# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Apr 14 11:40:14 2020
#   Inital geometry file: a 72 line input string
#   Ligand name: 1-(3-pyrimidin-2-yloxyphenyl)ethanone
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(=O)c1cccc(Oc2ncccn2)c1
#
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
 7MZ  7MZ  1-(3-pyrimidin-2-yloxyphenyl)ethanone  ligand  26  16  .  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_7MZ
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
 7MZ  C14  C  CR16  0  -0.362   4.2217  -0.8525  -0.8997
 7MZ  C13  C  CR16  0  -0.003   2.9799  -0.8019  -1.5054
 7MZ  C11  C  CR6   0   0.580   2.0854   0.0622   0.3606
 7MZ  C15  C  CR16  0  -0.015   4.2783  -0.3973   0.4085
 7MZ  C01  C  CH3   0  -0.801  -4.8380  -0.9298  -0.2334
 7MZ  O03  O  O     0  -0.391  -3.2215  -2.0900   1.0603
 7MZ  C04  C  CR6   0  -0.026  -2.4258  -0.1032   0.0886
 7MZ  C05  C  CR16  0  -0.327  -1.1617  -0.2683   0.6572
 7MZ  C06  C  CR6   0   0.379  -0.1803   0.6707   0.4196
 7MZ  C07  C  CR16  0  -0.293  -0.4199   1.7779  -0.3819
 7MZ  C08  C  CR16  0  -0.239  -1.6726   1.9385  -0.9504
 7MZ  C09  C  CR16  0  -0.288  -2.6726   1.0041  -0.7195
 7MZ  O10  O  O2    0  -0.498   1.0364   0.5353   1.0517
 7MZ  N12  N  N     0  -0.439   1.9015  -0.3450  -0.8778
 7MZ  N16  N  N     0  -0.424   3.2130   0.0633   1.0485
 7MZ  H1   H  HCR6  0   0.286   5.0952  -1.2229  -1.4139
 7MZ  H2   H  HCR6  0   0.285   2.8388  -1.1382  -2.5258
 7MZ  H3   H  HCR6  0   0.286   5.2108  -0.4001   0.9608
 7MZ  H4   H  HCH3  0   0.273  -5.5143  -1.7138   0.0989
 7MZ  H5   H  HCH3  0   0.268  -5.2559   0.0387   0.0439
 7MZ  H6   H  HCH3  0   0.272  -4.7823  -0.9542  -1.3233
 7MZ  H7   H  HCR6  0   0.278  -0.9499  -1.1206   1.2898
 7MZ  H8   H  HCR6  0   0.283   0.3602   2.5088  -0.5529
 7MZ  H9   H  HCR6  0   0.274  -1.8719   2.7985  -1.5751
 7MZ  H10  H  HCR6  0   0.269  -3.6428   1.1535  -1.1735
 7MZ  C02  C  C     0   0.371  -3.4753  -1.1271   0.3678

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
 7MZ  C08  C09  aromatic  1.388  0.020  1.388
 7MZ  C08  C07  aromatic  1.385  0.020  1.385
 7MZ  C09  C04  aromatic  1.393  0.020  1.393
 7MZ  C07  C06  aromatic  1.388  0.020  1.388
 7MZ  N12  C13  aromatic  1.329  0.020  1.329
 7MZ  N12  C11  aromatic  1.316  0.020  1.316
 7MZ  C13  C14  aromatic  1.383  0.020  1.383
 7MZ  O03  C02  double    1.213  0.020  1.213
 7MZ  C04  C02  single    1.493  0.020  1.493
 7MZ  C04  C05  aromatic  1.396  0.020  1.396
 7MZ  C06  C05  aromatic  1.379  0.020  1.379
 7MZ  C06  O10  single    1.378  0.020  1.378
 7MZ  C02  C01  single    1.502  0.020  1.502
 7MZ  O10  C11  single    1.342  0.020  1.342
 7MZ  C11  N16  aromatic  1.321  0.020  1.321
 7MZ  C14  C15  aromatic  1.386  0.020  1.386
 7MZ  N16  C15  aromatic  1.325  0.020  1.325
 7MZ  C14  H1   single    0.930  0.020  1.080
 7MZ  C13  H2   single    0.930  0.020  1.080
 7MZ  C15  H3   single    0.930  0.020  1.080
 7MZ  C01  H4   single    0.970  0.020  1.090
 7MZ  C01  H5   single    0.970  0.020  1.090
 7MZ  C01  H6   single    0.970  0.020  1.090
 7MZ  C05  H7   single    0.930  0.020  1.080
 7MZ  C07  H8   single    0.930  0.020  1.080
 7MZ  C08  H9   single    0.930  0.020  1.080
 7MZ  C09  H10  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
 7MZ  H1   C14  C15  121.96  3.000
 7MZ  H1   C14  C13  122.06  3.000
 7MZ  C15  C14  C13  115.98  3.000
 7MZ  H2   C13  N12  116.48  3.000
 7MZ  H2   C13  C14  121.21  3.000
 7MZ  N12  C13  C14  122.31  3.000
 7MZ  N16  C11  N12  127.54  3.000
