# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Mar 17 23:37:44 2020
#   Inital geometry file: a 87 line input string
#   Ligand name: N-(2-phenylethyl)quinazolin-4-amine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: C(Cc1ccccc1)Nc2ncnc3ccccc23
#
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
 0SW  0SW  N-(2-phenylethyl)quinazolin-4-amine  ligand  34  19  .  2021-08-03  2021-08-03  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_0SW
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
 0SW  N11  N  NH1   0  -0.672  -0.2452   0.5022   0.0034
 0SW  C10  C  CR6   0   0.532  -1.3272  -0.2785   0.0022
 0SW  C2   C  CR66  0  -0.015  -2.6587   0.2770   0.0044
 0SW  C4   C  CR16  0  -0.305  -2.9529   1.6519   0.0119
 0SW  C6   C  CR16  0  -0.256  -4.2564   2.0834   0.0145
 0SW  C5   C  CR16  0  -0.245  -5.3063   1.1503   0.0088
 0SW  C3   C  CR16  0  -0.310  -5.0409  -0.1955   0.0004
 0SW  N8   N  N     0  -0.486  -1.1444  -1.5882  -0.0033
 0SW  C7   C  CR16  0   0.038  -2.2332  -2.3673  -0.0109
 0SW  N9   N  N     0  -0.466  -3.4831  -2.0046  -0.0111
 0SW  C1   C  CR66  0   0.237  -3.7112  -0.6611  -0.0020
 0SW  C12  C  CH2   0  -0.230   1.1050  -0.0211   0.0113
 0SW  C13  C  CH2   0  -0.567   2.1146   1.1204   0.0039
 0SW  C14  C  CR6   0   0.124   3.5193   0.5851   0.0060
 0SW  C19  C  CR16  0  -0.304   4.1711   0.3025   1.2042
 0SW  C18  C  CR16  0  -0.240   5.4519  -0.2339   1.2081
 0SW  C16  C  CR16  0  -0.270   6.1002  -0.4994   0.0089
 0SW  C15  C  CR16  0  -0.240   5.4599  -0.2213  -1.1918
 0SW  C17  C  CR16  0  -0.305   4.1796   0.3162  -1.1906
 0SW  H1   H  HNH1  0   0.416  -0.3566   1.5013   0.0275
 0SW  H2   H  HCR6  0   0.258  -2.1638   2.3927   0.0152
 0SW  H3   H  HCR6  0   0.267  -4.4741   3.1428   0.0207
 0SW  H4   H  HCR6  0   0.266  -6.3315   1.4974   0.0102
 0SW  H5   H  HCR6  0   0.261  -5.8409  -0.9243  -0.0045
 0SW  H6   H  HCR6  0   0.246  -2.0344  -3.4350  -0.0170
 0SW  H7   H  HCH2  0   0.242   1.2570  -0.6490   0.8934
 0SW  H8   H  HCH2  0   0.243   1.2594  -0.6623  -0.8605
 0SW  H9   H  HCH2  0   0.260   1.9541   1.7454  -0.8788
 0SW  H10  H  HCH2  0   0.260   1.9553   1.7561   0.8791
 0SW  H11  H  HCR6  0   0.248   3.6745   0.5093   2.1452
 0SW  H12  H  HCR6  0   0.254   5.9438  -0.4434   2.1494
 0SW  H13  H  HCR6  0   0.255   7.0983  -0.9184   0.0101
 0SW  H14  H  HCR6  0   0.254   5.9584  -0.4205  -2.1318
 0SW  H15  H  HCR6  0   0.249   3.6896   0.5340  -2.1325

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
 0SW  C18  C16  aromatic  1.389  0.020  1.389
 0SW  C18  C19  aromatic  1.389  0.020  1.389
 0SW  C16  C15  aromatic  1.389  0.020  1.389
 0SW  C19  C14  aromatic  1.393  0.020  1.393
 0SW  C15  C17  aromatic  1.389  0.020  1.389
 0SW  C14  C17  aromatic  1.393  0.020  1.393
 0SW  C14  C13  single    1.503  0.020  1.503
 0SW  C13  C12  single    1.524  0.020  1.524
 0SW  C12  N11  single    1.448  0.020  1.448
 0SW  N8   C7   aromatic  1.339  0.020  1.339
 0SW  N8   C10  aromatic  1.322  0.020  1.322
 0SW  C7   N9   aromatic  1.302  0.020  1.302
 0SW  N11  C10  single    1.334  0.020  1.334
 0SW  C10  C2   aromatic  1.443  0.020  1.443
 0SW  N9   C1   aromatic  1.363  0.020  1.363
