# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat May  9 09:25:23 2020
#   Inital geometry file: a 142 line input string
#   Ligand name: N-(2-aminoethyl)-2-[4-(2,6-dioxo-1,3-dipropyl-2,3,6,7-tetrahydro-1H-purin-8-yl)phenoxy]acetamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCCN1C(=O)N(CCC)c2nc([nH]c2C1=O)c3ccc(OCC(=O)NCCN)cc3
#
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
 XAC  XAC  N-(2-aminoethyl)-2-[4-(2,6-dioxo-1,3-dipropyl-2,3,6,7-tetrahydro-1H-purin-8-yl)phenoxy]acetamide  ligand  59  31  .  2021-08-24  2021-08-24  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_XAC
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
 XAC  C1    C  CR6   0   0.546    4.1022  -1.8043   0.3316
 XAC  N1    N  NR6   0  -0.608    4.2662   1.0528   0.3530
 XAC  O1    O  O     0  -0.470    4.0834  -3.0231   0.3105
 XAC  C2    C  CR6   0   0.749    5.4221   0.3105   0.3510
 XAC  N2    N  NR6   0  -0.615    5.2967  -1.0770   0.3902
 XAC  O2    O  O     0  -0.491    6.5153   0.8433   0.3273
 XAC  C3    C  CR5   0   0.514    0.9909  -0.0220   0.2883
 XAC  N3    N  N     0  -0.486    1.8492   0.9920   0.3111
 XAC  C4    C  CR56  0   0.458    3.0604   0.4153   0.3268
 XAC  N4    N  NR15  0  -0.695    1.6225  -1.2088   0.2818
 XAC  O4    O  O     0  -0.482   -7.0489   0.8604   1.3835
 XAC  C5    C  CR56  0   0.116    2.9685  -0.9503   0.3102
 XAC  N5    N  NH1   0  -0.636   -7.8031  -0.1939  -0.4790
 XAC  C6    C  CH2   0  -0.296    6.5412  -1.8476   0.4312
 XAC  N6    N  NH2   0  -0.801  -11.4130  -1.0414  -0.2328
 XAC  C7    C  CH2   0  -0.433    7.0982  -2.1595  -0.9511
 XAC  C8    C  CH2   0  -0.306    4.3322   2.5073   0.2599
 XAC  C9    C  CH2   0  -0.436    4.4232   2.9985  -1.1779
 XAC  C10   C  CH3   0  -0.669    4.4596   4.5191  -1.2400
 XAC  C11   C  CH3   0  -0.669    8.3610  -3.0037  -0.8516
 XAC  C12   C  CR6   0   0.394   -3.2346   0.4739   0.3353
 XAC  C13   C  CR16  0  -0.332   -2.3862   1.5177   0.7158
 XAC  C14   C  CR16  0  -0.265   -1.0193   1.3480   0.6882
 XAC  C15   C  CR6   0  -0.010   -0.4558   0.1322   0.2881
 XAC  C16   C  CR16  0  -0.284   -1.3081  -0.8957  -0.1017
 XAC  C17   C  CR16  0  -0.365   -2.6851  -0.7353  -0.0851
 XAC  C18   C  CH2   0  -0.307   -5.4569  -0.2686  -0.0002
 XAC  C19   C  C     0   0.517   -6.8510   0.2108   0.3706
 XAC  C20   C  CH2   0  -0.277   -9.2216   0.0110  -0.2888
 XAC  C21   C  CH2   0  -0.292   -9.9922  -1.2996  -0.3892
 XAC  HN4   H  HNR5  0   0.432    1.1985  -2.1236   0.3131
 XAC  HN5   H  HNH1  0   0.405   -7.5190  -0.6655  -1.3236
 XAC  H6    H  HCH2  0   0.260    7.2688  -1.2914   1.0180
 XAC  H6A   H  HCH2  0   0.257    6.3357  -2.7707   0.9693
 XAC  HN6   H  HNH2  0   0.353  -11.9359  -1.8802  -0.4465
 XAC  HN6A  H  HNH2  0   0.344  -11.6141  -0.8298   0.7364
 XAC  H7    H  HCH2  0   0.230    6.3450  -2.6894  -1.5386
 XAC  H7A   H  HCH2  0   0.230    7.3155  -1.2278  -1.4777
