# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Mar 25 18:22:10 2022
#   Inital geometry file: a 71 line input string
#   Ligand name: N-(3-methylbut-2-en-1-yl)-9H-purin-6-amine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(C)=CCNc1ncnc2[nH]cnc12
#
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
 ZIP  ZIP  N-(3-methylbut-2-en-1-yl)-9H-purin-6-amine  ligand  28  15  .  2022-03-29  2022-03-29
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_ZIP
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
 ZIP  C14   C  CH3   0  -0.711  -1.1294   0.2309   5.2393
 ZIP  C13   C  C     0   0.107  -0.2113  -0.1165   4.1055
 ZIP  C15   C  CH3   0  -0.723   0.4919  -1.4364   4.2482
 ZIP  C12   C  C1    0  -0.316  -0.0860   0.7011   3.0571
 ZIP  C11   C  CH2   0  -0.316   0.7818   0.4864   1.8572
 ZIP  N10   N  NH1   0  -0.651  -0.0429   0.1861   0.6994
 ZIP  C6    C  CR6   0   0.502   0.3876   0.2569  -0.5635
 ZIP  C5    C  CR56  0  -0.005  -0.4206  -0.1221  -1.6544
 ZIP  N9    N  N     0  -0.447  -1.6967  -0.6150  -1.7381
 ZIP  C4    C  CR56  0   0.460   0.1445   0.0097  -2.9144
 ZIP  N7    N  NR15  0  -0.644  -0.8213  -0.4163  -3.7725
 ZIP  C8    C  CR15  0   0.103  -1.8938  -0.7759  -3.0157
 ZIP  N3    N  N     0  -0.449   1.3701   0.4606  -3.1881
 ZIP  C2    C  CR16  0   0.039   2.0275   0.7833  -2.0900
 ZIP  N1    N  N     0  -0.492   1.6193   0.7054  -0.8241
 ZIP  H141  H  HCH3  0   0.238  -1.8818  -0.5491   5.3817
 ZIP  H142  H  HCH3  0   0.238  -0.5752   0.3003   6.1783
 ZIP  H143  H  HCH3  0   0.239  -1.6464   1.1764   5.0779
 ZIP  H151  H  HCH3  0   0.243   1.4061  -1.5084   3.6623
 ZIP  H152  H  HCH3  0   0.240   0.7468  -1.6280   5.2914
 ZIP  H153  H  HCH3  0   0.247  -0.1664  -2.2500   3.9331
 ZIP  H12   H  H     0   0.239  -0.6726   1.6156   3.0458
 ZIP  H111  H  HCH2  0   0.252   1.3517   1.3929   1.6466
 ZIP  H112  H  HCH2  0   0.242   1.5119  -0.3100   2.0204
 ZIP  H10   H  HNH1  0   0.400  -0.9338  -0.2548   0.8630
 ZIP  H7    H  HNR5  0   0.425  -0.7596  -0.4624  -4.7781
 ZIP  H8    H  HCR5  0   0.290  -2.7992  -1.1513  -3.4670
 ZIP  H2    H  HCR6  0   0.249   3.0358   1.1593  -2.2300

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
 ZIP  C14  C13   single    1.500  0.020  1.500
 ZIP  C14  H141  single    0.970  0.020  1.090
 ZIP  C14  H142  single    0.970  0.020  1.090
 ZIP  C14  H143  single    0.970  0.020  1.090
 ZIP  C13  C15   single    1.502  0.020  1.502
 ZIP  C13  C12   double    1.335  0.020  1.335
 ZIP  C15  H151  single    0.970  0.020  1.090
 ZIP  C15  H152  single    0.970  0.020  1.090
 ZIP  C15  H153  single    0.970  0.020  1.090
 ZIP  C12  C11   single    1.496  0.020  1.496
 ZIP  C12  H12   single    0.930  0.020  1.080
 ZIP  C11  N10   single    1.453  0.020  1.453
 ZIP  C11  H111  single    0.970  0.020  1.090
 ZIP  C11  H112  single    0.970  0.020  1.090
 ZIP  N10  C6    single    1.336  0.020  1.336
 ZIP  N10  H10   single    0.860  0.020  1.020
 ZIP  C6   C5    aromatic  1.410  0.020  1.410
 ZIP  C6   N1    aromatic  1.336  0.020  1.336
 ZIP  C5   N9    aromatic  1.370  0.020  1.370
 ZIP  C5   C4    aromatic  1.387  0.020  1.387
 ZIP  N9   C8    aromatic  1.303  0.020  1.303
 ZIP  C4   N7    aromatic  1.360  0.020  1.360
 ZIP  C4   N3    aromatic  1.334  0.020  1.334
 ZIP  N7   C8    aromatic  1.361  0.020  1.361
 ZIP  N7   H7    single    0.860  0.020  1.020
 ZIP  C8   H8    single    0.930  0.020  1.080
 ZIP  N3   C2    aromatic  1.320  0.020  1.320
 ZIP  C2   N1    aromatic  1.332  0.020  1.332
 ZIP  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
 ZIP  H143  C14  H142  108.24  3.000
 ZIP  H143  C14  H141  108.18  3.000
 ZIP  H142  C14  H141  106.41  3.000
 ZIP  H143  C14  C13   112.30  3.000
 ZIP  H142  C14  C13   110.73  3.000
 ZIP  H141  C14  C13   110.76  3.000
 ZIP  C12   C13  C15   124.65  3.000
