [3-chloranyl-4-(2-methoxyphenyl)phenyl]methanamine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COc1ccccc1c2ccc(CN)cc2Cl
#
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
 A4B  A4B  '[3-chloranyl-4-(2-methoxyphenyl)phenyl]methanamine'  ligand  31  17  .  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_A4B
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
 A4B  C4   C   CR16  0  -0.275   3.1281   2.2086   0.6827
 A4B  C3   C   CR16  0  -0.247   4.0096   1.2260   0.2643
 A4B  C2   C   CR16  0  -0.382   3.5411   0.0479  -0.3061
 A4B  C1   C   CR6   0   0.374   2.1720  -0.1535  -0.4583
 A4B  C13  C   CR6   0  -0.091  -0.8986  -0.3499   0.5176
 A4B  CL   CL  CL    0  -0.135  -0.0659  -1.3904   1.6287
 A4B  C12  C   CR16  0  -0.234  -2.2674  -0.5096   0.3747
 A4B  C10  C   CR6   0   0.060  -2.9826   0.3234  -0.4788
 A4B  N    N   NH2   0  -0.795  -5.1171  -0.4584   0.4608
 A4B  C9   C   CR16  0  -0.280  -2.2940   1.3206  -1.1620
 A4B  C8   C   CR16  0  -0.299  -0.9240   1.4642  -1.0136
 A4B  C7   C   CR6   0   0.162  -0.1891   0.6293  -0.1743
 A4B  C6   C   CR6   0  -0.066   1.2679   0.8260  -0.0186
 A4B  O    O   O2    0  -0.458   1.6291  -1.2423  -1.0265
 A4B  C    C   CH3   0  -0.437   2.4722  -2.3252  -1.3614
 A4B  C5   C   CR16  0  -0.272   1.7621   1.9990   0.5354
 A4B  H1   H   HCR6  0   0.253   3.4937   3.1259   1.1237
 A4B  H2   H   HCH2  0   0.219  -4.8923   1.1031  -0.9950
 A4B  H3   H   HCH2  0   0.247  -4.6065  -0.5323  -1.5398
 A4B  H4   H   HCR6  0   0.260   5.0768   1.3691   0.3744
 A4B  H5   H   HCR6  0   0.279   4.2541  -0.6965  -0.6346
 A4B  H6   H   HCR6  0   0.269  -2.7863  -1.2777   0.9323
 A4B  H7   H   HNH2  0   0.346  -5.1741   0.2168   1.2127
 A4B  H8   H   HNH2  0   0.358  -6.0709  -0.6931   0.2201
 A4B  H10  H   HCR6  0   0.252  -2.8312   1.9937  -1.8197
 A4B  H11  H   HCR6  0   0.257  -0.4048   2.2420  -1.5596
 A4B  H12  H   HCH3  0   0.228   3.1968  -2.0583  -2.1351
 A4B  H13  H   HCH3  0   0.228   3.0117  -2.7047  -0.4898
 A4B  H14  H   HCH3  0   0.258   1.8268  -3.1115  -1.7451
 A4B  H15  H   HCR6  0   0.253   1.0617   2.7548   0.8693
 A4B  C11  C   CH2   0  -0.331  -4.4649   0.1395  -0.6879

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
 A4B  C    O    single    1.413  0.020  1.413
 A4B  O    C1   single    1.343  0.020  1.343
 A4B  C2   C1   aromatic  1.392  0.020  1.392
 A4B  C2   C3   aromatic  1.390  0.020  1.390
 A4B  C1   C6   aromatic  1.404  0.020  1.404
 A4B  CL   C13  single    1.735  0.020  1.735
 A4B  C3   C4   aromatic  1.385  0.020  1.385
 A4B  C6   C7   single    1.478  0.020  1.478
 A4B  C6   C5   aromatic  1.388  0.020  1.388
 A4B  C13  C7   aromatic  1.393  0.020  1.393