 XAC  H8    H  HCH2  0   0.262    3.4352   2.9000   0.7376
 XAC  H8A   H  HCH2  0   0.263    5.1852   2.8522   0.8414
 XAC  H9    H  HCH2  0   0.233    5.3182   2.5856  -1.6488
 XAC  H9A   H  HCH2  0   0.231    3.5655   2.6236  -1.7418
 XAC  H10   H  HCH3  0   0.236    4.5356   4.8658  -2.2703
 XAC  H10A  H  HCH3  0   0.224    3.5573   4.9564  -0.8094
 XAC  H10B  H  HCH3  0   0.224    5.3153   4.9174  -0.6925
 XAC  H11   H  HCH3  0   0.235    8.7666  -3.2215  -1.8392
 XAC  H11A  H  HCH3  0   0.223    9.1376  -2.4911  -0.2814
 XAC  H11B  H  HCH3  0   0.223    8.1626  -3.9566  -0.3579
 XAC  H13   H  HCR6  0   0.273   -2.8109   2.4596   1.0385
 XAC  H14   H  HCR6  0   0.263   -0.3770   2.1643   0.9907
 XAC  H16   H  HCR6  0   0.259   -0.9153  -1.8433  -0.4479
 XAC  H17   H  HCR6  0   0.290   -3.3026  -1.5609  -0.4104
 XAC  H18   H  HCH2  0   0.258   -5.3658  -0.4695  -1.0729
 XAC  H18A  H  HCH2  0   0.269   -5.2807  -1.2127   0.5300
 XAC  H20   H  HCH2  0   0.246   -9.3728   0.4621   0.6913
 XAC  H20A  H  HCH2  0   0.241   -9.6026   0.7145  -1.0332
 XAC  H21   H  HCH2  0   0.203   -9.5786  -2.0113   0.3378
 XAC  H21A  H  HCH2  0   0.225   -9.8287  -1.7342  -1.3788
 XAC  O3    O  O2    0  -0.458   -4.5513   0.7278   0.4073

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
 XAC  C1   O1    double    1.219  0.020  1.219
 XAC  C1   N2    single    1.400  0.020  1.400
 XAC  C1   C5    single    1.420  0.020  1.420
 XAC  N1   C2    single    1.374  0.020  1.374
 XAC  N1   C4    single    1.364  0.020  1.364
 XAC  N1   C8    single    1.459  0.020  1.459
 XAC  C2   N2    single    1.394  0.020  1.394
 XAC  C2   O2    double    1.216  0.020  1.216
 XAC  N2   C6    single    1.464  0.020  1.464
 XAC  C3   N3    aromatic  1.329  0.020  1.329
 XAC  C3   N4    aromatic  1.344  0.020  1.344
 XAC  C3   C15   single    1.455  0.020  1.455
 XAC  N3   C4    aromatic  1.342  0.020  1.342
 XAC  O3   C12   single    1.343  0.020  1.343
 XAC  O3   C18   single    1.407  0.020  1.407
 XAC  C4   C5    aromatic  1.369  0.020  1.369
 XAC  N4   C5    aromatic  1.371  0.020  1.371
 XAC  O4   C19   double    1.219  0.020  1.219
 XAC  N5   C19   single    1.339  0.020  1.339
 XAC  N5   C20   single    1.446  0.020  1.446
 XAC  C6   C7    single    1.523  0.020  1.523
 XAC  N6   C21   single    1.453  0.020  1.453
 XAC  C7   C11   single    1.522  0.020  1.522
 XAC  C8   C9    single    1.522  0.020  1.522
 XAC  C9   C10   single    1.522  0.020  1.522
 XAC  C12  C13   aromatic  1.398  0.020  1.398
 XAC  C12  C17   aromatic  1.393  0.020  1.393
 XAC  C13  C14   aromatic  1.378  0.020  1.378
 XAC  C14  C15   aromatic  1.398  0.020  1.398
 XAC  C15  C16   aromatic  1.391  0.020  1.391
 XAC  C16  C17   aromatic  1.386  0.020  1.386
 XAC  C18  C19   single    1.520  0.020  1.520
 XAC  C20  C21   single    1.524  0.020  1.524
 XAC  N4   HN4   single    0.860  0.020  1.020
