# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Mar 24 07:30:18 2022
#   Inital geometry file: a 106 line input string
#   Ligand name: 2-{3,5-dimethyl-4-[3-(3-methylisoxazol-5-yl)propoxy]phenyl}-5-methyl-2H-tetrazole
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Cc1cc(CCCOc2c(C)cc(cc2C)n3nnc(C)n3)on1
#
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
 W02  W02  2-{3,5-dimethyl-4-[3-(3-methylisoxazol-5-yl)propoxy]phenyl}-5-methyl-2H-tetrazole  ligand  45  24  .  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_W02
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
 W02  O1    O  O     0  -0.350  -0.9437  -0.3278   5.8474
 W02  N2    N  N     0  -0.188  -0.5825  -0.5835   7.1411
 W02  C3    C  CR5   0   0.256   0.5100   0.0909   7.3567
 W02  CM3   C  CH3   0  -0.735   1.1975   0.0496   8.6740
 W02  C4    C  CR15  0  -0.528   0.8941   0.8121   6.1948
 W02  C5    C  CR5   0   0.469  -0.0610   0.5052   5.2867
 W02  C1C   C  CH2   0  -0.545  -0.2686   0.8888   3.8684
 W02  C2C   C  CH2   0  -0.471  -0.1323  -0.2953   2.9080
 W02  C3C   C  CH2   0  -0.155  -0.2681   0.1658   1.4728
 W02  O1B   O  O2    0  -0.490  -0.1428  -0.9745   0.6248
 W02  C1B   C  CR6   0   0.285  -0.0499  -0.6974  -0.7057
 W02  C2B   C  CR6   0   0.038   1.2133  -0.4933  -1.2662
 W02  CM2   C  CH3   0  -0.721   2.4502  -0.5708  -0.4212
 W02  C3B   C  CR16  0  -0.376   1.3036  -0.2397  -2.6285
 W02  C4B   C  CR6   0   0.426   0.1532  -0.2014  -3.4007
 W02  C5B   C  CR16  0  -0.377  -1.0954  -0.4178  -2.8413
 W02  C6B   C  CR6   0   0.032  -1.2111  -0.6665  -1.4793
 W02  CM6   C  CH3   0  -0.717  -2.5530  -0.9416  -0.8678
 W02  N2A   N  NR5   0  -0.246   0.2544   0.0486  -4.7901
 W02  N1A   N  N     0  -0.066   1.3695  -0.0688  -5.4554
 W02  N3A   N  N     0  -0.274  -0.7607   0.4177  -5.5362
 W02  C4A   C  CR5   0   0.376  -0.2114   0.5272  -6.7282
 W02  CM4   C  CH3   0  -0.727  -0.9413   0.9082  -7.9596
 W02  N5A   N  N     0  -0.323   1.1009   0.2322  -6.6813
 W02  HM33  H  HCH3  0   0.259   2.2152  -0.3245   8.5622
 W02  HM32  H  HCH3  0   0.256   0.6692  -0.5925   9.3758
 W02  HM31  H  HCH3  0   0.259   1.2648   1.0495   9.1029
 W02  H4    H  HCR5  0   0.274   1.7488   1.4548   6.0666
 W02  H1C2  H  HCH2  0   0.271   0.4672   1.6562   3.6227
 W02  H1C1  H  HCH2  0   0.271  -1.2539   1.3497   3.7537
 W02  H2C2  H  HCH2  0   0.249  -0.8963  -1.0453   3.1238
 W02  H2C1  H  HCH2  0   0.248   0.8425  -0.7697   3.0468
 W02  H3C2  H  HCH2  0   0.225   0.5061   0.9048   1.2391
 W02  H3C1  H  HCH2  0   0.228  -1.2380   0.6511   1.3150
 W02  HM23  H  HCH3  0   0.250   2.5081   0.2519   0.2942
 W02  HM22  H  HCH3  0   0.253   3.3450  -0.5270  -1.0397
 W02  HM21  H  HCH3  0   0.253   2.4821  -1.4971   0.1524
 W02  H3B   H  HCR6  0   0.280   2.2735  -0.0699  -3.0763
 W02  H5B   H  HCR6  0   0.281  -1.9828  -0.4002  -3.4594
 W02  HM63  H  HCH3  0   0.252  -3.3357  -0.9083  -1.6232
