# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon Aug  1 05:48:09 2022
#   Inital geometry file: a 69 line input string
#   Ligand name: ~{N}-(3-bromanyl-2,6-dimethyl-pyridin-4-yl)propanamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCC(=O)Nc1cc(C)nc(C)c1Br
#
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
 QWH  QWH  "~{N}-(3-bromanyl-2,6-dimethyl-pyridin-4-yl)propanamide"  ligand  27  14  .  2022-08-10  2023-02-15
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

data_comp_QWH
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
 QWH  C1   C   CR6   0   0.537  -33.4994  22.2614   -7.7928
 QWH  C2   C   CR6   0  -0.299  -32.9850  21.2202   -8.5816
 QWH  C7   C   C     0   0.555  -33.2344  23.4453   -5.6290
 QWH  C8   C   CR6   0   0.234  -34.6114  23.0174   -9.7835
 QWH  C9   C   CH2   0  -0.591  -32.7655  23.1508   -4.2215
 QWH  C12  C   CH3   0  -0.657  -32.8535  24.3441   -3.2891
 QWH  C14  C   CH3   0  -0.729  -35.5090  23.9962  -10.4793
 QWH  N3   N   N     0  -0.451  -34.1086  22.0249  -10.5086
 QWH  C4   C   CR6   0   0.255  -33.3100  21.1298   -9.9327
 QWH  N5   N   NH1   0  -0.753  -33.1899  22.3418   -6.4460
 QWH  C6   C   CR16  0  -0.385  -34.3382  23.1711   -8.4322
 QWH  O10  O   O     0  -0.441  -33.5979  24.5405   -5.9983
 QWH  BR1  BR  BR    0  -0.022  -31.8275  19.9321   -7.8259
 QWH  H18  H   HCH2  0   0.274  -33.3535  22.3151   -3.8305
 QWH  H17  H   HCH2  0   0.277  -31.7361  22.7832   -4.2759
 QWH  H21  H   HCH3  0   0.238  -32.4980  24.0637   -2.2987
 QWH  H20  H   HCH3  0   0.231  -32.2419  25.1755   -3.6368
 QWH  H1   H   HCH3  0   0.231  -33.8781  24.6990   -3.1859
 QWH  H24  H   HCH3  0   0.259  -33.1653  20.1767  -11.8239
 QWH  H23  H   HCH3  0   0.255  -31.6924  20.0482  -10.8601
 QWH  H22  H   HCH3  0   0.255  -33.0843  19.0523  -10.4647
 QWH  H27  H   HCH3  0   0.250  -35.6761  23.6994  -11.5122
 QWH  H26  H   HCH3  0   0.251  -36.4751  24.0673   -9.9782
 QWH  H25  H   HCH3  0   0.253  -35.0725  24.9962  -10.4754
 QWH  H15  H   HNH1  0   0.418  -32.8186  21.5068   -6.0162
 QWH  H16  H   HCR6  0   0.285  -34.7872  23.9858   -7.8885
 QWH  C13  C   CH3   0  -0.733  -32.7825  20.0405  -10.8155

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
 QWH  C13  C4   single    1.498  0.020  1.498
 QWH  N3   C4   aromatic  1.331  0.020  1.331
 QWH  N3   C8   aromatic  1.328  0.020  1.328
 QWH  C14  C8   single    1.499  0.020  1.499
 QWH  C4   C2   aromatic  1.393  0.020  1.393
 QWH  C8   C6   aromatic  1.387  0.020  1.387
 QWH  C2   C1   aromatic  1.404  0.020  1.404
 QWH  C2   BR1  single    1.889  0.020  1.889
 QWH  C6   C1   aromatic  1.393  0.020  1.393
 QWH  C1   N5   single    1.384  0.020  1.384
 QWH  N5   C7   single    1.374  0.020  1.374
 QWH  O10  C7   double    1.212  0.020  1.212
 QWH  C7   C9   single    1.513  0.020  1.513
 QWH  C9   C12  single    1.517  0.020  1.517
 QWH  C9   H18  single    0.970  0.020  1.090
 QWH  C9   H17  single    0.970  0.020  1.090
 QWH  C12  H21  single    0.970  0.020  1.090
 QWH  C12  H20  single    0.970  0.020  1.090
 QWH  C12  H1   single    0.970  0.020  1.090
 QWH  C13  H24  single    0.970  0.020  1.090
 QWH  C13  H23  single    0.970  0.020  1.090
 QWH  C13  H22  single    0.970  0.020  1.090
 QWH  C14  H27  single    0.970  0.020  1.090
 QWH  C14  H26  single    0.970  0.020  1.090
 QWH  C14  H25  single    0.970  0.020  1.090
 QWH  N5   H15  single    0.860  0.020  1.020
 QWH  C6   H16  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
 QWH  C6   C1   N5   122.91  3.000
 QWH  N5   C1   C2   120.52  3.000
 QWH  C6   C1   C2   116.56  3.000
 QWH  BR1  C2   C4   119.13  3.000
 QWH  BR1  C2   C1   120.35  3.000
 QWH  C4   C2   C1   120.51  3.000
 QWH  O10  C7   N5   123.68  3.000
 QWH  O10  C7   C9   123.55  3.000
 QWH  N5   C7   C9   112.77  3.000
 QWH  C6   C8   N3   122.69  3.000
 QWH  C6   C8   C14  119.85  3.000
