# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed May 13 00:28:18 2020
#   Inital geometry file: a 71 line input string
#   Ligand name: 3-(3-methylbut-2-en-1-yl)-3H-purin-6-amine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(C)=CCn1cnc(N)c2ncnc12
#
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
 L21  L21  3-(3-methylbut-2-en-1-yl)-3H-purin-6-amine  ligand  28  15  .  2022-03-22  2022-03-22
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_L21
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
 L21  C14   C  CH3   0  -0.720  -3.8216   1.1383  -0.3159
 L21  C13   C  C     0   0.105  -3.3458  -0.1327   0.3192
 L21  C15   C  C1    0  -0.270  -2.2980  -0.8523  -0.0893
 L21  C12   C  CH3   0  -0.705  -4.1555  -0.5683   1.5041
 L21  C6    C  CR6   0   0.448   2.1850   1.2777   0.0263
 L21  C5    C  CR56  0   0.039   2.0028  -0.0945   0.2350
 L21  N9    N  N     0  -0.472   2.7688  -1.0592   0.8120
 L21  C4    C  CR56  0   0.432   0.8158  -0.6882  -0.2046
 L21  N7    N  N     0  -0.486   0.8093  -1.9842   0.0754
 L21  C8    C  CR15  0   0.002   2.0106  -2.1367   0.6839
 L21  C80   C  CH2   0  -0.407  -1.4128  -0.5410  -1.2559
 L21  N3    N  NR6   0  -0.470  -0.1407   0.0568  -0.8305
 L21  C2    C  CR16  0   0.154   0.1207   1.3587  -0.9855
 L21  N1    N  N     0  -0.475   1.2051   1.9704  -0.5977
 L21  H141  H  HCH3  0   0.237  -3.2598   1.4355  -1.1985
 L21  H142  H  HCH3  0   0.247  -4.8708   1.0498  -0.6068
 L21  H143  H  HCH3  0   0.248  -3.7672   1.9586   0.4033
 L21  H15   H  H     0   0.246  -2.0374  -1.7506   0.4602
 L21  H121  H  HCH3  0   0.240  -5.1959  -0.7384   1.2169
 L21  H122  H  HCH3  0   0.242  -3.7739  -1.4837   1.9545
 L21  H123  H  HCH3  0   0.239  -4.1686   0.2100   2.2705
 L21  H801  H  HCH2  0   0.289  -1.1718  -1.4503  -1.8060
 L21  H802  H  HCH2  0   0.285  -1.8726   0.1492  -1.9602
 L21  H101  H  HNH2  0   0.417   4.0258   1.4656   0.8739
 L21  H102  H  HNH2  0   0.410   3.3596   2.9254   0.2338
 L21  H8    H  HCR5  0   0.237   2.3274  -3.1052   1.0489
 L21  H2    H  HCR6  0   0.295  -0.6458   1.9386  -1.4844
 L21  N10   N  NH2   0  -0.805   3.2705   1.9391   0.4094

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
 L21  C14  C13   single    1.498  0.020  1.498
 L21  C13  C15   double    1.335  0.020  1.335
 L21  C13  C12   single    1.500  0.020  1.500
 L21  C15  C80   single    1.497  0.020  1.497
 L21  N10  C6    single    1.328  0.020  1.328
 L21  C6   C5    aromatic  1.400  0.020  1.400
 L21  C6   N1    aromatic  1.353  0.020  1.353
 L21  C5   N9    aromatic  1.360  0.020  1.360
 L21  C5   C4    aromatic  1.398  0.020  1.398
 L21  N9   C8    aromatic  1.324  0.020  1.324
 L21  C4   N7    aromatic  1.326  0.020  1.326
 L21  C4   N3    aromatic  1.365  0.020  1.365
 L21  N7   C8    aromatic  1.355  0.020  1.355
 L21  C80  N3    single    1.469  0.020  1.469
 L21  N3   C2    aromatic  1.337  0.020  1.337
 L21  C2   N1    aromatic  1.304  0.020  1.304
 L21  C14  H141  single    0.970  0.020  1.090
 L21  C14  H142  single    0.970  0.020  1.090
 L21  C14  H143  single    0.970  0.020  1.090
 L21  C15  H15   single    0.930  0.020  1.080
 L21  C12  H121  single    0.970  0.020  1.090
 L21  C12  H122  single    0.970  0.020  1.090
 L21  C12  H123  single    0.970  0.020  1.090
 L21  C80  H801  single    0.970  0.020  1.090
 L21  C80  H802  single    0.970  0.020  1.090
 L21  N10  H101  single    0.860  0.020  1.020
 L21  N10  H102  single    0.860  0.020  1.020
 L21  C8   H8    single    0.930  0.020  1.080
 L21  C2   H2    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
 L21  H143  C14  H142  106.50  3.000
 L21  H143  C14  H141  107.65  3.000
 L21  H142  C14  H141  107.59  3.000
 L21  H143  C14  C13   110.00  3.000
 L21  H142  C14  C13   110.44  3.000
 L21  H141  C14  C13   114.31  3.000
 L21  C12   C13  C15   120.59  3.000
 L21  C12   C13  C14   114.19  3.000
