# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri May 15 13:59:58 2020
#   Inital geometry file: a 55 line input string
#   Ligand name: ~{N}-methylquinazolin-4-amine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CNc1ncnc2ccccc12
#
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
 M0W  M0W  ~{N}-methylquinazolin-4-amine  ligand  21  12  .  2021-08-14  2021-08-14  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_M0W
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
 M0W  C10  C  CR16  0  -0.257   2.1943  -1.7522  -0.0111
 M0W  C01  C  CH3   0  -0.512  -3.5030  -0.9594  -0.0320
 M0W  C03  C  CR6   0   0.521  -1.2038  -0.1361  -0.0262
 M0W  C05  C  CR16  0   0.037  -0.8094   2.1058  -0.0317
 M0W  C07  C  CR66  0   0.237   1.0261   0.7915  -0.0153
 M0W  C08  C  CR16  0  -0.310   2.4276   0.6472  -0.0057
 M0W  C09  C  CR16  0  -0.246   2.9978  -0.6004  -0.0036
 M0W  C11  C  CR16  0  -0.302   0.8263  -1.6354  -0.0189
 M0W  C12  C  CR66  0  -0.011   0.2211  -0.3660  -0.0196
 M0W  N02  N  NH1   0  -0.649  -2.0717  -1.1478  -0.0262
 M0W  N04  N  N     0  -0.482  -1.6872   1.0953  -0.0336
 M0W  N06  N  N     0  -0.468   0.4910   2.0447  -0.0214
 M0W  H1   H  HCR6  0   0.266   2.6535  -2.7316  -0.0121
 M0W  H2   H  HCH3  0   0.240  -3.8445  -0.4297   0.8579
 M0W  H3   H  HCH3  0   0.241  -3.8302  -0.3991  -0.9079
 M0W  H4   H  HCH3  0   0.253  -3.9713  -1.9391  -0.0535
 M0W  H5   H  HCR6  0   0.245  -1.2503   3.0987  -0.0387
 M0W  H6   H  HCR6  0   0.261   3.0392   1.5402  -0.0015
 M0W  H7   H  HCR6  0   0.266   4.0754  -0.7000   0.0036
 M0W  H8   H  HCR6  0   0.256   0.2293  -2.5390  -0.0261
 M0W  H9   H  HNH1  0   0.415  -1.7301  -2.0918  -0.0006

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
 M0W  C10  C11  aromatic  1.373  0.020  1.373
 M0W  C10  C09  aromatic  1.404  0.020  1.404
 M0W  C11  C12  aromatic  1.406  0.020  1.406
 M0W  C09  C08  aromatic  1.372  0.020  1.372
 M0W  N02  C01  single    1.444  0.020  1.444
 M0W  N02  C03  single    1.333  0.020  1.333
 M0W  C12  C03  aromatic  1.443  0.020  1.443
 M0W  C12  C07  aromatic  1.410  0.020  1.410
 M0W  C08  C07  aromatic  1.409  0.020  1.409
 M0W  C03  N04  aromatic  1.323  0.020  1.323
 M0W  C07  N06  aromatic  1.363  0.020  1.363
 M0W  N04  C05  aromatic  1.339  0.020  1.339
 M0W  N06  C05  aromatic  1.302  0.020  1.302
 M0W  C10  H1   single    0.930  0.020  1.080
 M0W  C01  H2   single    0.970  0.020  1.090
 M0W  C01  H3   single    0.970  0.020  1.090
 M0W  C01  H4   single    0.970  0.020  1.090
 M0W  C05  H5   single    0.930  0.020  1.080
 M0W  C08  H6   single    0.930  0.020  1.080
 M0W  C09  H7   single    0.930  0.020  1.080
 M0W  C11  H8   single    0.930  0.020  1.080
 M0W  N02  H9   single    0.860  0.020  1.020

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
 M0W  H1   C10  C11  120.00  3.000
 M0W  H1   C10  C09  119.98  3.000
 M0W  C11  C10  C09  120.02  3.000
 M0W  H4   C01  H3   108.56  3.000
 M0W  H4   C01  H2   108.62  3.000
 M0W  H3   C01  H2   108.18  3.000
 M0W  H4   C01  N02  108.05  3.000
 M0W  H3   C01  N02  111.58  3.000
