# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Apr 24 08:13:06 2020
#   Inital geometry file: a 66 line input string
#   Ligand name: (4-aminophenyl)(1H-imidazol-1-yl)methanone
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Nc1ccc(cc1)C(=O)n2ccnc2
#
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
 MZZ  MZZ  (4-aminophenyl)(1H-imidazol-1-yl)methanone  ligand  23  14  .  2021-08-14  2021-08-14  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_MZZ
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
 MZZ  C1    C  CR6   0   0.355  -3.1950   0.3963   0.0861
 MZZ  C2    C  CR16  0  -0.321  -2.8626  -0.8446  -0.4911
 MZZ  C3    C  CR16  0  -0.244  -1.5595  -1.2813  -0.5079
 MZZ  C4    C  CR6   0  -0.101  -0.5223  -0.4975   0.0143
 MZZ  C5    C  CR16  0  -0.265  -0.8544   0.7306   0.5987
 MZZ  C6    C  CR16  0  -0.321  -2.1590   1.1685   0.6418
 MZZ  N7    N  NH2   0  -0.851  -4.4808   0.8142   0.1415
 MZZ  C8    C  C     0   0.540   0.8347  -1.0402   0.0018
 MZZ  N9    N  NR5   0  -0.514   1.8991  -0.1121  -0.0536
 MZZ  O12   O  O     0  -0.408   1.0956  -2.2205   0.0351
 MZZ  C17   C  CR15  0  -0.079   3.1921  -0.3688   0.3507
 MZZ  C18   C  CR15  0  -0.214   3.9032   0.7342   0.0085
 MZZ  N19   N  N     0  -0.432   3.0963   1.6523  -0.6213
 MZZ  C20   C  CR15  0   0.105   1.9126   1.1236  -0.6443
 MZZ  H2    H  HCR6  0   0.268  -3.6428  -1.4591  -0.9233
 MZZ  H3    H  HCR6  0   0.265  -1.3327  -2.2402  -0.9558
 MZZ  H5    H  HCR6  0   0.279  -0.0945   1.3461   1.0627
 MZZ  H6    H  HCR6  0   0.270  -2.3924   2.1151   1.1130
 MZZ  HN7   H  HNH2  0   0.397  -5.1656   0.3683  -0.4448
 MZZ  HN7A  H  HNH2  0   0.397  -4.6712   1.7773   0.3593
 MZZ  H17   H  HCR5  0   0.303   3.4717  -1.2797   0.8503
 MZZ  H18   H  HCR5  0   0.265   4.9511   0.9228   0.1806
 MZZ  H20   H  HCR5  0   0.306   1.0366   1.5561  -1.1013

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
 MZZ  C1   C2    aromatic  1.408  0.020  1.408
 MZZ  C1   C6    aromatic  1.407  0.020  1.407
 MZZ  C1   N7    single    1.353  0.020  1.353
 MZZ  C2   C3    aromatic  1.374  0.020  1.374
 MZZ  C3   C4    aromatic  1.401  0.020  1.401
 MZZ  C4   C5    aromatic  1.400  0.020  1.400
 MZZ  C4   C8    single    1.462  0.020  1.462
 MZZ  C5   C6    aromatic  1.377  0.020  1.377
 MZZ  C8   N9    single    1.413  0.020  1.413
 MZZ  C8   O12   double    1.209  0.020  1.209
 MZZ  N9   C17   aromatic  1.379  0.020  1.379
 MZZ  N9   C20   aromatic  1.370  0.020  1.370
 MZZ  C17  C18   aromatic  1.356  0.020  1.356
 MZZ  C18  N19   aromatic  1.375  0.020  1.375
 MZZ  N19  C20   aromatic  1.297  0.020  1.297
 MZZ  C2   H2    single    0.930  0.020  1.080
 MZZ  C3   H3    single    0.930  0.020  1.080
 MZZ  C5   H5    single    0.930  0.020  1.080
 MZZ  C6   H6    single    0.930  0.020  1.080
 MZZ  N7   HN7   single    0.890  0.020  1.040
 MZZ  N7   HN7A  single    0.890  0.020  1.040
 MZZ  C17  H17   single    0.930  0.020  1.080
 MZZ  C18  H18   single    0.930  0.020  1.080
 MZZ  C20  H20   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
 MZZ  N7    C1   C6   120.94  3.000
 MZZ  N7    C1   C2   120.88  3.000
 MZZ  C6    C1   C2   118.15  3.000
 MZZ  H2    C2   C3   119.86  3.000
 MZZ  H2    C2   C1   119.56  3.000
 MZZ  C3    C2   C1   120.58  3.000