 XAC  N5   HN5   single    0.860  0.020  1.020
 XAC  C6   H6    single    0.970  0.020  1.090
 XAC  C6   H6A   single    0.970  0.020  1.090
 XAC  N6   HN6   single    0.890  0.020  1.040
 XAC  N6   HN6A  single    0.890  0.020  1.040
 XAC  C7   H7    single    0.970  0.020  1.090
 XAC  C7   H7A   single    0.970  0.020  1.090
 XAC  C8   H8    single    0.970  0.020  1.090
 XAC  C8   H8A   single    0.970  0.020  1.090
 XAC  C9   H9    single    0.970  0.020  1.090
 XAC  C9   H9A   single    0.970  0.020  1.090
 XAC  C10  H10   single    0.970  0.020  1.090
 XAC  C10  H10A  single    0.970  0.020  1.090
 XAC  C10  H10B  single    0.970  0.020  1.090
 XAC  C11  H11   single    0.970  0.020  1.090
 XAC  C11  H11A  single    0.970  0.020  1.090
 XAC  C11  H11B  single    0.970  0.020  1.090
 XAC  C13  H13   single    0.930  0.020  1.080
 XAC  C14  H14   single    0.930  0.020  1.080
 XAC  C16  H16   single    0.930  0.020  1.080
 XAC  C17  H17   single    0.930  0.020  1.080
 XAC  C18  H18   single    0.970  0.020  1.090
 XAC  C18  H18A  single    0.970  0.020  1.090
 XAC  C20  H20   single    0.970  0.020  1.090
 XAC  C20  H20A  single    0.970  0.020  1.090
 XAC  C21  H21   single    0.970  0.020  1.090
 XAC  C21  H21A  single    0.970  0.020  1.090

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
 XAC  C5    C1   N2    111.69  3.000
 XAC  C5    C1   O1    126.08  3.000
 XAC  N2    C1   O1    122.23  3.000
 XAC  C8    N1   C4    120.31  3.000
 XAC  C8    N1   C2    120.04  3.000
 XAC  C4    N1   C2    119.42  3.000
 XAC  O2    C2   N2    121.16  3.000
 XAC  O2    C2   N1    121.31  3.000
 XAC  N2    C2   N1    117.53  3.000
 XAC  C6    N2   C2    116.63  3.000
 XAC  C6    N2   C1    116.94  3.000
 XAC  C2    N2   C1    126.36  3.000
 XAC  C15   C3   N4    124.11  3.000
 XAC  C15   C3   N3    124.15  3.000
 XAC  N4    C3   N3    111.73  3.000
 XAC  C4    N3   C3    104.79  3.000
 XAC  C5    C4   N3    111.60  3.000
 XAC  C5    C4   N1    121.72  3.000
 XAC  N3    C4   N1    126.67  3.000
 XAC  HN4   N4   C5    125.66  3.000
 XAC  HN4   N4   C3    127.08  3.000
 XAC  C5    N4   C3    107.14  3.000
 XAC  N4    C5   C4    104.73  3.000
 XAC  N4    C5   C1    132.14  3.000
 XAC  C4    C5   C1    123.12  3.000
 XAC  HN5   N5   C20   116.93  3.000
 XAC  HN5   N5   C19   118.21  3.000
 XAC  C20   N5   C19   124.85  3.000
 XAC  H6A   C6   H6    107.05  3.000
 XAC  H6A   C6   C7    110.14  3.000
 XAC  H6    C6   C7    110.48  3.000
 XAC  H6A   C6   N2    107.44  3.000
 XAC  H6    C6   N2    108.33  3.000
 XAC  C7    C6   N2    113.16  3.000
 XAC  HN6A  N6   HN6   105.85  3.000
 XAC  HN6A  N6   C21   109.55  3.000
 XAC  HN6   N6   C21   109.61  3.000
 XAC  H7A   C7   H7    106.96  3.000
 XAC  H7A   C7   C11   109.85  3.000
 XAC  H7    C7   C11   109.76  3.000
 XAC  H7A   C7   C6    109.62  3.000
 XAC  H7    C7   C6    109.60  3.000
 XAC  C11   C7   C6    110.96  3.000