 A4B  C13  C12  aromatic  1.385  0.020  1.385
 A4B  C4   C5   aromatic  1.390  0.020  1.390
 A4B  C7   C8   aromatic  1.393  0.020  1.393
 A4B  C12  C10  aromatic  1.391  0.020  1.391
 A4B  N    C11  single    1.450  0.020  1.450
 A4B  C8   C9   aromatic  1.385  0.020  1.385
 A4B  C10  C9   aromatic  1.391  0.020  1.391
 A4B  C10  C11  single    1.508  0.020  1.508
 A4B  C4   H1   single    0.930  0.020  1.080
 A4B  C11  H2   single    0.970  0.020  1.090
 A4B  C11  H3   single    0.970  0.020  1.090
 A4B  C3   H4   single    0.930  0.020  1.080
 A4B  C2   H5   single    0.930  0.020  1.080
 A4B  C12  H6   single    0.930  0.020  1.080
 A4B  N    H7   single    0.890  0.020  1.040
 A4B  N    H8   single    0.890  0.020  1.040
 A4B  C9   H10  single    0.930  0.020  1.080
 A4B  C8   H11  single    0.930  0.020  1.080
 A4B  C    H12  single    0.970  0.020  1.090
 A4B  C    H13  single    0.970  0.020  1.090
 A4B  C    H14  single    0.970  0.020  1.090
 A4B  C5   H15  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
 A4B  H1   C4   C5   120.22  3.000
 A4B  H1   C4   C3   120.66  3.000
 A4B  C5   C4   C3   119.12  3.000
 A4B  H4   C3   C2   119.08  3.000
 A4B  H4   C3   C4   120.20  3.000
 A4B  C2   C3   C4   120.72  3.000
 A4B  H5   C2   C1   121.02  3.000
 A4B  H5   C2   C3   119.05  3.000
 A4B  C1   C2   C3   119.92  3.000
 A4B  O    C1   C6   115.98  3.000
 A4B  C6   C1   C2   119.89  3.000
 A4B  O    C1   C2   124.13  3.000
 A4B  C7   C13  C12  122.20  3.000
 A4B  C12  C13  CL   118.10  3.000
 A4B  C7   C13  CL   119.68  3.000
 A4B  H6   C12  C10  119.67  3.000
 A4B  H6   C12  C13  120.17  3.000
 A4B  C10  C12  C13  120.16  3.000
 A4B  C9   C10  C12  118.44  3.000
 A4B  C9   C10  C11  120.38  3.000
 A4B  C12  C10  C11  121.17  3.000
 A4B  H8   N    H7   106.17  3.000
 A4B  H8   N    C11  109.35  3.000
 A4B  H7   N    C11  109.80  3.000
 A4B  H10  C9   C8   119.40  3.000
 A4B  H10  C9   C10  119.86  3.000
 A4B  C8   C9   C10  120.74  3.000
 A4B  H11  C8   C7   118.76  3.000
 A4B  H11  C8   C9   119.64  3.000
 A4B  C7   C8   C9   121.60  3.000
 A4B  C6   C7   C8   120.23  3.000
 A4B  C8   C7   C13  116.86  3.000
 A4B  C6   C7   C13  122.89  3.000
 A4B  C5   C6   C7   120.35  3.000
 A4B  C5   C6   C1   119.04  3.000
 A4B  C7   C6   C1   120.60  3.000
 A4B  C    O    C1   118.73  3.000
 A4B  H14  C    H13  108.87  3.000
 A4B  H14  C    H12  108.68  3.000
 A4B  H13  C    H12  108.78  3.000
 A4B  H14  C    O    106.49  3.000
 A4B  H13  C    O    111.82  3.000
 A4B  H12  C    O    112.10  3.000
 A4B  H15  C5   C6   118.84  3.000
 A4B  H15  C5   C4   119.84  3.000
 A4B  C6   C5   C4   121.31  3.000
