# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Apr 14 11:50:01 2020
#   Inital geometry file: a 57 line input string
#   Ligand name: (5-chloranyl-2-methoxy-phenyl)methylazanium
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COc1ccc(Cl)cc1C[NH3+]
#
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
 7N9  7N9  (5-chloranyl-2-methoxy-phenyl)methylazanium  ligand  22  11  .  2021-08-05  2021-08-05  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_7N9
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
 7N9  C4   C   CR6   0  -0.054  -1.7231  -0.1448   0.0743
 7N9  C5   C   CR16  0  -0.233  -0.8718   0.9298   0.2827
 7N9  C6   C   CR6   0  -0.006   0.5005   0.7393   0.2805
 7N9  C7   C   CH2   0  -0.395   1.4187   1.8920   0.5445
 7N9  N    N   NT3   1  -0.773   2.2340   2.2313  -0.6564
 7N9  C    C   CH3   0  -0.440   2.9696  -1.8969  -0.1476
 7N9  CL   CL  CL    0  -0.128  -3.4372   0.1074   0.0840
 7N9  C1   C   CR6   0   0.397   1.0218  -0.5435   0.0588
 7N9  C2   C   CR16  0  -0.374   0.1598  -1.6141  -0.1492
 7N9  C3   C   CR16  0  -0.201  -1.2137  -1.4121  -0.1400
 7N9  H8   H   HCR6  0   0.288  -1.2737   1.9201   0.4555
 7N9  H10  H   HCH2  0   0.319   0.8587   2.7863   0.8040
 7N9  H9   H   HCH2  0   0.318   2.1239   1.6863   1.3475
 7N9  HN3  H   HNT3  0   0.471   2.8322   1.4539  -0.9378
 7N9  HN2  H   HNT3  0   0.473   1.6520   2.4792  -1.4559
 7N9  HN1  H   HNT3  0   0.481   2.8459   3.0263  -0.4730
 7N9  H3   H   HCH3  0   0.240   2.7052  -2.5999   0.6450
 7N9  H5   H   HCH3  0   0.238   2.6940  -2.3245  -1.1139
 7N9  H4   H   HCH3  0   0.268   4.0423  -1.7270  -0.1273
 7N9  H6   H   HCR6  0   0.299   0.5344  -2.6136  -0.3206
 7N9  H7   H   HCR6  0   0.290  -1.8760  -2.2514  -0.3025
 7N9  O    O   O2    0  -0.478   2.3616  -0.6318   0.0568

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
 7N9  C   O    single    1.418  0.020  1.418
 7N9  O   C1   single    1.343  0.020  1.343
 7N9  C7  N    single    1.491  0.020  1.491
 7N9  C7  C6   single    1.497  0.020  1.497
 7N9  C1  C6   aromatic  1.402  0.020  1.402
 7N9  C1  C2   aromatic  1.390  0.020  1.390
 7N9  C6  C5   aromatic  1.385  0.020  1.385
 7N9  C2  C3   aromatic  1.388  0.020  1.388
 7N9  C5  C4   aromatic  1.387  0.020  1.387
 7N9  C3  C4   aromatic  1.383  0.020  1.383
 7N9  C4  CL   single    1.733  0.020  1.733
 7N9  C5  H8   single    0.930  0.020  1.080
 7N9  C7  H10  single    0.970  0.020  1.090
 7N9  C7  H9   single    0.970  0.020  1.090
 7N9  N   HN2  single    0.890  0.020  1.040
 7N9  N   HN1  single    0.890  0.020  1.040
 7N9  C   H3   single    0.970  0.020  1.090
 7N9  C   H5   single    0.970  0.020  1.090
 7N9  C   H4   single    0.970  0.020  1.090