 7MZ  N16  C11  O10  113.50  3.000
 7MZ  N12  C11  O10  118.96  3.000
 7MZ  H3   C15  N16  116.51  3.000
 7MZ  H3   C15  C14  121.01  3.000
 7MZ  N16  C15  C14  122.48  3.000
 7MZ  H6   C01  H5   107.05  3.000
 7MZ  H6   C01  H4   108.71  3.000
 7MZ  H5   C01  H4   108.92  3.000
 7MZ  H6   C01  C02  110.50  3.000
 7MZ  H5   C01  C02  111.24  3.000
 7MZ  H4   C01  C02  110.31  3.000
 7MZ  C09  C04  C05  119.39  3.000
 7MZ  C05  C04  C02  118.65  3.000
 7MZ  C09  C04  C02  121.96  3.000
 7MZ  H7   C05  C06  119.85  3.000
 7MZ  H7   C05  C04  120.55  3.000
 7MZ  C06  C05  C04  119.59  3.000
 7MZ  O10  C06  C07  119.72  3.000
 7MZ  O10  C06  C05  118.85  3.000
 7MZ  C07  C06  C05  121.33  3.000
 7MZ  H8   C07  C08  120.57  3.000
 7MZ  H8   C07  C06  120.37  3.000
 7MZ  C08  C07  C06  119.06  3.000
 7MZ  H9   C08  C09  119.92  3.000
 7MZ  H9   C08  C07  119.73  3.000
 7MZ  C09  C08  C07  120.35  3.000
 7MZ  H10  C09  C08  118.91  3.000
 7MZ  H10  C09  C04  120.82  3.000
 7MZ  C08  C09  C04  120.28  3.000
 7MZ  C06  O10  C11  119.25  3.000
 7MZ  C11  N12  C13  115.94  3.000
 7MZ  C15  N16  C11  115.74  3.000
 7MZ  C04  C02  O03  120.28  3.000
 7MZ  C04  C02  C01  118.22  3.000
 7MZ  O03  C02  C01  121.50  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
 7MZ  CONST_01  C11  N12  C13  C14     0.00   0.0  0
 7MZ  CONST_02  C11  N16  C15  C14     0.00   0.0  0
 7MZ  CONST_03  N16  C11  N12  C13     0.00   0.0  0
 7MZ  CONST_04  N16  C15  C14  C13     0.00   0.0  0
 7MZ  CONST_05  N12  C13  C14  C15     0.00   0.0  0
 7MZ  CONST_06  N12  C11  N16  C15     0.00   0.0  0
 7MZ  CONST_07  C07  C08  C09  C04     0.00   0.0  0
 7MZ  CONST_08  C07  C06  C05  C04     0.00   0.0  0
 7MZ  CONST_09  C08  C09  C04  C05     0.00   0.0  0
 7MZ  CONST_10  C08  C07  C06  C05     0.00   0.0  0
 7MZ  CONST_11  C09  C08  C07  C06     0.00   0.0  0
 7MZ  CONST_12  C09  C04  C05  C06     0.00   0.0  0
 7MZ  CONST_13  O10  C11  N12  C13   180.00   0.0  0
 7MZ  CONST_14  O10  C11  N16  C15   180.00   0.0  0
 7MZ  CONST_15  C08  C09  C04  C02   180.00   0.0  0
 7MZ  CONST_16  C06  C05  C04  C02   180.00   0.0  0
 7MZ  CONST_17  O10  C06  C05  C04   180.00   0.0  0
 7MZ  CONST_18  O10  C06  C07  C08   180.00   0.0  0
 7MZ  CONST_19  H3   C15  C14  C13   180.00   0.0  0
 7MZ  CONST_20  H2   C13  N12  C11   180.00   0.0  0
 7MZ  CONST_21  H9   C08  C09  C04   180.00   0.0  0
 7MZ  CONST_22  H10  C09  C04  C05   180.00   0.0  0
 7MZ  CONST_23  H8   C07  C06  C05   180.00   0.0  0
 7MZ  CONST_24  H7   C05  C06  C07   180.00   0.0  0
 7MZ  CONST_25  H1   C14  C13  N12   180.00   0.0  0
 7MZ  Var_01    C07  C06  O10  C11   -80.62  30.0  2
 7MZ  Var_02    N12  C11  O10  C06    -4.56  30.0  2
 7MZ  Var_03    C09  C04  C02  C01    -0.90  30.0  3
 7MZ  Var_04    H4   C01  C02  C04  -176.63  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
 7MZ  plan-1  C04  0.020
 7MZ  plan-1  C05  0.020
 7MZ  plan-1  C06  0.020
 7MZ  plan-1  C07  0.020
 7MZ  plan-1  C08  0.020
 7MZ  plan-1  C09  0.020
 7MZ  plan-1  O10  0.020
 7MZ  plan-1  H7   0.020
 7MZ  plan-1  H8   0.020
 7MZ  plan-1  H9   0.020
 7MZ  plan-1  H10  0.020
 7MZ  plan-1  C02  0.020
 7MZ  plan-2  C14  0.020
 7MZ  plan-2  C13  0.020
 7MZ  plan-2  C11  0.020
 7MZ  plan-2  C15  0.020
 7MZ  plan-2  O10  0.020
 7MZ  plan-2  N12  0.020
 7MZ  plan-2  N16  0.020
 7MZ  plan-2  H1   0.020
 7MZ  plan-2  H2   0.020
 7MZ  plan-2  H3   0.020
 7MZ  plan-3  C01  0.020
 7MZ  plan-3  O03  0.020
 7MZ  plan-3  C04  0.020
 7MZ  plan-3  C02  0.020

