# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun Jul 31 22:10:34 2022
#   Inital geometry file: a 61 line input string
#   Ligand name: N-methyl-1-(quinoxalin-6-yl)methanamine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CNCc1ccc2nccnc2c1
#
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
 KWU  KWU  "N-methyl-1-(quinoxalin-6-yl)methanamine"
  ligand  24  13  .  2022-08-10  2022-08-10
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_KWU
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
 KWU  N1    N  N     0  -0.379  -12.3221   -9.5350   0.4026
 KWU  C5    C  CR16  0  -0.289  -15.8124  -10.5798   0.9319
 KWU  C6    C  CR16  0  -0.272  -15.6543  -11.9356   0.8983
 KWU  C7    C  CR6   0   0.105  -14.3782  -12.5257   0.7086
 KWU  C8    C  CR16  0  -0.374  -13.2850  -11.7180   0.5435
 KWU  C10   C  CR66  0   0.213  -14.6932   -9.7338   0.7658
 KWU  C12   C  CH3   0  -0.518  -15.0819  -16.0447  -0.3358
 KWU  C11   C  CH2   0  -0.329  -14.2551  -14.0234   0.6835
 KWU  C9    C  CR66  0   0.249  -13.4168  -10.3122   0.5701
 KWU  C3    C  CR16  0  -0.119  -13.7799   -7.6668   0.6326
 KWU  C2    C  CR16  0  -0.118  -12.5039   -8.2444   0.4338
 KWU  N12   N  NH1   0  -0.585  -15.1174  -14.5960  -0.3308
 KWU  N4    N  N     0  -0.375  -14.8517   -8.3912   0.7951
 KWU  H5    H  HCR6  0   0.265  -16.7858  -10.1314   1.0840
 KWU  H6    H  HCR6  0   0.258  -16.5150  -12.5804   1.0212
 KWU  H8    H  HCR6  0   0.261  -12.2985  -12.1385   0.3879
 KWU  H122  H  HCH3  0   0.234  -15.7001  -16.4243  -1.1489
 KWU  H123  H  HCH3  0   0.196  -14.0756  -16.4706  -0.4503
 KWU  H120  H  HCH3  0   0.224  -15.4950  -16.4280   0.5991
 KWU  H111  H  HCH2  0   0.241  -14.5687  -14.4224   1.6544
 KWU  H112  H  HCH2  0   0.219  -13.1976  -14.3041   0.5656
 KWU  H3    H  HCR6  0   0.274  -13.8875   -6.5882   0.6530
 KWU  H2    H  HCR6  0   0.274  -11.6377   -7.6058   0.3012
 KWU  H121  H  HNH1  0   0.347  -14.8280  -14.2530  -1.2385

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
 KWU  N12  C12   single    1.449  0.020  1.449
 KWU  N12  C11   single    1.449  0.020  1.449
 KWU  N1   C2    aromatic  1.304  0.020  1.304
 KWU  N1   C9    aromatic  1.353  0.020  1.353
 KWU  C2   C3    aromatic  1.415  0.020  1.415
 KWU  C8   C9    aromatic  1.412  0.020  1.412
 KWU  C8   C7    aromatic  1.369  0.020  1.369
 KWU  C9   C10   aromatic  1.415  0.020  1.415
 KWU  C3   N4    aromatic  1.304  0.020  1.304
 KWU  C11  C7    single    1.503  0.020  1.503
 KWU  C7   C6    aromatic  1.419  0.020  1.419
 KWU  C10  N4    aromatic  1.352  0.020  1.352
 KWU  C10  C5    aromatic  1.413  0.020  1.413
 KWU  C6   C5    aromatic  1.365  0.020  1.365
 KWU  C5   H5    single    0.930  0.020  1.080
 KWU  C6   H6    single    0.930  0.020  1.080
 KWU  C8   H8    single    0.930  0.020  1.080
 KWU  C12  H122  single    0.970  0.020  1.090
 KWU  C12  H123  single    0.970  0.020  1.090
 KWU  C12  H120  single    0.970  0.020  1.090
 KWU  C11  H111  single    0.970  0.020  1.090
 KWU  C11  H112  single    0.970  0.020  1.090
 KWU  C3   H3    single    0.930  0.020  1.080
 KWU  C2   H2    single    0.930  0.020  1.080
 KWU  N12  H121  single    0.890  0.020  1.040

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
 KWU  C2    N1   C9    116.93  3.000
 KWU  H5    C5   C10   118.74  3.000
 KWU  H5    C5   C6    121.26  3.000
 KWU  C10   C5   C6    120.00  3.000
 KWU  H6    C6   C7    118.86  3.000
 KWU  H6    C6   C5    119.78  3.000
 KWU  C7    C6   C5    121.36  3.000
 KWU  C11   C7   C8    121.36  3.000
 KWU  C11   C7   C6    119.37  3.000
 KWU  C8    C7   C6    119.27  3.000
 KWU  H8    C8   C9    118.29  3.000
 KWU  H8    C8   C7    121.01  3.000
 KWU  C9    C8   C7    120.70  3.000
 KWU  N4    C10  C9    120.97  3.000
 KWU  N4    C10  C5    119.95  3.000
 KWU  C9    C10  C5    119.08  3.000
