# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Apr  3 19:14:25 2020
#   Inital geometry file: a 93 line input string
#   Ligand name: 5-[(4-methylbenzyl)oxy]quinazoline-2,4-diamine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Cc1ccc(COc2cccc3nc(N)nc(N)c23)cc1
#
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
 4JV  4JV  5-[(4-methylbenzyl)oxy]quinazoline-2,4-diamine  ligand  37  21  .  2021-08-04  2021-08-04  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_4JV
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
 4JV  C11  C  CR16  0  -0.228   2.4729  -2.9469  -0.0029
 4JV  C18  C  CR16  0  -0.286  -4.5041   0.3957  -1.1734
 4JV  C19  C  CR16  0  -0.287  -4.4688   0.4215   1.2161
 4JV  C16  C  CR16  0  -0.275  -3.3725  -0.4060  -1.1824
 4JV  C17  C  CR16  0  -0.274  -3.3373  -0.3807   1.2092
 4JV  C5   C  CR16  0  -0.354   3.4980  -2.0405   0.0086
 4JV  C8   C  CR16  0  -0.426   1.1312  -2.5416  -0.0060
 4JV  C1   C  CR66  0  -0.187   1.8676  -0.2253   0.0132
 4JV  C20  C  CR6   0   0.091  -5.0716   0.8230   0.0257
 4JV  C15  C  CR6   0   0.075  -2.7772  -0.8065   0.0093
 4JV  C2   C  CR66  0   0.267   3.2172  -0.6567   0.0176
 4JV  C3   C  CR6   0   0.422   0.8297  -1.1949   0.0017
 4JV  C4   C  CR6   0   0.500   1.6872   1.2087   0.0179
 4JV  C12  C  CR6   0   0.516   3.9574   1.4864   0.0426
 4JV  C13  C  CH2   0  -0.267  -1.5295  -1.6333   0.0002
 4JV  N6   N  N     0  -0.535   4.2572   0.2042   0.0309
 4JV  N9   N  N     0  -0.513   2.7264   2.0230   0.0333
 4JV  N10  N  NH2   0  -0.825   0.4851   1.7889   0.0060
 4JV  N14  N  NH2   0  -0.825   4.9779   2.3714   0.1015
 4JV  O7   O  O2    0  -0.493  -0.4296  -0.7244  -0.0007
 4JV  H1   H  HCR6  0   0.262   2.6916  -4.0072  -0.0095
 4JV  H2   H  HCR6  0   0.250  -4.9516   0.6937  -2.1142
 4JV  H3   H  HCR6  0   0.250  -4.8889   0.7398   2.1627
 4JV  H4   H  HCR6  0   0.253  -2.9501  -0.7227  -2.1288
 4JV  H5   H  HCR6  0   0.253  -2.8877  -0.6776   2.1493
 4JV  H6   H  HCR6  0   0.247   4.5319  -2.3594   0.0114
 4JV  H7   H  HCR6  0   0.285   0.3571  -3.2944  -0.0148
 4JV  H8   H  HCH3  0   0.251  -7.2086   1.0476   0.0162
 4JV  H9   H  HCH3  0   0.245  -6.3646   2.2898   0.9282
 4JV  H10  H  HCH3  0   0.245  -6.3539   2.3229  -0.8365
 4JV  H11  H  HCH2  0   0.249  -1.4814  -2.2770   0.8835
 4JV  H12  H  HCH2  0   0.249  -1.4904  -2.2697  -0.8887
 4JV  H13  H  HNH2  0   0.415  -0.3656   1.2565  -0.0047
 4JV  H14  H  HNH2  0   0.396   0.4368   2.7934   0.0123
 4JV  H15  H  HNH2  0   0.389   4.7882   3.3366  -0.1031
 4JV  H16  H  HNH2  0   0.388   5.9075   2.0415  -0.0909
