# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Apr 15 05:58:41 2020
#   Inital geometry file: a 61 line input string
#   Ligand name: (2S)-1-(6-amino-9H-purin-9-yl)propan-2-ol
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: C[C@H](O)Cn1cnc2c(N)ncnc12
#
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
 APS  APS  (2S)-1-(6-amino-9H-purin-9-yl)propan-2-ol  ligand  25  14  .  2021-08-06  2021-08-06  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_APS
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
 APS  C7    C  CH2   0  -0.355   0.4717  -0.8083   2.1317
 APS  C8    C  CH1   0   0.031   0.0532   0.4180   2.9430
 APS  O1    O  OH1   0  -0.658  -0.9456   1.1636   2.2858
 APS  C9    C  CH3   0  -0.687  -0.3626  -0.0065   4.3431
 APS  C4    C  CR56  0   0.492  -0.1109  -0.3549  -0.2634
 APS  C3    C  CR56  0  -0.000   0.6456   0.0080  -1.3675
 APS  C2    C  CR6   0   0.450  -0.0585   0.1914  -2.5716
 APS  N2    N  N     0  -0.476  -1.3826   0.0030  -2.5596
 APS  C1    C  CR16  0   0.038  -1.9776  -0.3482  -1.4214
 APS  N5    N  NH2   0  -0.817   0.5393   0.5587  -3.7081
 APS  N4    N  NR5   0  -0.488   0.7815  -0.4862   0.7569
 APS  N3    N  N     0  -0.455   1.9718   0.1079  -1.0362
 APS  C6    C  CR15  0   0.107   2.0050  -0.1894   0.2309
 APS  N1    N  N     0  -0.469  -1.4294  -0.5484  -0.2366
 APS  H72   H  HCH2  0   0.282   1.3490  -1.2718   2.5824
 APS  H71   H  HCH2  0   0.269  -0.3227  -1.5583   2.1326
 APS  H8    H  HCH1  0   0.235   0.9151   1.0882   3.0166
 APS  H1    H  HOH1  0   0.443  -1.6683   0.5751   2.0378
 APS  H93   H  HCH3  0   0.244  -0.6437   0.8616   4.9392
 APS  H92   H  HCH3  0   0.228  -1.2154  -0.6883   4.3133
 APS  H91   H  HCH3  0   0.231   0.4538  -0.5136   4.8584
 APS  H52   H  HNH2  0   0.402   0.0154   0.5823  -4.5663
 APS  H51   H  HNH2  0   0.409   1.5415   0.5995  -3.7689
 APS  H6    H  HCR5  0   0.292   2.8956  -0.2196   0.8420
 APS  H1C1  H  HCR6  0   0.251  -3.0521  -0.4850  -1.4814