 KWU  H120  C12  H123  107.44  3.000
 KWU  H120  C12  H122  107.58  3.000
 KWU  H123  C12  H122  107.87  3.000
 KWU  H120  C12  N12   109.80  3.000
 KWU  H123  C12  N12   114.23  3.000
 KWU  H122  C12  N12   109.69  3.000
 KWU  H112  C11  H111  106.09  3.000
 KWU  H112  C11  N12   113.33  3.000
 KWU  H111  C11  N12   107.82  3.000
 KWU  H112  C11  C7    109.55  3.000
 KWU  H111  C11  C7    108.95  3.000
 KWU  N12   C11  C7    110.90  3.000
 KWU  C10   C9   C8    119.58  3.000
 KWU  C10   C9   N1    120.81  3.000
 KWU  C8    C9   N1    119.61  3.000
 KWU  H3    C3   N4    117.96  3.000
 KWU  H3    C3   C2    119.89  3.000
 KWU  N4    C3   C2    122.15  3.000
 KWU  H2    C2   C3    119.82  3.000
 KWU  H2    C2   N1    117.95  3.000
 KWU  C3    C2   N1    122.23  3.000
 KWU  H121  N12  C11   108.88  3.000
 KWU  H121  N12  C12   109.18  3.000
 KWU  C11   N12  C12   112.51  3.000
 KWU  C3    N4   C10   116.91  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
 KWU  CONST_01  N4    C3   C2   N1      0.00   0.0  0
 KWU  CONST_02  C7    C8   C9   N1    180.00   0.0  0
 KWU  CONST_03  N4    C10  C9   N1      0.00   0.0  0
 KWU  CONST_04  C5    C10  C9   N1    180.00   0.0  0
 KWU  CONST_05  C8    C9   C10  C5      0.00   0.0  0
 KWU  CONST_06  C3    N4   C10  C5    180.00   0.0  0
 KWU  CONST_07  C8    C7   C6   C5      0.00   0.0  0
 KWU  CONST_08  C9    C8   C7   C6      0.00   0.0  0
 KWU  CONST_09  C9    C10  C5   C6      0.00   0.0  0
 KWU  CONST_10  N4    C10  C5   C6    180.00   0.0  0
 KWU  CONST_11  C10   C9   C8   C7      0.00   0.0  0
 KWU  CONST_12  C10   C5   C6   C7      0.00   0.0  0
 KWU  CONST_13  C2    N1   C9   C8    180.00   0.0  0
 KWU  CONST_14  N4    C10  C9   C8    180.00   0.0  0
 KWU  CONST_15  C2    N1   C9   C10     0.00   0.0  0
 KWU  CONST_16  C2    C3   N4   C10     0.00   0.0  0
 KWU  CONST_17  C3    C2   N1   C9      0.00   0.0  0
 KWU  CONST_18  C3    N4   C10  C9      0.00   0.0  0
 KWU  CONST_19  C11   C7   C6   C5    180.00   0.0  0
 KWU  CONST_20  C9    C8   C7   C11   180.00   0.0  0
 KWU  CONST_21  H3    C3   C2   N1    180.00   0.0  0
 KWU  CONST_22  H8    C8   C9   N1      0.00   0.0  0
 KWU  CONST_23  H8    C8   C7   C6    180.00   0.0  0
 KWU  CONST_24  H5    C5   C6   C7    180.00   0.0  0
 KWU  CONST_25  H6    C6   C7   C8    180.00   0.0  0
 KWU  CONST_26  H8    C8   C9   C10   180.00   0.0  0
 KWU  CONST_27  H3    C3   N4   C10   180.00   0.0  0
 KWU  CONST_28  H6    C6   C5   C10   180.00   0.0  0
 KWU  CONST_29  H2    C2   N1   C9    180.00   0.0  0
 KWU  CONST_30  H5    C5   C10  C9    180.00   0.0  0
 KWU  CONST_31  H2    C2   C3   N4    180.00   0.0  0
 KWU  CONST_32  H5    C5   C10  N4      0.00   0.0  0
 KWU  Var_01    N12   C11  C7   C6     56.26  30.0  2
 KWU  Var_02    N12   C11  C7   C8   -123.31  30.0  2
 KWU  Var_03    H111  C11  C7   C6    -62.25  30.0  2
 KWU  Var_04    H112  C11  C7   C6   -177.90  30.0  2
 KWU  Var_05    H111  C11  C7   C8    118.17  30.0  2
 KWU  Var_06    H112  C11  C7   C8      2.52  30.0  2
 KWU  Var_07    C12   N12  C11  C7   -176.80  30.0  1
 KWU  Var_08    H121  N12  C11  C7     62.03  30.0  1
 KWU  Var_09    H111  C11  N12  C12   -57.61  30.0  3
 KWU  Var_10    H112  C11  N12  C12    59.50  30.0  3
 KWU  Var_11    H122  C12  N12  C11  -176.82  30.0  3
 KWU  Var_12    H123  C12  N12  C11   -55.60  30.0  3
 KWU  Var_13    H120  C12  N12  C11    65.15  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
 KWU  plan-1  N1   0.020
 KWU  plan-1  C5   0.020
 KWU  plan-1  C6   0.020
 KWU  plan-1  C7   0.020
 KWU  plan-1  C8   0.020
 KWU  plan-1  C10  0.020
 KWU  plan-1  C11  0.020
 KWU  plan-1  C9   0.020
 KWU  plan-1  C3   0.020
 KWU  plan-1  C2   0.020
 KWU  plan-1  N4   0.020
 KWU  plan-1  H5   0.020
 KWU  plan-1  H6   0.020
 KWU  plan-1  H8   0.020
 KWU  plan-1  H3   0.020
 KWU  plan-1  H2   0.020