 4JV  C21  C  CH3   0  -0.722  -6.3110   1.6692   0.0343

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
 4JV  C21  C20  single    1.501  0.020  1.501
 4JV  C20  C18  aromatic  1.394  0.020  1.394
 4JV  C20  C19  aromatic  1.393  0.020  1.393
 4JV  C18  C16  aromatic  1.387  0.020  1.387
 4JV  C19  C17  aromatic  1.387  0.020  1.387
 4JV  C16  C15  aromatic  1.391  0.020  1.391
 4JV  C17  C15  aromatic  1.391  0.020  1.391
 4JV  C15  C13  single    1.497  0.020  1.497
 4JV  C11  C8   aromatic  1.402  0.020  1.402
 4JV  C11  C5   aromatic  1.368  0.020  1.368
 4JV  C8   C3   aromatic  1.380  0.020  1.380
 4JV  C13  O7   single    1.427  0.020  1.427
 4JV  C5   C2   aromatic  1.412  0.020  1.412
 4JV  C3   O7   single    1.344  0.020  1.344
 4JV  C3   C1   aromatic  1.420  0.020  1.420
 4JV  C2   C1   aromatic  1.417  0.020  1.417
 4JV  C2   N6   aromatic  1.350  0.020  1.350
 4JV  C1   C4   aromatic  1.445  0.020  1.445
 4JV  N6   C12  aromatic  1.317  0.020  1.317
 4JV  C4   N10  single    1.335  0.020  1.335
 4JV  C4   N9   aromatic  1.320  0.020  1.320
 4JV  C12  N9   aromatic  1.343  0.020  1.343
 4JV  C12  N14  single    1.352  0.020  1.352
 4JV  C11  H1   single    0.930  0.020  1.080
 4JV  C18  H2   single    0.930  0.020  1.080
 4JV  C19  H3   single    0.930  0.020  1.080
 4JV  C16  H4   single    0.930  0.020  1.080
 4JV  C17  H5   single    0.930  0.020  1.080
 4JV  C5   H6   single    0.930  0.020  1.080
 4JV  C8   H7   single    0.930  0.020  1.080
 4JV  C21  H8   single    0.970  0.020  1.090
 4JV  C21  H9   single    0.970  0.020  1.090
 4JV  C21  H10  single    0.970  0.020  1.090
 4JV  C13  H11  single    0.970  0.020  1.090
 4JV  C13  H12  single    0.970  0.020  1.090
 4JV  N10  H13  single    0.860  0.020  1.020
 4JV  N10  H14  single    0.860  0.020  1.020
 4JV  N14  H15  single    0.890  0.020  1.040
 4JV  N14  H16  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
 4JV  H1   C11  C8   118.47  3.000
 4JV  H1   C11  C5   119.83  3.000
 4JV  C8   C11  C5   121.70  3.000
 4JV  H2   C18  C20  119.64  3.000
 4JV  H2   C18  C16  119.36  3.000
 4JV  C20  C18  C16  121.00  3.000
 4JV  H3   C19  C20  119.60  3.000
 4JV  H3   C19  C17  119.38  3.000
 4JV  C20  C19  C17  121.02  3.000
 4JV  H4   C16  C15  119.82  3.000
 4JV  H4   C16  C18  119.51  3.000
 4JV  C15  C16  C18  120.67  3.000
 4JV  H5   C17  C15  119.83  3.000
 4JV  H5   C17  C19  119.51  3.000
 4JV  C15  C17  C19  120.66  3.000
 4JV  H6   C5   C2   118.61  3.000
 4JV  H6   C5   C11  121.37  3.000
 4JV  C2   C5   C11  120.02  3.000