 0SW  C1   C2   aromatic  1.410  0.020  1.410
 0SW  C1   C3   aromatic  1.409  0.020  1.409
 0SW  C2   C4   aromatic  1.406  0.020  1.406
 0SW  C3   C5   aromatic  1.372  0.020  1.372
 0SW  C4   C6   aromatic  1.373  0.020  1.373
 0SW  C5   C6   aromatic  1.405  0.020  1.405
 0SW  N11  H1   single    0.860  0.020  1.020
 0SW  C4   H2   single    0.930  0.020  1.080
 0SW  C6   H3   single    0.930  0.020  1.080
 0SW  C5   H4   single    0.930  0.020  1.080
 0SW  C3   H5   single    0.930  0.020  1.080
 0SW  C7   H6   single    0.930  0.020  1.080
 0SW  C12  H7   single    0.970  0.020  1.090
 0SW  C12  H8   single    0.970  0.020  1.090
 0SW  C13  H9   single    0.970  0.020  1.090
 0SW  C13  H10  single    0.970  0.020  1.090
 0SW  C19  H11  single    0.930  0.020  1.080
 0SW  C18  H12  single    0.930  0.020  1.080
 0SW  C16  H13  single    0.930  0.020  1.080
 0SW  C15  H14  single    0.930  0.020  1.080
 0SW  C17  H15  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
 0SW  H1   N11  C12  117.53  3.000
 0SW  H1   N11  C10  119.44  3.000
 0SW  C12  N11  C10  123.00  3.000
 0SW  N8   C10  C2   120.59  3.000
 0SW  C2   C10  N11  121.55  3.000
 0SW  N8   C10  N11  117.86  3.000
 0SW  C1   C2   C4   119.64  3.000
 0SW  C4   C2   C10  124.72  3.000
 0SW  C1   C2   C10  115.64  3.000
 0SW  H2   C4   C6   118.49  3.000
 0SW  H2   C4   C2   121.11  3.000
 0SW  C6   C4   C2   120.39  3.000
 0SW  H3   C6   C5   120.01  3.000
 0SW  H3   C6   C4   119.93  3.000
 0SW  C5   C6   C4   120.05  3.000
 0SW  H4   C5   C3   119.86  3.000
 0SW  H4   C5   C6   119.66  3.000
 0SW  C3   C5   C6   120.47  3.000
 0SW  H5   C3   C1   118.37  3.000
 0SW  H5   C3   C5   121.18  3.000
 0SW  C1   C3   C5   120.46  3.000
 0SW  C7   N8   C10  117.64  3.000
 0SW  H6   C7   N9   116.73  3.000
 0SW  H6   C7   N8   115.04  3.000
 0SW  N9   C7   N8   128.23  3.000
 0SW  C1   N9   C7   115.82  3.000
 0SW  N9   C1   C3   118.93  3.000
 0SW  C3   C1   C2   118.99  3.000
 0SW  N9   C1   C2   122.08  3.000
 0SW  H8   C12  H7   106.67  3.000
 0SW  H8   C12  C13  110.00  3.000
 0SW  H7   C12  C13  110.00  3.000
 0SW  H8   C12  N11  109.84  3.000
 0SW  H7   C12  N11  109.97  3.000
 0SW  C13  C12  N11  110.30  3.000
 0SW  H10  C13  H9   107.01  3.000
 0SW  H10  C13  C14  110.00  3.000
 0SW  H9   C13  C14  109.99  3.000
 0SW  H10  C13  C12  109.58  3.000
 0SW  H9   C13  C12  109.56  3.000
 0SW  C14  C13  C12  110.63  3.000
 0SW  C17  C14  C19  118.55  3.000
 0SW  C17  C14  C13  120.69  3.000
 0SW  C19  C14  C13  120.71  3.000
 0SW  H11  C19  C18  119.60  3.000
 0SW  H11  C19  C14  119.58  3.000
 0SW  C18  C19  C14  120.82  3.000
 0SW  H12  C18  C16  120.11  3.000
 0SW  H12  C18  C19  119.76  3.000
 0SW  C16  C18  C19  120.13  3.000
 0SW  H13  C16  C15  120.23  3.000
 0SW  H13  C16  C18  120.23  3.000
 0SW  C15  C16  C18  119.54  3.000
 0SW  H14  C15  C17  119.77  3.000
 0SW  H14  C15  C16  120.11  3.000
 0SW  C17  C15  C16  120.12  3.000
 0SW  H15  C17  C15  119.60  3.000
 0SW  H15  C17  C14  119.57  3.000
 0SW  C15  C17  C14  120.83  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
 0SW  CONST_01  N9   C7   N8   C10     0.00   0.0  0