 W02  HM62  H  HCH3  0   0.249  -2.8103  -0.2145  -0.0970
 W02  HM61  H  HCH3  0   0.253  -2.5795  -1.9261  -0.3999
 W02  HM43  H  HCH3  0   0.270  -1.2962   0.0229  -8.4885
 W02  HM42  H  HCH3  0   0.266  -1.8049   1.5250  -7.7222
 W02  HM41  H  HCH3  0   0.265  -0.2900   1.4596  -8.6342

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
 W02  O1   N2    aromatic  1.367  0.020  1.367
 W02  O1   C5    aromatic  1.337  0.020  1.337
 W02  N2   C3    aromatic  1.302  0.020  1.302
 W02  C3   CM3   single    1.486  0.020  1.486
 W02  C3   C4    aromatic  1.420  0.020  1.420
 W02  CM3  HM33  single    0.970  0.020  1.090
 W02  CM3  HM32  single    0.970  0.020  1.090
 W02  CM3  HM31  single    0.970  0.020  1.090
 W02  C4   C5    aromatic  1.353  0.020  1.353
 W02  C4   H4    single    0.930  0.020  1.080
 W02  C5   C1C   single    1.484  0.020  1.484
 W02  C1C  C2C   single    1.531  0.020  1.531
 W02  C1C  H1C2  single    0.970  0.020  1.090
 W02  C1C  H1C1  single    0.970  0.020  1.090
 W02  C2C  C3C   single    1.514  0.020  1.514
 W02  C2C  H2C2  single    0.970  0.020  1.090
 W02  C2C  H2C1  single    0.970  0.020  1.090
 W02  C3C  O1B   single    1.427  0.020  1.427
 W02  C3C  H3C2  single    0.970  0.020  1.090
 W02  C3C  H3C1  single    0.970  0.020  1.090
 W02  O1B  C1B   single    1.362  0.020  1.362
 W02  C1B  C2B   aromatic  1.397  0.020  1.397
 W02  C1B  C6B   aromatic  1.396  0.020  1.396
 W02  C2B  CM2   single    1.500  0.020  1.500
 W02  C2B  C3B   aromatic  1.389  0.020  1.389
 W02  CM2  HM23  single    0.970  0.020  1.090
 W02  CM2  HM22  single    0.970  0.020  1.090
 W02  CM2  HM21  single    0.970  0.020  1.090
 W02  C3B  C4B   aromatic  1.386  0.020  1.386
 W02  C3B  H3B   single    0.930  0.020  1.080
 W02  C4B  C5B   aromatic  1.385  0.020  1.385
 W02  C4B  N2A   single    1.415  0.020  1.415
 W02  C5B  C6B   aromatic  1.389  0.020  1.389
 W02  C5B  H5B   single    0.930  0.020  1.080
 W02  C6B  CM6   single    1.500  0.020  1.500
 W02  CM6  HM63  single    0.970  0.020  1.090
 W02  CM6  HM62  single    0.970  0.020  1.090
 W02  CM6  HM61  single    0.970  0.020  1.090
 W02  N2A  N1A   aromatic  1.304  0.020  1.304
 W02  N2A  N3A   aromatic  1.313  0.020  1.313
 W02  N1A  N5A   aromatic  1.291  0.020  1.291
 W02  N3A  C4A   aromatic  1.317  0.020  1.317
 W02  C4A  CM4   single    1.481  0.020  1.481
 W02  C4A  N5A   aromatic  1.346  0.020  1.346
 W02  CM4  HM43  single    0.970  0.020  1.090
 W02  CM4  HM42  single    0.970  0.020  1.090
 W02  CM4  HM41  single    0.970  0.020  1.090

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
 W02  C5    O1   N2    109.81  3.000
 W02  C3    N2   O1    106.35  3.000
 W02  C4    C3   CM3   127.87  3.000
 W02  C4    C3   N2    110.76  3.000
 W02  CM3   C3   N2    121.37  3.000
 W02  HM31  CM3  HM32  108.50  3.000
 W02  HM31  CM3  HM33  107.31  3.000
 W02  HM32  CM3  HM33  108.48  3.000
