# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue May  5 14:12:15 2020
#   Inital geometry file: a 115 line input string
#   Ligand name: 8-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]-9-{3-[(1-methylethyl)amino]propyl}-9H-purin-6-amine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(C)NCCCn1c(Sc2cc3OCOc3cc2Br)nc4c(N)ncnc14
#
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
 H64  H64  8-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]-9-{3-[(1-methylethyl)amino]propyl}-9H-purin-6-amine  ligand  49  28  .  2021-08-11  2022-09-22
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_H64
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
 H64  C97   C   CH3   0  -0.660  -6.4534   3.0087   1.1724
 H64  C95   C   CH1   0  -0.069  -6.5127   1.8982   0.1315
 H64  C96   C   CH3   0  -0.668  -7.1533   2.4073  -1.1520
 H64  N94   N   NH1   0  -0.598  -5.1771   1.3995  -0.1783
 H64  C93   C   CH2   0  -0.256  -4.5388   0.6736   0.9027
 H64  C92   C   CH2   0  -0.456  -3.2260   0.0649   0.4362
 H64  C91   C   CH2   0  -0.324  -2.5343  -0.6876   1.5633
 H64  N9    N   NR5   0  -0.529  -1.3390  -1.3742   1.1132
 H64  C4    C   CR56  0   0.484  -1.2953  -2.6274   0.5713
 H64  N3    N   N     0  -0.458  -2.2968  -3.4891   0.4224
 H64  C2    C   CR16  0   0.036  -1.8922  -4.6143  -0.1430
 H64  N1    N   N     0  -0.471  -0.6675  -4.9416  -0.5450
 H64  C6    C   CR6   0   0.441   0.3288  -4.0623  -0.3871
 H64  N6    N   NH2   0  -0.818   1.5569  -4.3825  -0.8050
 H64  C5    C   CR56  0   0.006   0.0253  -2.8229   0.2018
 H64  N7    N   N     0  -0.430   0.7857  -1.7226   0.5041
 H64  C8    C   CR5   0   0.301  -0.0622  -0.8910   1.0310
 H64  S     S   S2    0   0.087   0.2970   0.7184   1.6229
 H64  C1'   C   CR6   0  -0.122   1.8598   0.9812   0.8508
 H64  C6'   C   CR16  0  -0.309   2.9989   0.9437   1.6705
 H64  C5'   C   CR56  0   0.313   4.2075   1.2105   1.0850
 H64  O3'   O   O     0  -0.479   5.4341   1.2266   1.6456
 H64  C'2   C   CH2   0   0.071   6.3480   1.6142   0.6254
 H64  O1'   O   O     0  -0.475   5.6008   1.7121  -0.5854
 H64  C4'   C   CR56  0   0.319   4.3117   1.5002  -0.2667
 H64  C3'   C   CR16  0  -0.315   3.2174   1.5357  -1.0944
 H64  C2'   C   CR6   0  -0.085   1.9761   1.2769  -0.5035
 H64  BR    BR  BR    0  -0.008   0.4598   1.3195  -1.6137
 H64  H971  H   HCH3  0   0.215  -5.8324   3.8346   0.8182
 H64  H972  H   HCH3  0   0.226  -7.4530   3.3974   1.3695
 H64  H973  H   HCH3  0   0.231  -6.0476   2.6665   2.1247
 H64  H95   H   HCH1  0   0.189  -7.1484   1.0917   0.5361
 H64  H961  H   HCH3  0   0.219  -6.5791   3.2393  -1.5643
 H64  H962  H   HCH3  0   0.227  -7.2078   1.6239  -1.9109
 H64  H963  H   HCH3  0   0.227  -8.1698   2.7557  -0.9678
 H64  H94   H   HNH1  0   0.338  -5.2553   0.7718  -0.9708
 H64  H931  H   HCH2  0   0.224  -4.3404   1.3624   1.7283
 H64  H932  H   HCH2  0   0.191  -5.1805  -0.1233   1.3145
 H64  H921  H   HCH2  0   0.239  -3.4135  -0.6273  -0.3902
 H64  H922  H   HCH2  0   0.236  -2.5717   0.8523   0.0537
 H64  H911  H   HCH2  0   0.271  -2.2667  -0.0157   2.3804
 H64  H912  H   HCH2  0   0.276  -3.1965  -1.4422   1.9882
 H64  H2    H   HCR6  0   0.251  -2.6539  -5.3698  -0.3024
 H64  HN61  H   HNH2  0   0.409   2.3395  -3.7846  -0.6059