 L21  C15   C13  C14   125.21  3.000
 L21  H15   C15  C80   115.14  3.000
 L21  H15   C15  C13   118.67  3.000
 L21  C80   C15  C13   126.19  3.000
 L21  H123  C12  H122  108.24  3.000
 L21  H123  C12  H121  106.49  3.000
 L21  H122  C12  H121  108.15  3.000
 L21  H123  C12  C13   110.72  3.000
 L21  H122  C12  C13   112.43  3.000
 L21  H121  C12  C13   110.59  3.000
 L21  N1    C6   C5    118.46  3.000
 L21  N1    C6   N10   118.05  3.000
 L21  C5    C6   N10   123.49  3.000
 L21  C4    C5   N9    108.08  3.000
 L21  C4    C5   C6    118.68  3.000
 L21  N9    C5   C6    133.24  3.000
 L21  C8    N9   C5    102.33  3.000
 L21  N3    C4   N7    128.83  3.000
 L21  N3    C4   C5    120.50  3.000
 L21  N7    C4   C5    110.66  3.000
 L21  C8    N7   C4    101.56  3.000
 L21  H8    C8   N7    120.77  3.000
 L21  H8    C8   N9    121.87  3.000
 L21  N7    C8   N9    117.36  3.000
 L21  H802  C80  H801  107.22  3.000
 L21  H802  C80  N3    107.17  3.000
 L21  H801  C80  N3    107.12  3.000
 L21  H802  C80  C15   112.73  3.000
 L21  H801  C80  C15   110.53  3.000
 L21  N3    C80  C15   111.78  3.000
 L21  C2    N3   C80   122.16  3.000
 L21  C2    N3   C4    116.60  3.000
 L21  C80   N3   C4    121.19  3.000
 L21  H2    C2   N1    118.32  3.000
 L21  H2    C2   N3    115.88  3.000
 L21  N1    C2   N3    125.80  3.000
 L21  C2    N1   C6    119.96  3.000
 L21  H102  N10  H101  118.42  3.000
 L21  H102  N10  C6    120.70  3.000
 L21  H101  N10  C6    120.87  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
 L21  CONST_01  C8    N9   C5   C6   180.00   0.0  0
 L21  CONST_02  N7    C4   C5   C6   180.00   0.0  0
 L21  CONST_03  N3    C4   C5   C6     0.00   0.0  0
 L21  CONST_04  N3    C2   N1   C6     0.00   0.0  0
 L21  CONST_05  C2    N1   C6   C5     0.00   0.0  0
 L21  CONST_06  N7    C8   N9   C5     0.00   0.0  0
 L21  CONST_07  C8    N7   C4   C5     0.00   0.0  0
 L21  CONST_08  C2    N3   C4   C5     0.00   0.0  0
 L21  CONST_09  N1    C6   C5   N9   180.00   0.0  0
 L21  CONST_10  N7    C4   C5   N9     0.00   0.0  0
 L21  CONST_11  N3    C4   C5   N9   180.00   0.0  0
 L21  CONST_12  C4    N7   C8   N9     0.00   0.0  0
 L21  CONST_13  N1    C6   C5   C4     0.00   0.0  0
 L21  CONST_14  C8    N9   C5   C4     0.00   0.0  0
 L21  CONST_15  N1    C2   N3   C4     0.00   0.0  0
 L21  CONST_16  C2    N3   C4   N7   180.00   0.0  0
 L21  CONST_17  N3    C4   N7   C8   180.00   0.0  0
 L21  CONST_18  N9    C5   C6   N10    0.00   0.0  0
 L21  CONST_19  C4    C5   C6   N10  180.00   0.0  0
 L21  CONST_20  C2    N1   C6   N10  180.00   0.0  0
 L21  CONST_21  C80   N3   C4   C5   180.00   0.0  0
 L21  CONST_22  C80   N3   C4   N7     0.00   0.0  0
 L21  CONST_23  N1    C2   N3   C80  180.00   0.0  0
 L21  CONST_24  H2    C2   N1   C6   180.00   0.0  0
 L21  CONST_25  H8    C8   N9   C5   180.00   0.0  0
 L21  CONST_26  H101  N10  C6   C5     0.00   0.0  0
 L21  CONST_27  H102  N10  C6   C5   180.00   0.0  0
 L21  Var_01    C4    N3   C80  C15   71.76  30.0  2
 L21  Var_02    N3    C80  C15  C13  101.76  30.0  3
 L21  Var_03    C80   C15  C13  C14   -0.65   0.0  2
 L21  Var_04    H121  C12  C13  C14   60.08  30.0  3
 L21  Var_05    H141  C14  C13  C15    2.44  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
 L21  plan-1  C6    0.020
 L21  plan-1  C5    0.020
 L21  plan-1  N9    0.020
 L21  plan-1  C4    0.020
 L21  plan-1  N7    0.020
 L21  plan-1  C8    0.020
 L21  plan-1  C80   0.020
 L21  plan-1  N3    0.020
 L21  plan-1  C2    0.020
 L21  plan-1  N1    0.020
 L21  plan-1  H8    0.020
 L21  plan-1  H2    0.020
 L21  plan-1  N10   0.020
 L21  plan-2  C6    0.020
 L21  plan-2  H101  0.020
 L21  plan-2  H102  0.020
 L21  plan-2  N10   0.020
 L21  plan-3  C14   0.020
 L21  plan-3  C13   0.020
 L21  plan-3  C15   0.020
 L21  plan-3  C12   0.020
 L21  plan-3  C80   0.020
 L21  plan-3  H15   0.020