 W02  HM31  CM3  C3    110.59  3.000
 W02  HM32  CM3  C3    111.31  3.000
 W02  HM33  CM3  C3    110.52  3.000
 W02  H4    C4   C5    127.99  3.000
 W02  H4    C4   C3    127.95  3.000
 W02  C5    C4   C3    104.06  3.000
 W02  C1C   C5   C4    132.97  3.000
 W02  C1C   C5   O1    118.01  3.000
 W02  C4    C5   O1    109.02  3.000
 W02  H1C1  C1C  H1C2  106.70  3.000
 W02  H1C1  C1C  C2C   109.90  3.000
 W02  H1C2  C1C  C2C   110.05  3.000
 W02  H1C1  C1C  C5    109.58  3.000
 W02  H1C2  C1C  C5    107.62  3.000
 W02  C2C   C1C  C5    112.79  3.000
 W02  H2C1  C2C  H2C2  107.50  3.000
 W02  H2C1  C2C  C3C   109.43  3.000
 W02  H2C2  C2C  C3C   109.50  3.000
 W02  H2C1  C2C  C1C   109.60  3.000
 W02  H2C2  C2C  C1C   110.18  3.000
 W02  C3C   C2C  C1C   110.57  3.000
 W02  H3C1  C3C  H3C2  107.22  3.000
 W02  H3C1  C3C  O1B   110.25  3.000
 W02  H3C2  C3C  O1B   110.51  3.000
 W02  H3C1  C3C  C2C   110.54  3.000
 W02  H3C2  C3C  C2C   110.15  3.000
 W02  O1B   C3C  C2C   108.20  3.000
 W02  C1B   O1B  C3C   115.09  3.000
 W02  C6B   C1B  C2B   121.78  3.000
 W02  C6B   C1B  O1B   119.28  3.000
 W02  C2B   C1B  O1B   118.90  3.000
 W02  C3B   C2B  CM2   120.56  3.000
 W02  C3B   C2B  C1B   118.63  3.000
 W02  CM2   C2B  C1B   120.80  3.000
 W02  HM21  CM2  HM22  108.00  3.000
 W02  HM21  CM2  HM23  107.10  3.000
 W02  HM22  CM2  HM23  107.36  3.000
 W02  HM21  CM2  C2B   111.38  3.000
 W02  HM22  CM2  C2B   110.83  3.000
 W02  HM23  CM2  C2B   111.96  3.000
 W02  H3B   C3B  C4B   120.61  3.000
 W02  H3B   C3B  C2B   119.55  3.000
 W02  C4B   C3B  C2B   119.84  3.000
 W02  N2A   C4B  C5B   119.24  3.000
 W02  N2A   C4B  C3B   119.50  3.000
 W02  C5B   C4B  C3B   121.26  3.000
 W02  H5B   C5B  C6B   119.66  3.000
 W02  H5B   C5B  C4B   120.41  3.000
 W02  C6B   C5B  C4B   119.93  3.000
 W02  CM6   C6B  C5B   120.46  3.000
 W02  CM6   C6B  C1B   120.95  3.000
 W02  C5B   C6B  C1B   118.56  3.000
 W02  HM61  CM6  HM62  107.04  3.000
 W02  HM61  CM6  HM63  107.94  3.000
 W02  HM62  CM6  HM63  107.49  3.000
 W02  HM61  CM6  C6B   111.24  3.000
 W02  HM62  CM6  C6B   112.15  3.000
 W02  HM63  CM6  C6B   110.78  3.000
 W02  N3A   N2A  N1A   113.37  3.000
 W02  N3A   N2A  C4B   123.53  3.000
 W02  N1A   N2A  C4B   123.10  3.000
 W02  N5A   N1A  N2A   106.60  3.000
 W02  C4A   N3A  N2A   102.43  3.000
 W02  N5A   C4A  CM4   124.45  3.000
 W02  N5A   C4A  N3A   110.91  3.000
 W02  CM4   C4A  N3A   124.63  3.000
 W02  HM41  CM4  HM42  108.87  3.000
 W02  HM41  CM4  HM43  107.79  3.000
 W02  HM42  CM4  HM43  107.93  3.000
 W02  HM41  CM4  C4A   110.54  3.000
 W02  HM42  CM4  C4A   110.84  3.000
 W02  HM43  CM4  C4A   110.78  3.000
 W02  C4A   N5A  N1A   106.68  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
 W02  CONST_01  C4    C3   N2   O1      0.00   0.0  0
 W02  CONST_02  C3    C4   C5   O1      0.00   0.0  0
 W02  CONST_03  C4    C5   O1   N2      0.00   0.0  0