 H64  HN62  H   HNH2  0   0.402   1.7462  -5.3095  -1.1447
 H64  H6'   H   HCR6  0   0.299   2.9130   0.7063   2.7216
 H64  H'21  H   HCH2  0   0.247   6.7857   2.5857   0.8671
 H64  H'22  H   HCH2  0   0.251   7.1253   0.8571   0.5172
 H64  H3'   H   HCR6  0   0.303   3.3155   1.7564  -2.1482

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
 H64  C97  C95   single    1.523  0.020  1.523
 H64  C97  H971  single    0.970  0.020  1.090
 H64  C97  H972  single    0.970  0.020  1.090
 H64  C97  H973  single    0.970  0.020  1.090
 H64  C95  C96   single    1.522  0.020  1.522
 H64  C95  N94   single    1.459  0.020  1.459
 H64  C95  H95   single    0.970  0.020  1.090
 H64  C96  H961  single    0.970  0.020  1.090
 H64  C96  H962  single    0.970  0.020  1.090
 H64  C96  H963  single    0.970  0.020  1.090
 H64  N94  C93   single    1.450  0.020  1.450
 H64  N94  H94   single    0.890  0.020  1.040
 H64  C93  C92   single    1.520  0.020  1.520
 H64  C93  H931  single    0.970  0.020  1.090
 H64  C93  H932  single    0.970  0.020  1.090
 H64  C92  C91   single    1.522  0.020  1.522
 H64  C92  H921  single    0.970  0.020  1.090
 H64  C92  H922  single    0.970  0.020  1.090
 H64  C91  N9    single    1.450  0.020  1.450
 H64  C91  H911  single    0.970  0.020  1.090
 H64  C91  H912  single    0.970  0.020  1.090
 H64  N9   C4    aromatic  1.366  0.020  1.366
 H64  N9   C8    aromatic  1.368  0.020  1.368
 H64  C4   N3    aromatic  1.330  0.020  1.330
 H64  C4   C5    aromatic  1.385  0.020  1.385
 H64  N3   C2    aromatic  1.323  0.020  1.323
 H64  C2   N1    aromatic  1.330  0.020  1.330
 H64  C2   H2    single    0.930  0.020  1.080
 H64  N1   C6    aromatic  1.338  0.020  1.338
 H64  C6   N6    single    1.336  0.020  1.336
 H64  C6   C5    aromatic  1.405  0.020  1.405
 H64  N6   HN61  single    0.860  0.020  1.020
 H64  N6   HN62  single    0.860  0.020  1.020
 H64  C5   N7    aromatic  1.371  0.020  1.371
 H64  N7   C8    aromatic  1.299  0.020  1.299
 H64  C8   S     single    1.752  0.020  1.752
 H64  S    C1'   single    1.763  0.020  1.763
 H64  C1'  C6'   aromatic  1.404  0.020  1.404
 H64  C1'  C2'   aromatic  1.391  0.020  1.391
 H64  C6'  C5'   aromatic  1.369  0.020  1.369
 H64  C6'  H6'   single    0.930  0.020  1.080
 H64  C5'  O3'   single    1.349  0.020  1.349
 H64  C5'  C4'   aromatic  1.386  0.020  1.386
 H64  O3'  C'2   single    1.423  0.020  1.423
 H64  C'2  O1'   single    1.426  0.020  1.426
 H64  C'2  H'21  single    0.970  0.020  1.090
 H64  C'2  H'22  single    0.970  0.020  1.090
 H64  O1'  C4'   single    1.345  0.020  1.345
 H64  C4'  C3'   aromatic  1.373  0.020  1.373
 H64  C3'  C2'   aromatic  1.399  0.020  1.399
 H64  C3'  H3'   single    0.930  0.020  1.080
 H64  C2'  BR    single    1.880  0.020  1.880

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
 H64  H973  C97  H972  107.17  3.000
 H64  H973  C97  H971  107.99  3.000
 H64  H972  C97  H971  108.07  3.000
 H64  H973  C97  C95   112.50  3.000
 H64  H972  C97  C95   110.35  3.000
 H64  H971  C97  C95   110.60  3.000
 H64  H95   C95  N94   110.81  3.000
 H64  H95   C95  C96   108.13  3.000
 H64  N94   C95  C96   108.70  3.000
 H64  H95   C95  C97   107.74  3.000
 H64  N94   C95  C97   111.02  3.000