 0SW  CONST_02  N9   C1   C2   C10     0.00   0.0  0
 0SW  CONST_03  C3   C1   C2   C10   180.00   0.0  0
 0SW  CONST_04  C6   C4   C2   C10   180.00   0.0  0
 0SW  CONST_05  C7   N8   C10  C2      0.00   0.0  0
 0SW  CONST_06  C7   N9   C1   C2      0.00   0.0  0
 0SW  CONST_07  C5   C3   C1   C2      0.00   0.0  0
 0SW  CONST_08  C5   C6   C4   C2      0.00   0.0  0
 0SW  CONST_09  N8   C10  C2   C4    180.00   0.0  0
 0SW  CONST_10  N9   C1   C2   C4    180.00   0.0  0
 0SW  CONST_11  C3   C1   C2   C4      0.00   0.0  0
 0SW  CONST_12  C3   C5   C6   C4      0.00   0.0  0
 0SW  CONST_13  C1   C2   C4   C6      0.00   0.0  0
 0SW  CONST_14  C1   C3   C5   C6      0.00   0.0  0
 0SW  CONST_15  N9   C1   C3   C5    180.00   0.0  0
 0SW  CONST_16  C7   N9   C1   C3    180.00   0.0  0
 0SW  CONST_17  C1   N9   C7   N8      0.00   0.0  0
 0SW  CONST_18  C1   C2   C10  N8      0.00   0.0  0
 0SW  CONST_19  C16  C18  C19  C14     0.00   0.0  0
 0SW  CONST_20  C16  C15  C17  C14     0.00   0.0  0
 0SW  CONST_21  C15  C16  C18  C19     0.00   0.0  0
 0SW  CONST_22  C15  C17  C14  C19     0.00   0.0  0
 0SW  CONST_23  C17  C15  C16  C18     0.00   0.0  0
 0SW  CONST_24  C17  C14  C19  C18     0.00   0.0  0
 0SW  CONST_25  C7   N8   C10  N11   180.00   0.0  0
 0SW  CONST_26  C1   C2   C10  N11   180.00   0.0  0
 0SW  CONST_27  C4   C2   C10  N11     0.00   0.0  0
 0SW  CONST_28  C18  C19  C14  C13   180.00   0.0  0
 0SW  CONST_29  C15  C17  C14  C13   180.00   0.0  0
 0SW  CONST_30  H6   C7   N8   C10   180.00   0.0  0
 0SW  CONST_31  H2   C4   C2   C10     0.00   0.0  0
 0SW  CONST_32  H5   C3   C1   C2    180.00   0.0  0
 0SW  CONST_33  H3   C6   C4   C2    180.00   0.0  0
 0SW  CONST_34  H4   C5   C6   C4    180.00   0.0  0
 0SW  CONST_35  H12  C18  C19  C14   180.00   0.0  0
 0SW  CONST_36  H14  C15  C17  C14   180.00   0.0  0
 0SW  CONST_37  H13  C16  C18  C19   180.00   0.0  0
 0SW  CONST_38  H15  C17  C14  C19   180.00   0.0  0
 0SW  CONST_39  H11  C19  C18  C16   180.00   0.0  0
 0SW  CONST_40  C12  N11  C10  C2    180.00   0.0  0
 0SW  CONST_41  C12  N11  C10  N8      0.00   0.0  0
 0SW  CONST_42  H1   N11  C10  C2      0.00   0.0  0
 0SW  Var_01    C19  C14  C13  C12   -88.14  30.0  2
 0SW  Var_02    C14  C13  C12  N11  -179.76  30.0  1
 0SW  Var_03    C13  C12  N11  C10   179.73  30.0  1

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
 0SW  plan-1  C13  0.020
 0SW  plan-1  C14  0.020
 0SW  plan-1  C19  0.020
 0SW  plan-1  C18  0.020
 0SW  plan-1  C16  0.020
 0SW  plan-1  C15  0.020
 0SW  plan-1  C17  0.020
 0SW  plan-1  H11  0.020
 0SW  plan-1  H12  0.020
 0SW  plan-1  H13  0.020
 0SW  plan-1  H14  0.020
 0SW  plan-1  H15  0.020
 0SW  plan-2  N11  0.020
 0SW  plan-2  C10  0.020
 0SW  plan-2  C2   0.020
 0SW  plan-2  C4   0.020
 0SW  plan-2  C6   0.020
 0SW  plan-2  C5   0.020
 0SW  plan-2  C3   0.020
 0SW  plan-2  N8   0.020
 0SW  plan-2  C7   0.020
 0SW  plan-2  N9   0.020
 0SW  plan-2  C1   0.020
 0SW  plan-2  H2   0.020
 0SW  plan-2  H3   0.020
 0SW  plan-2  H4   0.020
 0SW  plan-2  H5   0.020
 0SW  plan-2  H6   0.020
 0SW  plan-3  N11  0.020
 0SW  plan-3  C10  0.020
 0SW  plan-3  C12  0.020
 0SW  plan-3  H1   0.020