 W02  CONST_04  C5    C4   C3   N2      0.00   0.0  0
 W02  CONST_05  C5    O1   N2   C3      0.00   0.0  0
 W02  CONST_06  C4B   C3B  C2B  C1B     0.00   0.0  0
 W02  CONST_07  C4B   C5B  C6B  C1B     0.00   0.0  0
 W02  CONST_08  C5B   C6B  C1B  C2B     0.00   0.0  0
 W02  CONST_09  C5B   C4B  C3B  C2B     0.00   0.0  0
 W02  CONST_10  N2A   C4B  C3B  C2B   180.00   0.0  0
 W02  CONST_11  C6B   C1B  C2B  C3B     0.00   0.0  0
 W02  CONST_12  C6B   C5B  C4B  C3B     0.00   0.0  0
 W02  CONST_15  N5A   N1A  N2A  C4B   180.00   0.0  0
 W02  CONST_16  C4A   N3A  N2A  C4B   180.00   0.0  0
 W02  CONST_19  N2A   C4B  C5B  C6B   180.00   0.0  0
 W02  CONST_20  C4A   N5A  N1A  N2A     0.00   0.0  0
 W02  CONST_21  N5A   C4A  N3A  N2A     0.00   0.0  0
 W02  CONST_22  C4A   N3A  N2A  N1A     0.00   0.0  0
 W02  CONST_23  N3A   C4A  N5A  N1A     0.00   0.0  0
 W02  CONST_24  N5A   N1A  N2A  N3A     0.00   0.0  0
 W02  CONST_25  CM3   C3   N2   O1    180.00   0.0  0
 W02  CONST_26  C1C   C5   O1   N2    180.00   0.0  0
 W02  CONST_27  C1C   C5   C4   C3    180.00   0.0  0
 W02  CONST_28  C5    C4   C3   CM3   180.00   0.0  0
 W02  CONST_29  C3B   C2B  C1B  O1B   180.00   0.0  0
 W02  CONST_30  C5B   C6B  C1B  O1B   180.00   0.0  0
 W02  CONST_31  CM6   C6B  C1B  C2B   180.00   0.0  0
 W02  CONST_32  C6B   C1B  C2B  CM2   180.00   0.0  0
 W02  CONST_33  C4B   C3B  C2B  CM2   180.00   0.0  0
 W02  CONST_34  CM6   C6B  C5B  C4B   180.00   0.0  0
 W02  CONST_35  CM4   C4A  N3A  N2A   180.00   0.0  0
 W02  CONST_36  CM4   C4A  N5A  N1A   180.00   0.0  0
 W02  CONST_37  H4    C4   C5   O1    180.00   0.0  0
 W02  CONST_38  H3B   C3B  C2B  C1B   180.00   0.0  0
 W02  CONST_39  H5B   C5B  C6B  C1B   180.00   0.0  0
 W02  Var_01    C2C   C1C  C5   O1    -65.16  30.0  2
 W02  Var_02    C2B   C1B  O1B  C3C    89.73  30.0  2
 W02  Var_03    HM33  CM3  C3   N2    120.54  30.0  2
 W02  Var_04    HM23  CM2  C2B  C1B   -68.16  30.0  2
 W02  Var_05    HM63  CM6  C6B  C1B  -178.03  30.0  2
 W02  Var_06    HM43  CM4  C4A  N3A   -92.54  30.0  2
 W02  Var_07    C3C   C2C  C1C  C5   -176.51  30.0  3
 W02  Var_08    H3C2  C3C  O1B  C1B   -50.26  30.0  2
 W02  Var_09    O1B   C3C  C2C  C1C  -179.61  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
 W02  plan-1  O1   0.020
 W02  plan-1  N2   0.020
 W02  plan-1  C3   0.020
 W02  plan-1  CM3  0.020
 W02  plan-1  C4   0.020
 W02  plan-1  C5   0.020
 W02  plan-1  C1C  0.020
 W02  plan-1  H4   0.020
 W02  plan-2  C4B  0.020
 W02  plan-2  N2A  0.020
 W02  plan-2  N1A  0.020
 W02  plan-2  N3A  0.020
 W02  plan-2  C4A  0.020
 W02  plan-2  CM4  0.020
 W02  plan-2  N5A  0.020
 W02  plan-3  O1B  0.020
 W02  plan-3  C1B  0.020
 W02  plan-3  C2B  0.020
 W02  plan-3  CM2  0.020
 W02  plan-3  C3B  0.020
 W02  plan-3  C4B  0.020
 W02  plan-3  C5B  0.020
 W02  plan-3  C6B  0.020
 W02  plan-3  CM6  0.020
 W02  plan-3  N2A  0.020
 W02  plan-3  H3B  0.020
 W02  plan-3  H5B  0.020