 H64  C96   C95  C97   110.41  3.000
 H64  H963  C96  H962  107.47  3.000
 H64  H963  C96  H961  108.10  3.000
 H64  H962  C96  H961  108.09  3.000
 H64  H963  C96  C95   110.90  3.000
 H64  H962  C96  C95   111.53  3.000
 H64  H961  C96  C95   110.61  3.000
 H64  H94   N94  C93   107.86  3.000
 H64  H94   N94  C95   107.87  3.000
 H64  C93   N94  C95   114.57  3.000
 H64  H932  C93  H931  106.19  3.000
 H64  H932  C93  C92   109.13  3.000
 H64  H931  C93  C92   109.11  3.000
 H64  H932  C93  N94   112.58  3.000
 H64  H931  C93  N94   109.11  3.000
 H64  C92   C93  N94   110.59  3.000
 H64  H922  C92  H921  107.10  3.000
 H64  H922  C92  C91   110.09  3.000
 H64  H921  C92  C91   108.93  3.000
 H64  H922  C92  C93   109.63  3.000
 H64  H921  C92  C93   109.70  3.000
 H64  C91   C92  C93   111.30  3.000
 H64  H912  C91  H911  106.46  3.000
 H64  H912  C91  N9    107.09  3.000
 H64  H911  C91  N9    108.77  3.000
 H64  H912  C91  C92   110.79  3.000
 H64  H911  C91  C92   111.20  3.000
 H64  N9    C91  C92   112.27  3.000
 H64  C8    N9   C4    105.69  3.000
 H64  C8    N9   C91   128.38  3.000
 H64  C4    N9   C91   125.72  3.000
 H64  C5    C4   N3    126.64  3.000
 H64  C5    C4   N9    105.41  3.000
 H64  N3    C4   N9    127.94  3.000
 H64  C2    N3   C4    111.64  3.000
 H64  H2    C2   N1    115.52  3.000
 H64  H2    C2   N3    116.14  3.000
 H64  N1    C2   N3    128.34  3.000
 H64  C6    N1   C2    119.22  3.000
 H64  C5    C6   N6    122.75  3.000
 H64  C5    C6   N1    117.91  3.000
 H64  N6    C6   N1    119.33  3.000
 H64  HN62  N6   HN61  117.97  3.000
 H64  HN62  N6   C6    119.99  3.000
 H64  HN61  N6   C6    120.75  3.000
 H64  N7    C5   C6    132.86  3.000
 H64  N7    C5   C4    110.89  3.000
 H64  C6    C5   C4    116.25  3.000
 H64  C8    N7   C5    103.95  3.000
 H64  S     C8   N7    126.24  3.000
 H64  S     C8   N9    119.71  3.000
 H64  N7    C8   N9    114.05  3.000
 H64  C1'   S    C8     99.83  3.000
 H64  C2'   C1'  C6'   120.41  3.000
 H64  C2'   C1'  S     122.15  3.000
 H64  C6'   C1'  S     117.37  3.000
 H64  H6'   C6'  C5'   121.92  3.000
 H64  H6'   C6'  C1'   120.60  3.000
 H64  C5'   C6'  C1'   117.48  3.000
 H64  C4'   C5'  O3'   109.54  3.000
 H64  C4'   C5'  C6'   121.60  3.000
 H64  O3'   C5'  C6'   128.86  3.000
 H64  C'2   O3'  C5'   106.81  3.000
 H64  H'22  C'2  H'21  110.71  3.000
 H64  H'22  C'2  O1'   109.69  3.000
 H64  H'21  C'2  O1'   109.68  3.000
 H64  H'22  C'2  O3'   109.86  3.000
 H64  H'21  C'2  O3'   109.92  3.000
 H64  O1'   C'2  O3'   106.90  3.000
 H64  C4'   O1'  C'2   106.87  3.000
 H64  C3'   C4'  O1'   128.12  3.000
 H64  C3'   C4'  C5'   122.24  3.000
 H64  O1'   C4'  C5'   109.64  3.000
 H64  H3'   C3'  C2'   122.01  3.000
 H64  H3'   C3'  C4'   121.38  3.000
 H64  C2'   C3'  C4'   116.62  3.000
 H64  BR    C2'  C3'   117.53  3.000
 H64  BR    C2'  C1'   120.82  3.000
 H64  C3'   C2'  C1'   121.65  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
 H64  CONST_01  C2    N3   C4   N9    180.00   0.0  0
 H64  CONST_02  C6    C5   C4   N9    180.00   0.0  0
 H64  CONST_03  N7    C5   C4   N9      0.00   0.0  0
 H64  CONST_04  C5    N7   C8   N9      0.00   0.0  0
 H64  CONST_05  N7    C8   N9   C4      0.00   0.0  0
