# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue May  5 01:24:00 2020
#   Inital geometry file: a 81 line input string
#   Ligand name: N-(furan-2-ylmethyl)-7H-purin-6-amine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: C(Nc1ncnc2nc[nH]c12)c3occc3
#
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
 H35  H35  N-(furan-2-ylmethyl)-7H-purin-6-amine  ligand  25  16  .  2021-08-11  2021-08-11  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_H35
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
 H35  CAM   C  CR15  0  -0.380   5.8801   4.9292   2.0330
 H35  CAO   C  CR15  0  -0.335   6.4556   5.1762   0.7480
 H35  CAN   C  CR15  0  -0.007   5.5037   4.8438  -0.1533
 H35  OAL   O  O     0  -0.404   4.3884   4.4197   0.4785
 H35  CAK   C  CR5   0   0.360   4.6237   4.4738   1.8069
 H35  CAP   C  CH2   0  -0.407   3.5365   4.0434   2.7277
 H35  N6    N  NH1   0  -0.657   3.1422   2.6650   2.5387
 H35  C6    C  CR6   0   0.541   2.1321   2.2787   1.7395
 H35  N1    N  N     0  -0.480   1.3363   3.1860   1.1807
 H35  C2    C  CR16  0   0.026   0.3174   2.7825   0.4185
 H35  N3    N  N     0  -0.447  -0.0391   1.5547   0.1119
 H35  C4    C  CR56  0   0.284   0.7527   0.6243   0.6640
 H35  C5    C  CR56  0   0.155   1.8399   0.9302   1.4769
 H35  N7    N  NR15  0  -0.647   2.3736  -0.2797   1.8329
 H35  C8    C  CR15  0   0.113   1.6126  -1.2204   1.2399
 H35  N9    N  N     0  -0.460   0.6296  -0.7270   0.5295
 H35  HAM   H  HCR5  0   0.262   6.3414   5.0721   2.9972
 H35  HAO   H  HCR5  0   0.263   7.4439   5.5467   0.5299
 H35  HAN   H  HCR5  0   0.278   5.4751   4.8543  -1.2309
 H35  HAP1  H  HCH2  0   0.288   3.8904   4.1671   3.7510
 H35  HAP2  H  HCH2  0   0.278   2.6542   4.6730   2.6146
 H35  H6    H  HNH1  0   0.403   3.7902   1.9648   2.8599
 H35  H2    H  HCR6  0   0.248  -0.2883   3.5807   0.0015
 H35  H7    H  HNR5  0   0.430   3.1759  -0.4612   2.4155
 H35  H8    H  HCR5  0   0.294   1.8263  -2.2713   1.3621

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
 H35  CAM  CAO   single    1.429  0.020  1.429
 H35  CAO  CAN   double    1.352  0.020  1.352
 H35  CAN  OAL   single    1.350  0.020  1.350
 H35  CAM  CAK   double    1.355  0.020  1.355
 H35  OAL  CAK   single    1.350  0.020  1.350
 H35  CAK  CAP   single    1.488  0.020  1.488
 H35  CAP  N6    single    1.446  0.020  1.446
 H35  N6   C6    single    1.345  0.020  1.345
 H35  C6   N1    aromatic  1.330  0.020  1.330
 H35  N1   C2    aromatic  1.335  0.020  1.335
 H35  C2   N3    aromatic  1.315  0.020  1.315
 H35  N3   C4    aromatic  1.341  0.020  1.341
 H35  C6   C5    aromatic  1.404  0.020  1.404
 H35  C4   C5    aromatic  1.392  0.020  1.392
 H35  C5   N7    single    1.369  0.020  1.369
 H35  N7   C8    single    1.347  0.020  1.347
 H35  C4   N9    single    1.364  0.020  1.364
 H35  C8   N9    double    1.309  0.020  1.309
 H35  CAM  HAM   single    0.930  0.020  1.080
 H35  CAO  HAO   single    0.930  0.020  1.080
 H35  CAN  HAN   single    0.930  0.020  1.080
 H35  CAP  HAP1  single    0.970  0.020  1.090
 H35  CAP  HAP2  single    0.970  0.020  1.090
 H35  N6   H6    single    0.860  0.020  1.020
 H35  C2   H2    single    0.930  0.020  1.080
 H35  N7   H7    single    0.860  0.020  1.020
 H35  C8   H8    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
 H35  HAM   CAM  CAK   126.17  3.000
 H35  HAM   CAM  CAO   127.49  3.000