 M0W  H2   C01  N02  111.76  3.000
 M0W  N04  C03  N02  117.94  3.000
 M0W  N04  C03  C12  120.60  3.000
 M0W  N02  C03  C12  121.46  3.000
 M0W  H5   C05  N06  116.64  3.000
 M0W  H5   C05  N04  115.07  3.000
 M0W  N06  C05  N04  128.29  3.000
 M0W  N06  C07  C12  122.06  3.000
 M0W  N06  C07  C08  119.00  3.000
 M0W  C12  C07  C08  118.94  3.000
 M0W  H6   C08  C09  121.03  3.000
 M0W  H6   C08  C07  118.53  3.000
 M0W  C09  C08  C07  120.44  3.000
 M0W  H7   C09  C08  119.84  3.000
 M0W  H7   C09  C10  119.62  3.000
 M0W  C08  C09  C10  120.54  3.000
 M0W  H8   C11  C12  121.06  3.000
 M0W  H8   C11  C10  118.58  3.000
 M0W  C12  C11  C10  120.37  3.000
 M0W  C11  C12  C07  119.70  3.000
 M0W  C07  C12  C03  115.65  3.000
 M0W  C11  C12  C03  124.65  3.000
 M0W  H9   N02  C03  119.47  3.000
 M0W  H9   N02  C01  117.39  3.000
 M0W  C03  N02  C01  123.13  3.000
 M0W  C05  N04  C03  117.58  3.000
 M0W  C07  N06  C05  115.81  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
 M0W  CONST_01  C03  C12  C11  C10  180.00   0.0  0
 M0W  CONST_02  C07  C12  C11  C10    0.00   0.0  0
 M0W  CONST_03  C07  C08  C09  C10    0.00   0.0  0
 M0W  CONST_04  C08  C07  C12  C03  180.00   0.0  0
 M0W  CONST_05  N06  C07  C12  C03    0.00   0.0  0
 M0W  CONST_06  N06  C05  N04  C03    0.00   0.0  0
 M0W  CONST_07  C12  C03  N04  C05    0.00   0.0  0
 M0W  CONST_08  C12  C07  N06  C05    0.00   0.0  0
 M0W  CONST_09  C08  C07  N06  C05  180.00   0.0  0
 M0W  CONST_10  N04  C03  C12  C07    0.00   0.0  0
 M0W  CONST_11  N04  C05  N06  C07    0.00   0.0  0
 M0W  CONST_12  C11  C10  C09  C08    0.00   0.0  0
 M0W  CONST_13  C11  C12  C07  C08    0.00   0.0  0
 M0W  CONST_14  C12  C11  C10  C09    0.00   0.0  0
 M0W  CONST_15  C12  C07  C08  C09    0.00   0.0  0
 M0W  CONST_16  N06  C07  C08  C09  180.00   0.0  0
 M0W  CONST_17  N04  C03  C12  C11  180.00   0.0  0
 M0W  CONST_18  N06  C07  C12  C11  180.00   0.0  0
 M0W  CONST_19  N02  C03  N04  C05  180.00   0.0  0
 M0W  CONST_20  N02  C03  C12  C07  180.00   0.0  0
 M0W  CONST_21  N02  C03  C12  C11    0.00   0.0  0
 M0W  CONST_22  H6   C08  C09  C10  180.00   0.0  0
 M0W  CONST_23  H8   C11  C12  C03    0.00   0.0  0
 M0W  CONST_24  H5   C05  N04  C03  180.00   0.0  0
 M0W  CONST_25  H7   C09  C08  C07  180.00   0.0  0
 M0W  CONST_26  H1   C10  C09  C08  180.00   0.0  0
 M0W  CONST_27  C12  C03  N02  C01  180.00   0.0  0
 M0W  CONST_28  N04  C03  N02  C01    0.00   0.0  0
 M0W  CONST_29  H9   N02  C03  C12    0.00   0.0  0
 M0W  Var_01    H2   C01  N02  C03  -61.81  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
 M0W  plan-1  C10  0.020
 M0W  plan-1  C03  0.020
 M0W  plan-1  C05  0.020
 M0W  plan-1  C07  0.020
 M0W  plan-1  C08  0.020
 M0W  plan-1  C09  0.020
 M0W  plan-1  C11  0.020
 M0W  plan-1  C12  0.020
 M0W  plan-1  N02  0.020
 M0W  plan-1  N04  0.020
 M0W  plan-1  N06  0.020
 M0W  plan-1  H1   0.020
 M0W  plan-1  H5   0.020
 M0W  plan-1  H6   0.020
 M0W  plan-1  H7   0.020
 M0W  plan-1  H8   0.020
 M0W  plan-2  C01  0.020
 M0W  plan-2  C03  0.020
 M0W  plan-2  N02  0.020
 M0W  plan-2  H9   0.020