 H64  CONST_06  N1    C2   N3   C4      0.00   0.0  0
 H64  CONST_07  N1    C6   C5   C4      0.00   0.0  0
 H64  CONST_08  C8    N7   C5   C4      0.00   0.0  0
 H64  CONST_09  C8    N9   C4   N3    180.00   0.0  0
 H64  CONST_10  C6    C5   C4   N3      0.00   0.0  0
 H64  CONST_11  N7    C5   C4   N3    180.00   0.0  0
 H64  CONST_12  C6    N1   C2   N3      0.00   0.0  0
 H64  CONST_13  C5    C4   N3   C2      0.00   0.0  0
 H64  CONST_14  C5    C6   N1   C2      0.00   0.0  0
 H64  CONST_15  N7    C5   C6   N1    180.00   0.0  0
 H64  CONST_16  C8    N7   C5   C6    180.00   0.0  0
 H64  CONST_17  C8    N9   C4   C5      0.00   0.0  0
 H64  CONST_18  C4'   C5'  C6'  C1'     0.00   0.0  0
 H64  CONST_19  C4'   C3'  C2'  C1'     0.00   0.0  0
 H64  CONST_20  C3'   C2'  C1'  C6'     0.00   0.0  0
 H64  CONST_21  C3'   C4'  C5'  C6'     0.00   0.0  0
 H64  CONST_22  C2'   C1'  C6'  C5'     0.00   0.0  0
 H64  CONST_23  C2'   C3'  C4'  C5'     0.00   0.0  0
 H64  CONST_24  N3    C4   N9   C91     0.00   0.0  0
 H64  CONST_25  C5    C4   N9   C91   180.00   0.0  0
 H64  CONST_26  N7    C8   N9   C91   180.00   0.0  0
 H64  CONST_27  S     C8   N9   C4    180.00   0.0  0
 H64  CONST_28  N6    C6   C5   C4    180.00   0.0  0
 H64  CONST_29  N6    C6   N1   C2    180.00   0.0  0
 H64  CONST_30  N7    C5   C6   N6      0.00   0.0  0
 H64  CONST_31  S     C8   N7   C5    180.00   0.0  0
 H64  CONST_32  C5'   C6'  C1'  S     180.00   0.0  0
 H64  CONST_33  C3'   C2'  C1'  S     180.00   0.0  0
 H64  CONST_34  BR    C2'  C1'  C6'   180.00   0.0  0
 H64  CONST_35  BR    C2'  C3'  C4'   180.00   0.0  0
 H64  CONST_36  H2    C2   N3   C4    180.00   0.0  0
 H64  CONST_37  H3'   C3'  C2'  C1'   180.00   0.0  0
 H64  CONST_38  H6'   C6'  C5'  O3'     0.00   0.0  0
 H64  CONST_39  HN61  N6   C6   N1    180.00   0.0  0
 H64  CONST_40  HN62  N6   C6   N1      0.00   0.0  0
 H64  Var_01    O1'   C'2  O3'  C5'    -4.82  30.0  1
 H64  Var_02    C4'   C5'  O3'  C'2     3.25  30.0  1
 H64  Var_03    C3'   C4'  O1'  C'2   177.83  30.0  1
 H64  Var_04    C6'   C1'  S    C8   -107.32  30.0  2
 H64  Var_05    C4    N9   C91  C92   -86.42  30.0  2
 H64  Var_06    N9    C91  C92  C93   174.98  30.0  3
 H64  Var_07    C93   N94  C95  C97    68.53  30.0  3
 H64  Var_08    C92   C93  N94  C95   173.71  30.0  3
 H64  Var_09    C91   C92  C93  N94   179.35  30.0  3
 H64  Var_10    H961  C96  C95  C97    59.84  30.0  3
 H64  Var_11    H971  C97  C95  C96   -62.16  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
 H64  plan-1  C91   0.020
 H64  plan-1  N9    0.020
 H64  plan-1  C4    0.020
 H64  plan-1  N3    0.020
 H64  plan-1  C2    0.020
 H64  plan-1  N1    0.020
 H64  plan-1  C6    0.020
 H64  plan-1  N6    0.020
 H64  plan-1  C5    0.020
 H64  plan-1  N7    0.020
 H64  plan-1  C8    0.020
 H64  plan-1  S     0.020
 H64  plan-1  H2    0.020
 H64  plan-2  S     0.020
 H64  plan-2  C1'   0.020
 H64  plan-2  C6'   0.020
 H64  plan-2  C5'   0.020
 H64  plan-2  O3'   0.020
 H64  plan-2  O1'   0.020
 H64  plan-2  C4'   0.020
 H64  plan-2  C3'   0.020
 H64  plan-2  C2'   0.020
 H64  plan-2  BR    0.020
 H64  plan-2  H6'   0.020
 H64  plan-2  H3'   0.020
 H64  plan-3  C6    0.020
 H64  plan-3  N6    0.020
 H64  plan-3  HN61  0.020
 H64  plan-3  HN62  0.020

