# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Jun 10 04:33:53 2020
#   Inital geometry file: a 55 line input string
#   Ligand name: 2-methoxy-5-methylaniline
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COc1ccc(C)cc1N
#
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
 ZZT  ZZT  2-methoxy-5-methylaniline  ligand  21  10  .  2021-08-25  2022-09-22
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_ZZT
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
 ZZT  N1    N  NH2   0  -0.851  -0.7343   2.2700  -0.1243
 ZZT  C2    C  CR6   0   0.222  -0.1062   1.0378  -0.0481
 ZZT  C3    C  CR16  0  -0.364   1.2785   0.9226  -0.0374
 ZZT  C4    C  CR6   0   0.082   1.9243  -0.3158  -0.0260
 ZZT  C5    C  CH3   0  -0.724   3.4249  -0.3823  -0.0050
 ZZT  C6    C  CR16  0  -0.330   1.1472  -1.4623  -0.0181
 ZZT  C7    C  CR16  0  -0.373  -0.2458  -1.3765  -0.0219
 ZZT  C8    C  CR6   0   0.324  -0.8755  -0.1450  -0.0423
 ZZT  O9    O  O2    0  -0.480  -2.2173   0.0419  -0.0560
 ZZT  C10   C  CH3   0  -0.431  -3.0517  -1.0942  -0.0093
 ZZT  H11N  H  HNH2  0   0.374  -0.1599   3.0431   0.1730
 ZZT  H12N  H  HNH2  0   0.373  -1.6443   2.3145   0.3066
 ZZT  H3    H  HCR6  0   0.244   1.8728   1.8311  -0.0394
 ZZT  H51C  H  HCH3  0   0.240   3.8270  -0.0385   0.9502
 ZZT  H52C  H  HCH3  0   0.239   3.7798  -1.4002  -0.1632
 ZZT  H53C  H  HCH3  0   0.238   3.8640   0.2474  -0.7801
 ZZT  H6    H  HCR6  0   0.238   1.6149  -2.4393  -0.0070
 ZZT  H7    H  HCR6  0   0.271  -0.8263  -2.2900  -0.0146
 ZZT  H101  H  HCH3  0   0.257  -4.0760  -0.7293  -0.0195
 ZZT  H102  H  HCH3  0   0.224  -2.9034  -1.7479  -0.8734
 ZZT  H103  H  HCH3  0   0.225  -2.8961  -1.6806   0.9007

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
 ZZT  N1   C2    single    1.385  0.020  1.385
 ZZT  C2   C3    aromatic  1.390  0.020  1.390
 ZZT  C2   C8    aromatic  1.411  0.020  1.411
 ZZT  C3   C4    aromatic  1.397  0.020  1.397
 ZZT  C4   C5    single    1.502  0.020  1.502
 ZZT  C4   C6    aromatic  1.385  0.020  1.385
 ZZT  C6   C7    aromatic  1.396  0.020  1.396
 ZZT  C7   C8    aromatic  1.383  0.020  1.383
 ZZT  C8   O9    single    1.355  0.020  1.355
 ZZT  O9   C10   single    1.410  0.020  1.410
 ZZT  N1   H11N  single    0.890  0.020  1.040
 ZZT  N1   H12N  single    0.890  0.020  1.040
 ZZT  C3   H3    single    0.930  0.020  1.080
 ZZT  C5   H51C  single    0.970  0.020  1.090
 ZZT  C5   H52C  single    0.970  0.020  1.090
 ZZT  C5   H53C  single    0.970  0.020  1.090
 ZZT  C6   H6    single    0.930  0.020  1.080
 ZZT  C7   H7    single    0.930  0.020  1.080
 ZZT  C10  H101  single    0.970  0.020  1.090
 ZZT  C10  H102  single    0.970  0.020  1.090