 ZIP  C12   C13  C14   120.61  3.000
 ZIP  C15   C13  C14   114.72  3.000
 ZIP  H153  C15  H152  106.60  3.000
 ZIP  H153  C15  H151  107.55  3.000
 ZIP  H152  C15  H151  107.88  3.000
 ZIP  H153  C15  C13   110.16  3.000
 ZIP  H152  C15  C13   110.76  3.000
 ZIP  H151  C15  C13   113.59  3.000
 ZIP  H12   C12  C11   115.19  3.000
 ZIP  H12   C12  C13   118.22  3.000
 ZIP  C11   C12  C13   126.59  3.000
 ZIP  H112  C11  H111  106.58  3.000
 ZIP  H112  C11  N10   110.34  3.000
 ZIP  H111  C11  N10   108.32  3.000
 ZIP  H112  C11  C12   111.86  3.000
 ZIP  H111  C11  C12   109.78  3.000
 ZIP  N10   C11  C12   109.85  3.000
 ZIP  H10   N10  C6    117.49  3.000
 ZIP  H10   N10  C11   117.58  3.000
 ZIP  C6    N10  C11   124.02  3.000
 ZIP  N1    C6   C5    117.89  3.000
 ZIP  N1    C6   N10   119.93  3.000
 ZIP  C5    C6   N10   122.17  3.000
 ZIP  C4    C5   N9    110.98  3.000
 ZIP  C4    C5   C6    116.35  3.000
 ZIP  N9    C5   C6    132.67  3.000
 ZIP  C8    N9   C5    104.19  3.000
 ZIP  N3    C4   N7    128.94  3.000
 ZIP  N3    C4   C5    126.34  3.000
 ZIP  N7    C4   C5    104.71  3.000
 ZIP  H7    N7   C8    126.19  3.000
 ZIP  H7    N7   C4    126.86  3.000
 ZIP  C8    N7   C4    106.94  3.000
 ZIP  H8    C8   N7    121.37  3.000
 ZIP  H8    C8   N9    125.46  3.000
 ZIP  N7    C8   N9    113.17  3.000
 ZIP  C2    N3   C4    111.68  3.000
 ZIP  H2    C2   N1    115.31  3.000
 ZIP  H2    C2   N3    116.11  3.000
 ZIP  N1    C2   N3    128.57  3.000
 ZIP  C2    N1   C6    119.16  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
 ZIP  CONST_01  C8    N9   C5   C6    180.00   0.0  0
 ZIP  CONST_02  N7    C4   C5   C6    180.00   0.0  0
 ZIP  CONST_03  N3    C4   C5   C6      0.00   0.0  0
 ZIP  CONST_04  N3    C2   N1   C6      0.00   0.0  0
 ZIP  CONST_05  C2    N1   C6   C5      0.00   0.0  0
 ZIP  CONST_06  N7    C8   N9   C5      0.00   0.0  0
 ZIP  CONST_07  C8    N7   C4   C5      0.00   0.0  0
 ZIP  CONST_08  C2    N3   C4   C5      0.00   0.0  0
 ZIP  CONST_09  N1    C6   C5   N9    180.00   0.0  0
 ZIP  CONST_10  N7    C4   C5   N9      0.00   0.0  0
 ZIP  CONST_11  N3    C4   C5   N9    180.00   0.0  0
 ZIP  CONST_12  C4    N7   C8   N9      0.00   0.0  0
 ZIP  CONST_13  N1    C6   C5   C4      0.00   0.0  0
 ZIP  CONST_14  C8    N9   C5   C4      0.00   0.0  0
 ZIP  CONST_15  N1    C2   N3   C4      0.00   0.0  0
 ZIP  CONST_16  C2    N3   C4   N7    180.00   0.0  0
 ZIP  CONST_17  N3    C4   N7   C8    180.00   0.0  0
 ZIP  CONST_18  N9    C5   C6   N10     0.00   0.0  0
 ZIP  CONST_19  C4    C5   C6   N10   180.00   0.0  0
 ZIP  CONST_20  C2    N1   C6   N10   180.00   0.0  0
 ZIP  CONST_21  H2    C2   N1   C6    180.00   0.0  0
 ZIP  CONST_22  H8    C8   N9   C5    180.00   0.0  0
 ZIP  CONST_23  H7    N7   C4   C5    180.00   0.0  0
 ZIP  CONST_24  C5    C6   N10  C11   180.00   0.0  0
 ZIP  CONST_25  N1    C6   N10  C11     0.00   0.0  0
 ZIP  CONST_26  H10   N10  C6   C5      0.00   0.0  0
 ZIP  Var_01    C6    N10  C11  C12   163.43  30.0  3
 ZIP  Var_02    C11   C12  C13  C14  -179.76   0.0  2
 ZIP  Var_03    N10   C11  C12  C13   108.81  30.0  3
 ZIP  Var_04    H151  C15  C13  C14  -157.54  30.0  3
 ZIP  Var_05    H141  C14  C13  C15   -56.77  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
 ZIP  plan-1  N10  0.020
 ZIP  plan-1  C6   0.020
 ZIP  plan-1  C5   0.020
 ZIP  plan-1  N9   0.020
 ZIP  plan-1  C4   0.020
 ZIP  plan-1  N7   0.020
 ZIP  plan-1  C8   0.020
 ZIP  plan-1  N3   0.020
 ZIP  plan-1  C2   0.020
 ZIP  plan-1  N1   0.020
 ZIP  plan-1  H7   0.020
 ZIP  plan-1  H8   0.020
 ZIP  plan-1  H2   0.020
 ZIP  plan-2  C11  0.020
 ZIP  plan-2  N10  0.020
 ZIP  plan-2  C6   0.020
 ZIP  plan-2  H10  0.020
 ZIP  plan-3  C14  0.020
 ZIP  plan-3  C13  0.020
 ZIP  plan-3  C15  0.020
 ZIP  plan-3  C12  0.020
 ZIP  plan-3  C11  0.020
 ZIP  plan-3  H12  0.020