 H35  CAK   CAM  CAO   106.34  3.000
 H35  HAO   CAO  CAN   126.51  3.000
 H35  HAO   CAO  CAM   127.63  3.000
 H35  CAN   CAO  CAM   105.86  3.000
 H35  HAN   CAN  OAL   116.67  3.000
 H35  HAN   CAN  CAO   133.04  3.000
 H35  OAL   CAN  CAO   110.29  3.000
 H35  CAK   OAL  CAN   107.69  3.000
 H35  CAP   CAK  OAL   118.02  3.000
 H35  CAP   CAK  CAM   132.16  3.000
 H35  OAL   CAK  CAM   109.82  3.000
 H35  HAP2  CAP  HAP1  107.14  3.000
 H35  HAP2  CAP  N6    108.45  3.000
 H35  HAP1  CAP  N6    108.63  3.000
 H35  HAP2  CAP  CAK   111.10  3.000
 H35  HAP1  CAP  CAK   108.11  3.000
 H35  N6    CAP  CAK   113.20  3.000
 H35  H6    N6   C6    118.25  3.000
 H35  H6    N6   CAP   116.48  3.000
 H35  C6    N6   CAP   123.80  3.000
 H35  C5    C6   N1    116.87  3.000
 H35  C5    C6   N6    122.90  3.000
 H35  N1    C6   N6    120.21  3.000
 H35  C2    N1   C6    119.37  3.000
 H35  H2    C2   N3    116.48  3.000
 H35  H2    C2   N1    115.03  3.000
 H35  N3    C2   N1    128.49  3.000
 H35  C4    N3   C2    113.07  3.000
 H35  N9    C4   C5    110.24  3.000
 H35  N9    C4   N3    126.43  3.000
 H35  C5    C4   N3    123.33  3.000
 H35  N7    C5   C4    105.19  3.000
 H35  N7    C5   C6    135.94  3.000
 H35  C4    C5   C6    118.87  3.000
 H35  H7    N7   C8    125.33  3.000
 H35  H7    N7   C5    128.27  3.000
 H35  C8    N7   C5    106.40  3.000
 H35  H8    C8   N9    125.24  3.000
 H35  H8    C8   N7    121.20  3.000
 H35  N9    C8   N7    113.56  3.000
 H35  C8    N9   C4    104.61  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
 H35  CONST_01  N3  C2   N1   C6      0.00   0.0  0
 H35  CONST_02  N3  C4   C5   C6      0.00   0.0  0
 H35  CONST_03  C4  C5   C6   N1      0.00   0.0  0
 H35  CONST_04  C4  N3   C2   N1      0.00   0.0  0
 H35  CONST_05  C5  C6   N1   C2      0.00   0.0  0
 H35  CONST_06  C5  C4   N3   C2      0.00   0.0  0
 H35  CONST_07  C8  N7   C5   C4      0.00   0.0  0
 H35  CONST_08  N7  C8   N9   C4      0.00   0.0  0
 H35  CONST_09  C8  N9   C4   C5      0.00   0.0  0
 H35  CONST_10  N9  C8   N7   C5      0.00   0.0  0
 H35  CONST_11  N9  C4   C5   N7      0.00   0.0  0
 H35  CONST_12  C2  N1   C6   N6    180.00   0.0  0
 H35  CONST_13  C4  C5   C6   N6    180.00   0.0  0
 H35  CONST_14  N7  C5   C6   N6      0.00   0.0  0
 H35  CONST_15  H2  C2   N1   C6    180.00   0.0  0
 H35  CONST_16  H7  N7   C5   C4    180.00   0.0  0
 H35  CONST_17  H8  C8   N9   C4    180.00   0.0  0
 H35  CONST_18  N1  C6   N6   CAP     0.00   0.0  0
 H35  CONST_19  C5  C6   N6   CAP   180.00   0.0  0
 H35  CONST_20  H6  N6   C6   N1    180.00   0.0  0
 H35  Var_01    N6  CAP  CAK  CAM  -119.00  30.0  3
 H35  Var_02    C6  N6   CAP  CAK   -93.38  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
 H35  plan-1  CAM  0.020
 H35  plan-1  CAO  0.020
 H35  plan-1  CAN  0.020
 H35  plan-1  OAL  0.020
 H35  plan-1  CAK  0.020
 H35  plan-1  CAP  0.020
 H35  plan-1  HAM  0.020
 H35  plan-1  HAO  0.020
 H35  plan-1  HAN  0.020
 H35  plan-2  N6   0.020
 H35  plan-2  C6   0.020
 H35  plan-2  N1   0.020
 H35  plan-2  C2   0.020
 H35  plan-2  N3   0.020
 H35  plan-2  C4   0.020
 H35  plan-2  C5   0.020
 H35  plan-2  N7   0.020
 H35  plan-2  C8   0.020
 H35  plan-2  N9   0.020
 H35  plan-2  H2   0.020
 H35  plan-2  H7   0.020
 H35  plan-2  H8   0.020
 H35  plan-3  CAP  0.020
 H35  plan-3  N6   0.020
 H35  plan-3  C6   0.020
 H35  plan-3  H6   0.020