 A4B  H3   C11  H2   105.71  3.000
 A4B  H3   C11  N    107.78  3.000
 A4B  H2   C11  N    114.10  3.000
 A4B  H3   C11  C10  108.06  3.000
 A4B  H2   C11  C10  108.33  3.000
 A4B  N    C11  C10  112.49  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
 A4B  CONST_01  C1   C2   C3   C4     0.00   0.0  0
 A4B  CONST_02  C1   C6   C5   C4     0.00   0.0  0
 A4B  CONST_03  C7   C6   C5   C4   180.00   0.0  0
 A4B  CONST_04  C6   C1   C2   C3     0.00   0.0  0
 A4B  CONST_05  C6   C5   C4   C3     0.00   0.0  0
 A4B  CONST_06  C7   C6   C1   C2   180.00   0.0  0
 A4B  CONST_07  C5   C6   C1   C2     0.00   0.0  0
 A4B  CONST_08  C5   C4   C3   C2     0.00   0.0  0
 A4B  CONST_12  C9   C8   C7   C13    0.00   0.0  0
 A4B  CONST_13  C9   C10  C12  C13    0.00   0.0  0
 A4B  CONST_14  C6   C7   C13  C12  180.00   0.0  0
 A4B  CONST_15  C8   C7   C13  C12    0.00   0.0  0
 A4B  CONST_16  C8   C9   C10  C12    0.00   0.0  0
 A4B  CONST_17  C7   C13  C12  C10    0.00   0.0  0
 A4B  CONST_18  C7   C8   C9   C10    0.00   0.0  0
 A4B  CONST_19  C6   C7   C8   C9   180.00   0.0  0
 A4B  CONST_21  C13  C12  C10  C11  180.00   0.0  0
 A4B  CONST_22  C8   C9   C10  C11  180.00   0.0  0
 A4B  CONST_23  O    C1   C2   C3   180.00   0.0  0
 A4B  CONST_24  C6   C7   C13  CL     0.00   0.0  0
 A4B  CONST_25  C8   C7   C13  CL   180.00   0.0  0
 A4B  CONST_26  C10  C12  C13  CL   180.00   0.0  0
 A4B  CONST_27  O    C1   C6   C7     0.00   0.0  0
 A4B  CONST_28  C5   C6   C1   O    180.00   0.0  0
 A4B  CONST_29  H5   C2   C3   C4   180.00   0.0  0
 A4B  CONST_30  H15  C5   C4   C3   180.00   0.0  0
 A4B  CONST_31  H1   C4   C3   C2   180.00   0.0  0
 A4B  CONST_32  H4   C3   C2   C1   180.00   0.0  0
 A4B  CONST_33  H11  C8   C7   C13  180.00   0.0  0
 A4B  CONST_34  H10  C9   C10  C12  180.00   0.0  0
 A4B  CONST_35  H6   C12  C10  C9   180.00   0.0  0
 A4B  Var_01    N    C11  C10  C12   27.72  30.0  2
 A4B  Var_02    H12  C    O    C1   -64.70  30.0  3
 A4B  Var_03    H7   N    C11  C10   72.70  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
 A4B  plan-1  C4   0.020
 A4B  plan-1  C3   0.020
 A4B  plan-1  C2   0.020
 A4B  plan-1  C1   0.020
 A4B  plan-1  C7   0.020
 A4B  plan-1  C6   0.020
 A4B  plan-1  O    0.020
 A4B  plan-1  C5   0.020
 A4B  plan-1  H1   0.020
 A4B  plan-1  H4   0.020
 A4B  plan-1  H5   0.020
 A4B  plan-1  H15  0.020
 A4B  plan-2  C13  0.020
 A4B  plan-2  CL   0.020
 A4B  plan-2  C12  0.020
 A4B  plan-2  C10  0.020
 A4B  plan-2  C9   0.020
 A4B  plan-2  C8   0.020
 A4B  plan-2  C7   0.020
 A4B  plan-2  C6   0.020
 A4B  plan-2  H6   0.020
 A4B  plan-2  H10  0.020
 A4B  plan-2  H11  0.020
 A4B  plan-2  C11  0.020