 7N9  C2  H6   single    0.930  0.020  1.080
 7N9  C3  H7   single    0.930  0.020  1.080
 7N9  N   HN3  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
 7N9  C3   C4  CL   119.92  3.000
 7N9  CL   C4  C5   119.58  3.000
 7N9  C3   C4  C5   120.50  3.000
 7N9  H8   C5  C6   119.59  3.000
 7N9  H8   C5  C4   120.33  3.000
 7N9  C6   C5  C4   120.08  3.000
 7N9  C1   C6  C7   120.28  3.000
 7N9  C1   C6  C5   119.62  3.000
 7N9  C7   C6  C5   120.09  3.000
 7N9  H9   C7  H10  108.26  3.000
 7N9  H9   C7  N    106.44  3.000
 7N9  H10  C7  N    106.67  3.000
 7N9  H9   C7  C6   112.46  3.000
 7N9  H10  C7  C6   111.08  3.000
 7N9  N    C7  C6   111.63  3.000
 7N9  HN1  N   HN2  107.10  3.000
 7N9  HN1  N   HN3  106.96  3.000
 7N9  HN2  N   HN3  107.68  3.000
 7N9  HN3  N   C7   111.68  3.000
 7N9  HN1  N   C7   111.14  3.000
 7N9  HN2  N   C7   112.02  3.000
 7N9  H4   C   H5   109.08  3.000
 7N9  H4   C   H3   109.04  3.000
 7N9  H5   C   H3   109.22  3.000
 7N9  H4   C   O    106.32  3.000
 7N9  H5   C   O    111.63  3.000
 7N9  H3   C   O    111.46  3.000
 7N9  C2   C1  O    124.60  3.000
 7N9  C2   C1  C6   119.84  3.000
 7N9  O    C1  C6   115.56  3.000
 7N9  H6   C2  C3   118.58  3.000
 7N9  H6   C2  C1   121.39  3.000
 7N9  C3   C2  C1   120.03  3.000
 7N9  H7   C3  C2   119.47  3.000
 7N9  H7   C3  C4   120.60  3.000
 7N9  C2   C3  C4   119.93  3.000
 7N9  C1   O   C    119.12  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
 7N9  CONST_01  C1   C6  C5  C4     0.00   0.0  0
 7N9  CONST_02  C1   C2  C3  C4     0.00   0.0  0
 7N9  CONST_03  C2   C1  C6  C5     0.00   0.0  0
 7N9  CONST_04  C2   C3  C4  C5     0.00   0.0  0
 7N9  CONST_05  C3   C2  C1  C6     0.00   0.0  0
 7N9  CONST_06  C3   C4  C5  C6     0.00   0.0  0
 7N9  CONST_07  C7   C6  C5  C4   180.00   0.0  0
 7N9  CONST_08  O    C1  C6  C5   180.00   0.0  0
 7N9  CONST_09  CL   C4  C5  C6   180.00   0.0  0
 7N9  CONST_10  C2   C1  C6  C7   180.00   0.0  0
 7N9  CONST_11  C3   C2  C1  O    180.00   0.0  0
 7N9  CONST_12  C2   C3  C4  CL   180.00   0.0  0
 7N9  CONST_13  H6   C2  C3  C4   180.00   0.0  0
 7N9  CONST_14  H7   C3  C4  C5   180.00   0.0  0
 7N9  CONST_15  H8   C5  C6  C1   180.00   0.0  0
 7N9  Var_01    N    C7  C6  C5  -113.98  30.0  2
 7N9  Var_02    C2   C1  O   C     -1.08  30.0  2
 7N9  Var_03    HN2  N   C7  C6    59.35  30.0  3
 7N9  Var_04    H3   C   O   C1   -62.28  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
 7N9  plan-1  C4  0.020
 7N9  plan-1  C5  0.020
 7N9  plan-1  C6  0.020
 7N9  plan-1  C7  0.020
 7N9  plan-1  CL  0.020
 7N9  plan-1  C1  0.020
 7N9  plan-1  C2  0.020
 7N9  plan-1  C3  0.020
 7N9  plan-1  H8  0.020
 7N9  plan-1  H6  0.020
 7N9  plan-1  H7  0.020
 7N9  plan-1  O   0.020