 4JV  H7   C8   C3   121.58  3.000
 4JV  H7   C8   C11  118.99  3.000
 4JV  C3   C8   C11  119.43  3.000
 4JV  C4   C1   C3   125.88  3.000
 4JV  C4   C1   C2   114.90  3.000
 4JV  C3   C1   C2   119.22  3.000
 4JV  C21  C20  C19  120.99  3.000
 4JV  C19  C20  C18  118.07  3.000
 4JV  C21  C20  C18  120.94  3.000
 4JV  C13  C15  C17  120.66  3.000
 4JV  C13  C15  C16  120.70  3.000
 4JV  C17  C15  C16  118.59  3.000
 4JV  N6   C2   C1   122.66  3.000
 4JV  N6   C2   C5   118.15  3.000
 4JV  C1   C2   C5   119.19  3.000
 4JV  O7   C3   C1   116.46  3.000
 4JV  C1   C3   C8   120.43  3.000
 4JV  O7   C3   C8   123.11  3.000
 4JV  N10  C4   N9   116.16  3.000
 4JV  N9   C4   C1   120.91  3.000
 4JV  N10  C4   C1   122.93  3.000
 4JV  N14  C12  N9   115.51  3.000
 4JV  N14  C12  N6   117.76  3.000
 4JV  N9   C12  N6   126.71  3.000
 4JV  H12  C13  H11  108.19  3.000
 4JV  H12  C13  O7   110.02  3.000
 4JV  H11  C13  O7   109.96  3.000
 4JV  H12  C13  C15  110.86  3.000
 4JV  H11  C13  C15  110.91  3.000
 4JV  O7   C13  C15  106.90  3.000
 4JV  C12  N6   C2   116.46  3.000
 4JV  C12  N9   C4   118.37  3.000
 4JV  H14  N10  H13  119.29  3.000
 4JV  H14  N10  C4   118.51  3.000
 4JV  H13  N10  C4   122.20  3.000
 4JV  H16  N14  H15  116.80  3.000
 4JV  H16  N14  C12  118.36  3.000
 4JV  H15  N14  C12  118.52  3.000
 4JV  C13  O7   C3   119.95  3.000
 4JV  H10  C21  H9   108.18  3.000
 4JV  H10  C21  H8   107.21  3.000
 4JV  H9   C21  H8   107.30  3.000
 4JV  H10  C21  C20  111.48  3.000
 4JV  H9   C21  C20  111.50  3.000
 4JV  H8   C21  C20  110.96  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
 4JV  CONST_01  C1   C3   C8   C11    0.00   0.0  0
 4JV  CONST_02  C1   C2   C5   C11    0.00   0.0  0
 4JV  CONST_03  N6   C2   C5   C11  180.00   0.0  0
 4JV  CONST_04  C17  C19  C20  C18    0.00   0.0  0
 4JV  CONST_05  C17  C15  C16  C18    0.00   0.0  0
 4JV  CONST_06  C16  C18  C20  C19    0.00   0.0  0
 4JV  CONST_07  C16  C15  C17  C19    0.00   0.0  0
 4JV  CONST_08  C3   C8   C11  C5     0.00   0.0  0
 4JV  CONST_09  C3   C1   C2   C5     0.00   0.0  0
 4JV  CONST_10  C4   C1   C2   C5   180.00   0.0  0
 4JV  CONST_11  C12  N6   C2   C5   180.00   0.0  0
 4JV  CONST_12  C2   C5   C11  C8     0.00   0.0  0
 4JV  CONST_13  C2   C1   C3   C8     0.00   0.0  0
 4JV  CONST_14  C4   C1   C3   C8   180.00   0.0  0
 4JV  CONST_15  C12  N6   C2   C1     0.00   0.0  0
 4JV  CONST_16  C12  N9   C4   C1     0.00   0.0  0
 4JV  CONST_17  C15  C16  C18  C20    0.00   0.0  0
 4JV  CONST_18  C15  C17  C19  C20    0.00   0.0  0
