# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon Jun  8 21:13:15 2020
#   Inital geometry file: a 64 line input string
#   Ligand name: 6-(3-methyl-1H-pyrrol-1-yl)-9H-purine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Cc1ccn(c1)c2ncnc3[nH]cnc23
#
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
 ZME  ZME  6-(3-methyl-1H-pyrrol-1-yl)-9H-purine  ligand  24  15  .  2021-08-25  2021-08-25  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_ZME
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
 ZME  CAA  C  CH3   0  -0.737   4.7858  -0.4876   0.1450
 ZME  CAK  C  CR5   0  -0.004   3.3717  -0.0188   0.0761
 ZME  CAF  C  CR15  0  -0.072   2.2532  -0.7919   0.1410
 ZME  CAC  C  CR15  0  -0.392   2.9305   1.3366  -0.0701
 ZME  CAE  C  CR15  0  -0.034   1.5717   1.3373  -0.0880
 ZME  N6   N  NR5   0  -0.535   1.1446   0.0306   0.0415
 ZME  C6   C  CR6   0   0.520  -0.1633  -0.4074   0.0737
 ZME  N1   N  N     0  -0.464  -0.3625  -1.7101   0.2112
 ZME  C2   C  CR16  0   0.049  -1.6039  -2.1859   0.2511
 ZME  N3   N  N     0  -0.421  -2.7300  -1.5014   0.1687
 ZME  C4   C  CR56  0   0.478  -2.5169  -0.2013   0.0301
 ZME  C5   C  CR56  0   0.023  -1.2728   0.4385  -0.0287
 ZME  N7   N  N     0  -0.454  -1.4414   1.7917  -0.1753
 ZME  C8   C  CR15  0   0.137  -2.7318   1.9580  -0.2032
 ZME  N9   N  NR15  0  -0.645  -3.4285   0.7979  -0.0845
 ZME  H1   H  HCH3  0   0.240   5.3041  -0.0658   1.0081
 ZME  H2   H  HCH3  0   0.242   4.8418  -1.5729   0.2217
 ZME  H3   H  HCH3  0   0.240   5.3483  -0.1877  -0.7407
 ZME  H4   H  HCR5  0   0.284   2.1443  -1.8572   0.2478
 ZME  H5   H  HCR5  0   0.248   3.5599   2.2093  -0.1539
 ZME  H6   H  HCR5  0   0.299   0.8687   2.1466  -0.1816
 ZME  H7   H  HCR6  0   0.265  -1.6949  -3.2596   0.3653
 ZME  H9   H  HCR5  0   0.300  -3.2340   2.9073  -0.3092
 ZME  H10  H  HNR5  0   0.433  -4.4331   0.7025  -0.0797

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
 ZME  CAA  CAK  single    1.491  0.020  1.491
 ZME  CAK  CAC  aromatic  1.433  0.020  1.433
 ZME  CAK  CAF  aromatic  1.361  0.020  1.361
 ZME  CAC  CAE  aromatic  1.359  0.020  1.359
 ZME  CAF  N6   aromatic  1.384  0.020  1.384
 ZME  CAE  N6   aromatic  1.381  0.020  1.381
 ZME  N6   C6   single    1.380  0.020  1.380
 ZME  N1   C6   aromatic  1.325  0.020  1.325
 ZME  N1   C2   aromatic  1.330  0.020  1.330
 ZME  C6   C5   aromatic  1.399  0.020  1.399
 ZME  C2   N3   aromatic  1.320  0.020  1.320
 ZME  C5   N7   aromatic  1.372  0.020  1.372
 ZME  C5   C4   aromatic  1.400  0.020  1.400
 ZME  N7   C8   aromatic  1.301  0.020  1.301
 ZME  N3   C4   aromatic  1.325  0.020  1.325
 ZME  C4   N9   aromatic  1.357  0.020  1.357
 ZME  N9   C8   aromatic  1.358  0.020  1.358
 ZME  CAA  H1   single    0.970  0.020  1.090
 ZME  CAA  H2   single    0.970  0.020  1.090
 ZME  CAA  H3   single    0.970  0.020  1.090
 ZME  CAF  H4   single    0.930  0.020  1.080
 ZME  CAC  H5   single    0.930  0.020  1.080
 ZME  CAE  H6   single    0.930  0.020  1.080
 ZME  C2   H7   single    0.930  0.020  1.080
 ZME  C8   H9   single    0.930  0.020  1.080
 ZME  N9   H10  single    0.860  0.020  1.020

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
 ZME  H3   CAA  H2   107.72  3.000
 ZME  H3   CAA  H1   106.90  3.000
 ZME  H2   CAA  H1   107.75  3.000
 ZME  H3   CAA  CAK  111.40  3.000
 ZME  H2   CAA  CAK  111.42  3.000
 ZME  H1   CAA  CAK  111.43  3.000
 ZME  CAC  CAK  CAF  106.80  3.000
 ZME  CAF  CAK  CAA  126.75  3.000
 ZME  CAC  CAK  CAA  126.44  3.000
 ZME  H4   CAF  N6   120.96  3.000
 ZME  H4   CAF  CAK  130.55  3.000
 ZME  N6   CAF  CAK  108.49  3.000
 ZME  H5   CAC  CAE  125.57  3.000
 ZME  H5   CAC  CAK  126.39  3.000
 ZME  CAE  CAC  CAK  108.04  3.000