 XAC  H8A   C8   H8    107.26  3.000
 XAC  H8A   C8   C9    110.83  3.000
 XAC  H8    C8   C9    110.31  3.000
 XAC  H8A   C8   N1    108.50  3.000
 XAC  H8    C8   N1    107.11  3.000
 XAC  C9    C8   N1    112.63  3.000
 XAC  H9A   C9   H9    106.91  3.000
 XAC  H9A   C9   C10   109.90  3.000
 XAC  H9    C9   C10   109.90  3.000
 XAC  H9A   C9   C8    109.26  3.000
 XAC  H9    C9   C8    109.53  3.000
 XAC  C10   C9   C8    111.24  3.000
 XAC  H10B  C10  H10A  107.71  3.000
 XAC  H10B  C10  H10   107.67  3.000
 XAC  H10A  C10  H10   107.65  3.000
 XAC  H10B  C10  C9    111.28  3.000
 XAC  H10A  C10  C9    111.37  3.000
 XAC  H10   C10  C9    110.98  3.000
 XAC  H11B  C11  H11A  107.65  3.000
 XAC  H11B  C11  H11   107.65  3.000
 XAC  H11A  C11  H11   107.61  3.000
 XAC  H11B  C11  C7    111.28  3.000
 XAC  H11A  C11  C7    111.35  3.000
 XAC  H11   C11  C7    111.12  3.000
 XAC  C17   C12  C13   119.40  3.000
 XAC  C17   C12  O3    124.54  3.000
 XAC  C13   C12  O3    116.06  3.000
 XAC  H13   C13  C14   120.17  3.000
 XAC  H13   C13  C12   119.52  3.000
 XAC  C14   C13  C12   120.32  3.000
 XAC  H14   C14  C15   119.78  3.000
 XAC  H14   C14  C13   119.38  3.000
 XAC  C15   C14  C13   120.84  3.000
 XAC  C16   C15  C14   118.41  3.000
 XAC  C16   C15  C3    122.07  3.000
 XAC  C14   C15  C3    119.53  3.000
 XAC  H16   C16  C17   117.74  3.000
 XAC  H16   C16  C15   120.94  3.000
 XAC  C17   C16  C15   121.31  3.000
 XAC  H17   C17  C16   118.38  3.000
 XAC  H17   C17  C12   121.90  3.000
 XAC  C16   C17  C12   119.72  3.000
 XAC  H18A  C18  H18   107.59  3.000
 XAC  H18A  C18  C19   107.50  3.000
 XAC  H18   C18  C19   111.91  3.000
 XAC  H18A  C18  O3    111.48  3.000
 XAC  H18   C18  O3    111.11  3.000
 XAC  C19   C18  O3    107.24  3.000
 XAC  C18   C19  N5    113.71  3.000
 XAC  C18   C19  O4    121.30  3.000
 XAC  N5    C19  O4    124.94  3.000
 XAC  H20A  C20  H20   107.33  3.000
 XAC  H20A  C20  C21   109.42  3.000
 XAC  H20   C20  C21   110.20  3.000
 XAC  H20A  C20  N5    110.10  3.000
 XAC  H20   C20  N5    108.26  3.000
 XAC  C21   C20  N5    111.45  3.000
 XAC  H21A  C21  H21   106.57  3.000
 XAC  H21A  C21  C20   109.03  3.000
 XAC  H21   C21  C20   108.86  3.000
 XAC  H21A  C21  N6    108.33  3.000
 XAC  H21   C21  N6    114.35  3.000
 XAC  C20   C21  N6    109.56  3.000
 XAC  C18   O3   C12   118.80  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
 XAC  CONST_01  C5   C4   N3   C3      0.00   0.0  0
 XAC  CONST_02  C4   C5   N4   C3      0.00   0.0  0
 XAC  CONST_03  C13  C14  C15  C3    180.00   0.0  0
 XAC  CONST_04  C17  C16  C15  C3    180.00   0.0  0
 XAC  CONST_05  C5   N4   C3   N3      0.00   0.0  0
 XAC  CONST_08  N4   C5   C4   N3      0.00   0.0  0
 XAC  CONST_09  N4   C3   N3   C4      0.00   0.0  0
 XAC  CONST_10  C15  C3   N3   C4    180.00   0.0  0
 XAC  CONST_13  C15  C3   N4   C5    180.00   0.0  0
 XAC  CONST_14  C15  C14  C13  C12     0.00   0.0  0