 MZZ  H3    C3   C4   119.65  3.000
 MZZ  H3    C3   C2   119.03  3.000
 MZZ  C4    C3   C2   121.31  3.000
 MZZ  C8    C4   C5   123.34  3.000
 MZZ  C8    C4   C3   118.45  3.000
 MZZ  C5    C4   C3   118.08  3.000
 MZZ  H5    C5   C6   118.10  3.000
 MZZ  H5    C5   C4   120.74  3.000
 MZZ  C6    C5   C4   121.12  3.000
 MZZ  H6    C6   C5   119.73  3.000
 MZZ  H6    C6   C1   119.54  3.000
 MZZ  C5    C6   C1   120.73  3.000
 MZZ  HN7A  N7   HN7  114.95  3.000
 MZZ  HN7A  N7   C1   118.99  3.000
 MZZ  HN7   N7   C1   119.09  3.000
 MZZ  O12   C8   N9   118.66  3.000
 MZZ  O12   C8   C4   124.23  3.000
 MZZ  N9    C8   C4   117.11  3.000
 MZZ  C20   N9   C17  106.56  3.000
 MZZ  C20   N9   C8   128.09  3.000
 MZZ  C17   N9   C8   124.92  3.000
 MZZ  H17   C17  C18  132.02  3.000
 MZZ  H17   C17  N9   122.52  3.000
 MZZ  C18   C17  N9   105.44  3.000
 MZZ  H18   C18  N19  121.77  3.000
 MZZ  H18   C18  C17  127.69  3.000
 MZZ  N19   C18  C17  110.55  3.000
 MZZ  C20   N19  C18  105.75  3.000
 MZZ  H20   C20  N19  125.83  3.000
 MZZ  H20   C20  N9   122.44  3.000
 MZZ  N19   C20  N9   111.67  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
 MZZ  CONST_01  C4    C3   C2   C1     0.00   0.0  0
 MZZ  CONST_02  C4    C5   C6   C1     0.00   0.0  0
 MZZ  CONST_03  C5    C6   C1   C2     0.00   0.0  0
 MZZ  CONST_04  C5    C4   C3   C2     0.00   0.0  0
 MZZ  CONST_05  C6    C1   C2   C3     0.00   0.0  0
 MZZ  CONST_06  C6    C5   C4   C3     0.00   0.0  0
 MZZ  CONST_07  N19   C18  C17  N9     0.00   0.0  0
 MZZ  CONST_08  C18   N19  C20  N9     0.00   0.0  0
 MZZ  CONST_09  N19   C20  N9   C17    0.00   0.0  0
 MZZ  CONST_10  C20   N19  C18  C17    0.00   0.0  0
 MZZ  CONST_11  C20   N9   C17  C18    0.00   0.0  0
 MZZ  CONST_12  C8    C4   C3   C2   180.00   0.0  0
 MZZ  CONST_13  N7    C1   C2   C3   180.00   0.0  0
 MZZ  CONST_14  N7    C1   C6   C5   180.00   0.0  0
 MZZ  CONST_15  C8    C4   C5   C6   180.00   0.0  0
 MZZ  CONST_16  C18   C17  N9   C8   180.00   0.0  0
 MZZ  CONST_17  N19   C20  N9   C8   180.00   0.0  0
 MZZ  CONST_20  H3    C3   C2   C1   180.00   0.0  0
 MZZ  CONST_21  H5    C5   C6   C1   180.00   0.0  0
 MZZ  CONST_22  H6    C6   C1   C2   180.00   0.0  0
 MZZ  CONST_23  H2    C2   C3   C4   180.00   0.0  0
 MZZ  CONST_24  H18   C18  C17  N9   180.00   0.0  0
 MZZ  CONST_25  H20   C20  N9   C17  180.00   0.0  0
 MZZ  CONST_26  H17   C17  C18  N19  180.00   0.0  0
 MZZ  CONST_30  HN7A  N7   C1   C2   180.00   0.0  0
 MZZ  Var_01    N9    C8   C4   C3   152.35  30.0  2

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
 MZZ  plan-1  C4    0.020
 MZZ  plan-1  C8    0.020
 MZZ  plan-1  N9    0.020
 MZZ  plan-1  O12   0.020
 MZZ  plan-1  C17   0.020
 MZZ  plan-1  C18   0.020
 MZZ  plan-1  N19   0.020
 MZZ  plan-1  C20   0.020
 MZZ  plan-1  H17   0.020
 MZZ  plan-1  H18   0.020
 MZZ  plan-1  H20   0.020
 MZZ  plan-2  C1    0.020
 MZZ  plan-2  C2    0.020
 MZZ  plan-2  C3    0.020
 MZZ  plan-2  C4    0.020
 MZZ  plan-2  C5    0.020
 MZZ  plan-2  C6    0.020
 MZZ  plan-2  N7    0.020
 MZZ  plan-2  C8    0.020
 MZZ  plan-2  H2    0.020
 MZZ  plan-2  H3    0.020
 MZZ  plan-2  H5    0.020
 MZZ  plan-2  H6    0.020
 MZZ  plan-3  C1    0.020
 MZZ  plan-3  N7    0.020
 MZZ  plan-3  HN7   0.020
 MZZ  plan-3  HN7A  0.020