 ZME  H6   CAE  N6   121.19  3.000
 ZME  H6   CAE  CAC  130.90  3.000
 ZME  N6   CAE  CAC  107.91  3.000
 ZME  C6   N6   CAE  126.57  3.000
 ZME  C6   N6   CAF  124.68  3.000
 ZME  CAE  N6   CAF  108.75  3.000
 ZME  C5   C6   N1   118.88  3.000
 ZME  C5   C6   N6   123.93  3.000
 ZME  N1   C6   N6   117.20  3.000
 ZME  C2   N1   C6   119.68  3.000
 ZME  H7   C2   N3   116.65  3.000
 ZME  H7   C2   N1   115.85  3.000
 ZME  N3   C2   N1   127.50  3.000
 ZME  C4   N3   C2   112.21  3.000
 ZME  N9   C4   C5   104.88  3.000
 ZME  N9   C4   N3   128.55  3.000
 ZME  C5   C4   N3   126.57  3.000
 ZME  N7   C5   C4   110.25  3.000
 ZME  C4   C5   C6   115.17  3.000
 ZME  N7   C5   C6   134.58  3.000
 ZME  C8   N7   C5   104.49  3.000
 ZME  H9   C8   N9   121.41  3.000
 ZME  H9   C8   N7   125.16  3.000
 ZME  N9   C8   N7   113.43  3.000
 ZME  H10  N9   C8   126.28  3.000
 ZME  H10  N9   C4   126.77  3.000
 ZME  C8   N9   C4   106.95  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
 ZME  CONST_01  N6   CAE  CAC  CAK     0.00   0.0  0
 ZME  CONST_02  CAE  N6   CAF  CAK     0.00   0.0  0
 ZME  CONST_03  C6   N6   CAF  CAK   180.00   0.0  0
 ZME  CONST_04  CAE  CAC  CAK  CAF     0.00   0.0  0
 ZME  CONST_05  CAC  CAE  N6   CAF     0.00   0.0  0
 ZME  CONST_06  N1   C6   N6   CAF     0.00   0.0  0
 ZME  CONST_07  C5   C6   N6   CAF   180.00   0.0  0
 ZME  CONST_08  N6   CAF  CAK  CAC     0.00   0.0  0
 ZME  CONST_09  C6   N6   CAE  CAC   180.00   0.0  0
 ZME  CONST_10  N1   C6   N6   CAE   180.00   0.0  0
 ZME  CONST_11  C5   C6   N6   CAE     0.00   0.0  0
 ZME  CONST_12  C2   N1   C6   N6    180.00   0.0  0
 ZME  CONST_13  N7   C5   C6   N6      0.00   0.0  0
 ZME  CONST_14  C4   C5   C6   N6    180.00   0.0  0
 ZME  CONST_15  N3   C2   N1   C6      0.00   0.0  0
 ZME  CONST_16  C8   N7   C5   C6    180.00   0.0  0
 ZME  CONST_17  N3   C4   C5   C6      0.00   0.0  0
 ZME  CONST_18  N9   C4   C5   C6    180.00   0.0  0
 ZME  CONST_19  N7   C5   C6   N1    180.00   0.0  0
 ZME  CONST_20  C4   C5   C6   N1      0.00   0.0  0
 ZME  CONST_21  C4   N3   C2   N1      0.00   0.0  0
 ZME  CONST_22  C5   C6   N1   C2      0.00   0.0  0
 ZME  CONST_23  C5   C4   N3   C2      0.00   0.0  0
 ZME  CONST_24  N9   C4   N3   C2    180.00   0.0  0
 ZME  CONST_25  N7   C5   C4   N3    180.00   0.0  0
 ZME  CONST_26  C8   N9   C4   N3    180.00   0.0  0
 ZME  CONST_27  C8   N7   C5   C4      0.00   0.0  0
 ZME  CONST_28  N7   C8   N9   C4      0.00   0.0  0
 ZME  CONST_29  N9   C8   N7   C5      0.00   0.0  0
 ZME  CONST_30  C8   N9   C4   C5      0.00   0.0  0
 ZME  CONST_31  N9   C4   C5   N7      0.00   0.0  0
 ZME  CONST_32  CAE  CAC  CAK  CAA   180.00   0.0  0
 ZME  CONST_33  N6   CAF  CAK  CAA   180.00   0.0  0
 ZME  CONST_34  H6   CAE  CAC  CAK   180.00   0.0  0
 ZME  CONST_35  H5   CAC  CAK  CAF   180.00   0.0  0
 ZME  CONST_36  H4   CAF  CAK  CAC   180.00   0.0  0
 ZME  CONST_37  H7   C2   N1   C6    180.00   0.0  0
 ZME  CONST_38  H10  N9   C4   N3      0.00   0.0  0
 ZME  CONST_39  H9   C8   N9   C4    180.00   0.0  0
 ZME  Var_01    H1   CAA  CAK  CAF  -118.28  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
 ZME  plan-1  CAA  0.020
 ZME  plan-1  CAK  0.020
 ZME  plan-1  CAF  0.020
 ZME  plan-1  CAC  0.020
 ZME  plan-1  CAE  0.020
 ZME  plan-1  N6   0.020
 ZME  plan-1  C6   0.020
 ZME  plan-1  H4   0.020
 ZME  plan-1  H5   0.020
 ZME  plan-1  H6   0.020
 ZME  plan-2  N6   0.020
 ZME  plan-2  C6   0.020
 ZME  plan-2  N1   0.020
 ZME  plan-2  C2   0.020
 ZME  plan-2  N3   0.020
 ZME  plan-2  C4   0.020
 ZME  plan-2  C5   0.020
 ZME  plan-2  N7   0.020
 ZME  plan-2  C8   0.020
 ZME  plan-2  N9   0.020
 ZME  plan-2  H7   0.020
 ZME  plan-2  H9   0.020
 ZME  plan-2  H10  0.020