 XAC  CONST_15  C15  C16  C17  C12     0.00   0.0  0
 XAC  CONST_16  C16  C17  C12  C13     0.00   0.0  0
 XAC  CONST_17  C16  C15  C14  C13     0.00   0.0  0
 XAC  CONST_18  C17  C12  C13  C14     0.00   0.0  0
 XAC  CONST_19  C17  C16  C15  C14     0.00   0.0  0
 XAC  CONST_20  N1   C2   N2   C1      0.00   0.0  0
 XAC  CONST_21  C5   C1   N2   C2      0.00   0.0  0
 XAC  CONST_22  C4   N1   C2   N2      0.00   0.0  0
 XAC  CONST_23  C14  C13  C12  O3    180.00   0.0  0
 XAC  CONST_24  C16  C17  C12  O3    180.00   0.0  0
 XAC  CONST_25  O2   C2   N2   C1    180.00   0.0  0
 XAC  CONST_26  C6   N2   C2   N1    180.00   0.0  0
 XAC  CONST_27  C2   N2   C1   O1    180.00   0.0  0
 XAC  CONST_28  C8   N1   C2   N2    180.00   0.0  0
 XAC  CONST_29  C4   N1   C2   O2    180.00   0.0  0
 XAC  CONST_30  C6   N2   C1   C5    180.00   0.0  0
 XAC  CONST_31  HN4  N4   C5   C1      0.00   0.0  0
 XAC  CONST_32  H14  C14  C15  C3      0.00   0.0  0
 XAC  CONST_33  H16  C16  C15  C3      0.00   0.0  0
 XAC  CONST_34  H17  C17  C12  C13   180.00   0.0  0
 XAC  CONST_35  H13  C13  C14  C15   180.00   0.0  0
 XAC  CONST_36  C6   N2   C1   O1      0.00   0.0  0
 XAC  CONST_37  C8   N1   C2   O2      0.00   0.0  0
 XAC  CONST_38  C6   N2   C2   O2      0.00   0.0  0
 XAC  CONST_39  C20  N5   C19  O4      0.00   0.0  0
 XAC  CONST_40  C20  N5   C19  C18   180.00   0.0  0
 XAC  CONST_41  HN5  N5   C19  O4    180.00   0.0  0
 XAC  Var_01    C7   C6   N2   C1     89.27  30.0  3
 XAC  Var_02    C9   C8   N1   C2     84.98  30.0  3
 XAC  Var_03    C10  C9   C8   N1    178.76  30.0  3
 XAC  Var_04    C11  C7   C6   N2   -177.91  30.0  3
 XAC  Var_05    C19  C18  O3   C12   172.17  30.0  3
 XAC  Var_06    O4   C19  C18  O3    -35.14  30.0  3
 XAC  Var_07    N6   C21  C20  N5   -178.28  30.0  3
 XAC  Var_08    C21  C20  N5   C19  -126.34  30.0  3
 XAC  Var_09    H11  C11  C7   C6   -179.52  30.0  3
 XAC  Var_10    H10  C10  C9   C8    179.38  30.0  3
 XAC  Var_11    HN6  N6   C21  C20   170.92  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
 XAC  plan-1  C3   0.020
 XAC  plan-1  C12  0.020
 XAC  plan-1  C13  0.020
 XAC  plan-1  C14  0.020
 XAC  plan-1  C15  0.020
 XAC  plan-1  C16  0.020
 XAC  plan-1  C17  0.020
 XAC  plan-1  H13  0.020
 XAC  plan-1  H14  0.020
 XAC  plan-1  H16  0.020
 XAC  plan-1  H17  0.020
 XAC  plan-1  O3   0.020
 XAC  plan-2  C1   0.020
 XAC  plan-2  N1   0.020
 XAC  plan-2  O1   0.020
 XAC  plan-2  C2   0.020
 XAC  plan-2  N2   0.020
 XAC  plan-2  O2   0.020
 XAC  plan-2  C3   0.020
 XAC  plan-2  N3   0.020
 XAC  plan-2  C4   0.020
 XAC  plan-2  N4   0.020
 XAC  plan-2  C5   0.020
 XAC  plan-2  C6   0.020
 XAC  plan-2  C8   0.020
 XAC  plan-2  C15  0.020
 XAC  plan-2  HN4  0.020
 XAC  plan-3  O4   0.020
 XAC  plan-3  N5   0.020
 XAC  plan-3  C18  0.020
 XAC  plan-3  C19  0.020
 XAC  plan-3  C20  0.020
 XAC  plan-3  HN5  0.020