 ZZT  C10  H103  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
 ZZT  H12N  N1   H11N  110.76  3.000
 ZZT  H12N  N1   C2    115.17  3.000
 ZZT  H11N  N1   C2    114.06  3.000
 ZZT  C8    C2   C3    118.28  3.000
 ZZT  C8    C2   N1    119.92  3.000
 ZZT  C3    C2   N1    121.74  3.000
 ZZT  H3    C3   C4    119.27  3.000
 ZZT  H3    C3   C2    118.43  3.000
 ZZT  C4    C3   C2    122.30  3.000
 ZZT  C6    C4   C5    121.58  3.000
 ZZT  C6    C4   C3    118.33  3.000
 ZZT  C5    C4   C3    120.08  3.000
 ZZT  H53C  C5   H52C  107.76  3.000
 ZZT  H53C  C5   H51C  106.95  3.000
 ZZT  H52C  C5   H51C  107.53  3.000
 ZZT  H53C  C5   C4    111.50  3.000
 ZZT  H52C  C5   C4    111.39  3.000
 ZZT  H51C  C5   C4    111.48  3.000
 ZZT  H6    C6   C7    119.11  3.000
 ZZT  H6    C6   C4    120.30  3.000
 ZZT  C7    C6   C4    120.60  3.000
 ZZT  H7    C7   C8    120.49  3.000
 ZZT  H7    C7   C6    118.90  3.000
 ZZT  C8    C7   C6    120.61  3.000
 ZZT  O9    C8   C7    125.01  3.000
 ZZT  O9    C8   C2    115.10  3.000
 ZZT  C7    C8   C2    119.88  3.000
 ZZT  C10   O9   C8    118.33  3.000
 ZZT  H103  C10  H102  108.52  3.000
 ZZT  H103  C10  H101  108.77  3.000
 ZZT  H102  C10  H101  108.72  3.000
 ZZT  H103  C10  O9    112.04  3.000
 ZZT  H102  C10  O9    112.03  3.000
 ZZT  H101  C10  O9    106.66  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
 ZZT  CONST_01  C6    C4   C3  C2    0.00   0.0  0
 ZZT  CONST_02  C6    C7   C8  C2    0.00   0.0  0
 ZZT  CONST_03  C7    C8   C2  C3    0.00   0.0  0
 ZZT  CONST_04  C7    C6   C4  C3    0.00   0.0  0
 ZZT  CONST_05  C8    C2   C3  C4    0.00   0.0  0
 ZZT  CONST_06  C8    C7   C6  C4    0.00   0.0  0
 ZZT  CONST_07  C4    C3   C2  N1  180.00   0.0  0
 ZZT  CONST_08  C7    C8   C2  N1  180.00   0.0  0
 ZZT  CONST_09  C5    C4   C3  C2  180.00   0.0  0
 ZZT  CONST_10  O9    C8   C2  C3  180.00   0.0  0
 ZZT  CONST_11  C7    C6   C4  C5  180.00   0.0  0
 ZZT  CONST_12  O9    C8   C7  C6  180.00   0.0  0
 ZZT  CONST_13  H7    C7   C8  C2  180.00   0.0  0
 ZZT  CONST_14  H6    C6   C4  C3  180.00   0.0  0
 ZZT  CONST_15  H3    C3   C4  C6  180.00   0.0  0
 ZZT  Var_01    H51C  C5   C4  C3   69.25  30.0  2
 ZZT  Var_02    H101  C10  O9  C8  179.45  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
 ZZT  plan-1  N1    0.020
 ZZT  plan-1  C2    0.020
 ZZT  plan-1  C3    0.020
 ZZT  plan-1  C4    0.020
 ZZT  plan-1  C5    0.020
 ZZT  plan-1  C6    0.020
 ZZT  plan-1  C7    0.020
 ZZT  plan-1  C8    0.020
 ZZT  plan-1  O9    0.020
 ZZT  plan-1  H3    0.020
 ZZT  plan-1  H6    0.020
 ZZT  plan-1  H7    0.020
 ZZT  plan-2  N1    0.020
 ZZT  plan-2  C2    0.020
 ZZT  plan-2  H11N  0.020
 ZZT  plan-2  H12N  0.020