 4JV  CONST_19  N9   C4   C1   C2     0.00   0.0  0
 4JV  CONST_20  N9   C12  N6   C2     0.00   0.0  0
 4JV  CONST_21  N6   C2   C1   C3   180.00   0.0  0
 4JV  CONST_22  N9   C4   C1   C3   180.00   0.0  0
 4JV  CONST_23  N6   C2   C1   C4     0.00   0.0  0
 4JV  CONST_24  N6   C12  N9   C4     0.00   0.0  0
 4JV  CONST_25  O7   C3   C8   C11  180.00   0.0  0
 4JV  CONST_26  C13  C15  C16  C18  180.00   0.0  0
 4JV  CONST_27  C13  C15  C17  C19  180.00   0.0  0
 4JV  CONST_28  C21  C20  C18  C16  180.00   0.0  0
 4JV  CONST_29  C21  C20  C19  C17  180.00   0.0  0
 4JV  CONST_30  O7   C3   C1   C2   180.00   0.0  0
 4JV  CONST_31  N10  C4   C1   C2   180.00   0.0  0
 4JV  CONST_32  N14  C12  N6   C2   180.00   0.0  0
 4JV  CONST_33  N10  C4   C1   C3     0.00   0.0  0
 4JV  CONST_34  O7   C3   C1   C4     0.00   0.0  0
 4JV  CONST_35  N14  C12  N9   C4   180.00   0.0  0
 4JV  CONST_36  N10  C4   N9   C12  180.00   0.0  0
 4JV  CONST_37  H3   C19  C20  C18  180.00   0.0  0
 4JV  CONST_38  H2   C18  C20  C19  180.00   0.0  0
 4JV  CONST_39  H5   C17  C15  C16  180.00   0.0  0
 4JV  CONST_40  H4   C16  C15  C17  180.00   0.0  0
 4JV  CONST_41  H7   C8   C11  C5   180.00   0.0  0
 4JV  CONST_42  H6   C5   C11  C8   180.00   0.0  0
 4JV  CONST_43  H1   C11  C5   C2   180.00   0.0  0
 4JV  CONST_44  H13  N10  C4   C1     0.00   0.0  0
 4JV  CONST_45  H14  N10  C4   C1   180.00   0.0  0
 4JV  CONST_46  H15  N14  C12  N6   180.00   0.0  0
 4JV  CONST_47  H16  N14  C12  N6     0.00   0.0  0
 4JV  Var_01    O7   C13  C15  C16   89.83  30.0  2
 4JV  Var_02    H8   C21  C20  C18   87.28  30.0  2

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
 4JV  plan-1  C18  0.020
 4JV  plan-1  C19  0.020
 4JV  plan-1  C16  0.020
 4JV  plan-1  C17  0.020
 4JV  plan-1  C20  0.020
 4JV  plan-1  C15  0.020
 4JV  plan-1  C13  0.020
 4JV  plan-1  H2   0.020
 4JV  plan-1  H3   0.020
 4JV  plan-1  H4   0.020
 4JV  plan-1  H5   0.020
 4JV  plan-1  C21  0.020
 4JV  plan-2  C11  0.020
 4JV  plan-2  C5   0.020
 4JV  plan-2  C8   0.020
 4JV  plan-2  C1   0.020
 4JV  plan-2  C2   0.020
 4JV  plan-2  C3   0.020
 4JV  plan-2  C4   0.020
 4JV  plan-2  C12  0.020
 4JV  plan-2  N6   0.020
 4JV  plan-2  N9   0.020
 4JV  plan-2  N10  0.020
 4JV  plan-2  N14  0.020
 4JV  plan-2  O7   0.020
 4JV  plan-2  H1   0.020
 4JV  plan-2  H6   0.020
 4JV  plan-2  H7   0.020
 4JV  plan-3  C4   0.020
 4JV  plan-3  N10  0.020
 4JV  plan-3  H13  0.020
 4JV  plan-3  H14  0.020
 4JV  plan-4  C12  0.020
 4JV  plan-4  N14  0.020
 4JV  plan-4  H15  0.020
 4JV  plan-4  H16  0.020