 QWH  N3   C8   C14  117.46  3.000
 QWH  H17  C9   H18  105.47  3.000
 QWH  H17  C9   C12  110.45  3.000
 QWH  H18  C9   C12  110.49  3.000
 QWH  H17  C9   C7   108.11  3.000
 QWH  H18  C9   C7   108.34  3.000
 QWH  C12  C9   C7   113.63  3.000
 QWH  H1   C12  H20  108.04  3.000
 QWH  H1   C12  H21  107.75  3.000
 QWH  H20  C12  H21  107.67  3.000
 QWH  H1   C12  C9   111.66  3.000
 QWH  H20  C12  C9   111.82  3.000
 QWH  H21  C12  C9   109.73  3.000
 QWH  H25  C14  H26  107.04  3.000
 QWH  H25  C14  H27  108.35  3.000
 QWH  H26  C14  H27  108.54  3.000
 QWH  H25  C14  C8   110.93  3.000
 QWH  H26  C14  C8   111.08  3.000
 QWH  H27  C14  C8   110.77  3.000
 QWH  C4   N3   C8   119.58  3.000
 QWH  N3   C4   C13  116.45  3.000
 QWH  N3   C4   C2   121.09  3.000
 QWH  C13  C4   C2   122.46  3.000
 QWH  H15  N5   C7   115.02  3.000
 QWH  H15  N5   C1   116.64  3.000
 QWH  C7   N5   C1   128.17  3.000
 QWH  H16  C6   C8   119.55  3.000
 QWH  H16  C6   C1   120.88  3.000
 QWH  C8   C6   C1   119.57  3.000
 QWH  H22  C13  H23  107.21  3.000
 QWH  H22  C13  H24  108.31  3.000
 QWH  H23  C13  H24  108.24  3.000
 QWH  H22  C13  C4   111.82  3.000
 QWH  H23  C13  C4   111.77  3.000
 QWH  H24  C13  C4   109.36  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
 QWH  CONST_01  N3   C4   C2  C1      0.00   0.0  0
 QWH  CONST_02  N3   C8   C6  C1      0.00   0.0  0
 QWH  CONST_03  C8   N3   C4  C2      0.00   0.0  0
 QWH  CONST_04  C8   C6   C1  C2      0.00   0.0  0
 QWH  CONST_05  C6   C8   N3  C4      0.00   0.0  0
 QWH  CONST_06  C6   C1   C2  C4      0.00   0.0  0
 QWH  CONST_07  C13  C4   C2  C1    180.00   0.0  0
 QWH  CONST_08  C14  C8   C6  C1    180.00   0.0  0
 QWH  CONST_09  C13  C4   N3  C8    180.00   0.0  0
 QWH  CONST_10  N5   C1   C6  C8    180.00   0.0  0
 QWH  CONST_11  C4   N3   C8  C14   180.00   0.0  0
 QWH  CONST_12  BR1  C2   C4  N3    180.00   0.0  0
 QWH  CONST_13  N5   C1   C2  C4    180.00   0.0  0
 QWH  CONST_14  BR1  C2   C1  C6    180.00   0.0  0
 QWH  CONST_15  H16  C6   C1  C2    180.00   0.0  0
 QWH  CONST_16  H16  C6   C8  N3    180.00   0.0  0
 QWH  CONST_21  O10  C7   N5  C1      0.00   0.0  0
 QWH  CONST_22  C9   C7   N5  C1    180.00   0.0  0
 QWH  CONST_23  H15  N5   C7  C9      0.00   0.0  0
 QWH  CONST_24  H15  N5   C7  O10   180.00   0.0  0
 QWH  Var_01    H24  C13  C4  C2   -179.73  30.0  2
 QWH  Var_02    H23  C13  C4  C2    -59.90  30.0  2
 QWH  Var_03    H22  C13  C4  C2     60.31  30.0  2
 QWH  Var_04    H24  C13  C4  N3     -0.13  30.0  2
 QWH  Var_05    H23  C13  C4  N3    119.70  30.0  2
 QWH  Var_06    H22  C13  C4  N3   -120.10  30.0  2
 QWH  Var_07    H27  C14  C8  N3      3.80  30.0  2
 QWH  Var_08    H26  C14  C8  N3    124.51  30.0  2
 QWH  Var_09    H25  C14  C8  N3   -116.57  30.0  2
 QWH  Var_10    H27  C14  C8  C6   -176.13  30.0  2
 QWH  Var_11    H26  C14  C8  C6    -55.42  30.0  2
 QWH  Var_12    H25  C14  C8  C6     63.50  30.0  2
 QWH  Var_13    N5   C7   C9  C12  -177.93  30.0  1
 QWH  Var_14    O10  C7   C9  C12     2.74  30.0  1
 QWH  Var_15    H21  C12  C9  C7   -179.76  30.0  3
 QWH  Var_16    H20  C12  C9  C7    -60.36  30.0  3
 QWH  Var_17    H1   C12  C9  C7     60.84  30.0  3
 QWH  Var_18    H18  C9   C7  N5    -54.73  30.0  3
 QWH  Var_19    H17  C9   C7  N5     59.09  30.0  3
 QWH  Var_20    H18  C9   C7  O10   125.93  30.0  3
 QWH  Var_21    H17  C9   C7  O10  -120.24  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
 QWH  plan-1  C1   0.020
 QWH  plan-1  C2   0.020
 QWH  plan-1  C8   0.020
 QWH  plan-1  C14  0.020
 QWH  plan-1  N3   0.020
 QWH  plan-1  C4   0.020
 QWH  plan-1  N5   0.020
 QWH  plan-1  C6   0.020
 QWH  plan-1  BR1  0.020
 QWH  plan-1  H16  0.020
 QWH  plan-1  C13  0.020
 QWH  plan-2  C1   0.020
 QWH  plan-2  C7   0.020
 QWH  plan-2  C9   0.020
 QWH  plan-2  N5   0.020
 QWH  plan-2  O10  0.020
 QWH  plan-2  H15  0.020