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
 APS  C7  C8    single    1.529  0.020  1.529
 APS  C7  N4    single    1.446  0.020  1.446
 APS  C7  H72   single    0.970  0.020  1.090
 APS  C7  H71   single    0.970  0.020  1.090
 APS  C8  O1    single    1.409  0.020  1.409
 APS  C8  C9    single    1.521  0.020  1.521
 APS  C8  H8    single    0.970  0.020  1.090
 APS  O1  H1    single    0.850  0.020  0.980
 APS  C9  H93   single    0.970  0.020  1.090
 APS  C9  H92   single    0.970  0.020  1.090
 APS  C9  H91   single    0.970  0.020  1.090
 APS  C4  C3    aromatic  1.387  0.020  1.387
 APS  C4  N4    aromatic  1.362  0.020  1.362
 APS  C4  N1    aromatic  1.333  0.020  1.333
 APS  C3  C2    aromatic  1.407  0.020  1.407
 APS  C3  N3    aromatic  1.371  0.020  1.371
 APS  C2  N2    aromatic  1.338  0.020  1.338
 APS  C2  N5    single    1.336  0.020  1.336
 APS  N2  C1    aromatic  1.331  0.020  1.331
 APS  C1  N1    aromatic  1.321  0.020  1.321
 APS  C1  H1C1  single    0.930  0.020  1.080
 APS  N5  H52   single    0.860  0.020  1.020
 APS  N5  H51   single    0.860  0.020  1.020
 APS  N4  C6    aromatic  1.364  0.020  1.364
 APS  N3  C6    aromatic  1.302  0.020  1.302
 APS  C6  H6    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
 APS  H71   C7  H72  107.04  3.000
 APS  H71   C7  N4   108.04  3.000
 APS  H72   C7  N4   108.39  3.000
 APS  H71   C7  C8   110.56  3.000
 APS  H72   C7  C8   110.00  3.000
 APS  N4    C7  C8   112.62  3.000
 APS  H8    C8  C9   108.92  3.000
 APS  H8    C8  O1   105.41  3.000
 APS  C9    C8  O1   112.54  3.000
 APS  H8    C8  C7   108.14  3.000
 APS  C9    C8  C7   109.84  3.000
 APS  O1    C8  C7   111.78  3.000
 APS  H1    O1  C8   109.16  3.000
 APS  H91   C9  H92  107.89  3.000
 APS  H91   C9  H93  107.76  3.000
 APS  H92   C9  H93  108.10  3.000
 APS  H91   C9  C8   111.11  3.000
 APS  H92   C9  C8   111.25  3.000
 APS  H93   C9  C8   110.59  3.000
 APS  N1    C4  N4   128.26  3.000
 APS  N1    C4  C3   126.41  3.000
 APS  N4    C4  C3   105.32  3.000
 APS  N3    C3  C2   132.97  3.000
 APS  N3    C3  C4   110.76  3.000
 APS  C2    C3  C4   116.26  3.000
 APS  N5    C2  N2   119.30  3.000
 APS  N5    C2  C3   122.69  3.000
 APS  N2    C2  C3   118.00  3.000
 APS  C1    N2  C2   119.16  3.000
 APS  H1C1  C1  N1   116.20  3.000
 APS  H1C1  C1  N2   115.38  3.000
 APS  N1    C1  N2   128.42  3.000
 APS  H51   N5  H52  117.84  3.000
 APS  H51   N5  C2   120.59  3.000
 APS  H52   N5  C2   119.96  3.000
 APS  C6    N4  C4   106.13  3.000
 APS  C6    N4  C7   127.39  3.000
 APS  C4    N4  C7   126.40  3.000
 APS  C6    N3  C3   104.08  3.000
 APS  H6    C6  N3   125.30  3.000
 APS  H6    C6  N4   121.00  3.000
 APS  N3    C6  N4   113.70  3.000
 APS  C1    N1  C4   111.75  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
 APS  CONST_01  N2    C2  C3  C4    0.00   0.0  0
 APS  CONST_02  C6    N3  C3  C4    0.00   0.0  0
 APS  CONST_03  N3    C6  N4  C4    0.00   0.0  0
 APS  CONST_04  N2    C1  N1  C4    0.00   0.0  0
 APS  CONST_05  C6    N4  C4  C3    0.00   0.0  0
 APS  CONST_06  C1    N1  C4  C3    0.00   0.0  0
 APS  CONST_07  C1    N2  C2  C3    0.00   0.0  0
 APS  CONST_08  N4    C6  N3  C3    0.00   0.0  0
 APS  CONST_09  N4    C4  C3  C2  180.00   0.0  0
 APS  CONST_10  N1    C4  C3  C2    0.00   0.0  0
 APS  CONST_11  C6    N3  C3  C2  180.00   0.0  0
 APS  CONST_12  N1    C1  N2  C2    0.00   0.0  0
 APS  CONST_13  N3    C3  C2  N2  180.00   0.0  0
 APS  CONST_14  N4    C4  N1  C1  180.00   0.0  0
 APS  CONST_15  N3    C3  C4  N4    0.00   0.0  0
 APS  CONST_16  N1    C4  C3  N3  180.00   0.0  0
 APS  CONST_17  N1    C4  N4  C6  180.00   0.0  0
 APS  CONST_18  C3    C4  N4  C7  180.00   0.0  0
 APS  CONST_19  N1    C4  N4  C7    0.00   0.0  0
 APS  CONST_20  N3    C6  N4  C7  180.00   0.0  0
 APS  CONST_21  N5    C2  C3  C4  180.00   0.0  0
 APS  CONST_22  N5    C2  N2  C1  180.00   0.0  0
 APS  CONST_23  N3    C3  C2  N5    0.00   0.0  0
 APS  CONST_24  H6    C6  N4  C4  180.00   0.0  0
 APS  CONST_25  H1C1  C1  N1  C4  180.00   0.0  0
 APS  CONST_26  H52   N5  C2  C3  180.00   0.0  0
 APS  CONST_27  H51   N5  C2  C3    0.00   0.0  0
 APS  Var_01    C4    N4  C7  C8  -83.24  30.0  2

loop_
_chem_comp_chir.comp_id
_chem_comp_chir.id
_chem_comp_chir.atom_id_centre
_chem_comp_chir.atom_id_1
_chem_comp_chir.atom_id_2
_chem_comp_chir.atom_id_3
_chem_comp_chir.volume_sign
 APS  chir_01  C8  C7  O1  C9  negativ

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
 APS  plan-1  C7    0.020
 APS  plan-1  C4    0.020
 APS  plan-1  C3    0.020
 APS  plan-1  C2    0.020
 APS  plan-1  N2    0.020
 APS  plan-1  C1    0.020
 APS  plan-1  N5    0.020
 APS  plan-1  N4    0.020
 APS  plan-1  N3    0.020
 APS  plan-1  C6    0.020
 APS  plan-1  N1    0.020
 APS  plan-1  H6    0.020
 APS  plan-1  H1C1  0.020
 APS  plan-2  C2    0.020
 APS  plan-2  N5    0.020
 APS  plan-2  H52   0.020
 APS  plan-2  H51   0.020

