# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Mar 24 07:30:46 2022
#   Inital geometry file: a 106 line input string
#   Ligand name: 5-{3,5-dimethyl-4-[3-(3-methylisoxazol-5-yl)propoxy]phenyl}-2-methyl-2H-tetrazole
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Cn1nnc(n1)c2cc(C)c(OCCCc3onc(C)c3)c(C)c2
#
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
 W01  W01  5-{3,5-dimethyl-4-[3-(3-methylisoxazol-5-yl)propoxy]phenyl}-2-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_W01
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
 W01  O1    O  O     0  -0.350  -0.9449   0.3340  -5.8625
 W01  N2    N  N     0  -0.188  -0.6214   0.5926  -7.1655
 W01  C3    C  CR5   0   0.255   0.4587  -0.0890  -7.4175
 W01  CM3   C  CH3   0  -0.734   1.1060  -0.0481  -8.7549
 W01  C4    C  CR15  0  -0.529   0.8726  -0.8180  -6.2708
 W01  C5    C  CR5   0   0.470  -0.0518  -0.5082  -5.3327
 W01  C1C   C  CH2   0  -0.545  -0.2206  -0.9015  -3.9120
 W01  C2C   C  CH2   0  -0.472  -0.0965   0.2799  -2.9467
 W01  C3C   C  CH2   0  -0.152  -0.1847  -0.1952  -1.5122
 W01  O1B   O  O2    0  -0.491  -0.0753   0.9399  -0.6588
 W01  C1B   C  CR6   0   0.280  -0.0120   0.6582   0.6736
 W01  C2B   C  CR6   0   0.048   1.2391   0.4715   1.2653
 W01  CM2   C  CH3   0  -0.720   2.4964   0.5732   0.4522
 W01  C3B   C  CR16  0  -0.361   1.2919   0.2222   2.6304
 W01  C4B   C  CR6   0   0.061   0.1305   0.1559   3.3939
 W01  C5B   C  CR16  0  -0.364  -1.1023   0.3564   2.7797
 W01  C6B   C  CR6   0   0.044  -1.1932   0.6081   1.4173
 W01  CM6   C  CH3   0  -0.718  -2.5235   0.8578   0.7696
 W01  C2A   C  CR5   0   0.368   0.2095  -0.1030   4.8274
 W01  N1A   N  N     0  -0.347   1.3545  -0.2883   5.5070
 W01  N3A   N  N     0  -0.281  -0.8348  -0.1824   5.6326
 W01  N4A   N  NR5   0  -0.079  -0.2760  -0.4158   6.7910
 W01  CM4   C  CH3   0  -0.501  -1.0310  -0.5889   8.0113
 W01  N5A   N  N     0  -0.061   1.0208  -0.4837   6.7404
 W01  HM31  H  HCH3  0   0.258   2.1326   0.3084  -8.6705
 W01  HM32  H  HCH3  0   0.259   1.1440  -1.0456  -9.1929
 W01  HM33  H  HCH3  0   0.256   0.5676   0.6086  -9.4351
 W01  H4    H  HCR5  0   0.274   1.7263  -1.4669  -6.1713
 W01  H1C1  H  HCH2  0   0.270   0.5393  -1.6513  -3.6861
 W01  H1C2  H  HCH2  0   0.271  -1.1914  -1.3882  -3.7802
 W01  H2C1  H  HCH2  0   0.248  -0.8878   1.0077  -3.1386
 W01  H2C2  H  HCH2  0   0.247   0.8592   0.7852  -3.1054
 W01  H3C1  H  HCH2  0   0.223   0.6170  -0.9125  -1.3027
 W01  H3C2  H  HCH2  0   0.225  -1.1355  -0.7122  -1.3386
 W01  HM21  H  HCH3  0   0.246   2.5783  -0.2324  -0.2802
 W01  HM22  H  HCH3  0   0.249   2.5394   1.5121  -0.0998
 W01  HM23  H  HCH3  0   0.250   3.3750   0.5205   1.0931
 W01  H3B   H  HCR6  0   0.253   2.2559   0.0778   3.1023
 W01  H5B   H  HCR6  0   0.254  -2.0101   0.3195   3.3695
 W01  HM61  H  HCH3  0   0.246  -2.7650   0.1004   0.0224
 W01  HM62  H  HCH3  0   0.249  -3.3198   0.8490   1.5117
 W01  HM63  H  HCH3  0   0.249  -2.5459   1.8236   0.2640
 W01  HM41  H  HCH3  0   0.280  -1.6440   0.2910   8.1861
 W01  HM42  H  HCH3  0   0.280  -1.6644  -1.4679   7.9272
 W01  HM43  H  HCH3  0   0.279  -0.3295  -0.7172   8.8282

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
 W01  O1   N2    aromatic  1.367  0.020  1.367
 W01  O1   C5    aromatic  1.337  0.020  1.337
 W01  N2   C3    aromatic  1.302  0.020  1.302
 W01  C3   CM3   single    1.486  0.020  1.486
 W01  C3   C4    aromatic  1.420  0.020  1.420
 W01  CM3  HM31  single    0.970  0.020  1.090
 W01  CM3  HM32  single    0.970  0.020  1.090
 W01  CM3  HM33  single    0.970  0.020  1.090
 W01  C4   C5    aromatic  1.353  0.020  1.353
 W01  C4   H4    single    0.930  0.020  1.080
 W01  C5   C1C   single    1.484  0.020  1.484
 W01  C1C  C2C   single    1.531  0.020  1.531
 W01  C1C  H1C1  single    0.970  0.020  1.090
 W01  C1C  H1C2  single    0.970  0.020  1.090
 W01  C2C  C3C   single    1.514  0.020  1.514
 W01  C2C  H2C1  single    0.970  0.020  1.090
 W01  C2C  H2C2  single    0.970  0.020  1.090
 W01  C3C  O1B   single    1.424  0.020  1.424
 W01  C3C  H3C1  single    0.970  0.020  1.090
 W01  C3C  H3C2  single    0.970  0.020  1.090
 W01  O1B  C1B   single    1.363  0.020  1.363
 W01  C1B  C2B   aromatic  1.397  0.020  1.397
 W01  C1B  C6B   aromatic  1.397  0.020  1.397
 W01  C2B  CM2   single    1.501  0.020  1.501
 W01  C2B  C3B   aromatic  1.389  0.020  1.389
 W01  CM2  HM21  single    0.970  0.020  1.090
 W01  CM2  HM22  single    0.970  0.020  1.090
 W01  CM2  HM23  single    0.970  0.020  1.090
 W01  C3B  C4B   aromatic  1.391  0.020  1.391
 W01  C3B  H3B   single    0.930  0.020  1.080
 W01  C4B  C5B   aromatic  1.392  0.020  1.392
 W01  C4B  C2A   single    1.459  0.020  1.459
 W01  C5B  C6B   aromatic  1.388  0.020  1.388
 W01  C5B  H5B   single    0.930  0.020  1.080
 W01  C6B  CM6   single    1.501  0.020  1.501
 W01  CM6  HM61  single    0.970  0.020  1.090
 W01  CM6  HM62  single    0.970  0.020  1.090
 W01  CM6  HM63  single    0.970  0.020  1.090
 W01  C2A  N1A   aromatic  1.344  0.020  1.344
 W01  C2A  N3A   aromatic  1.321  0.020  1.321
 W01  N1A  N5A   aromatic  1.293  0.020  1.293
 W01  N3A  N4A   aromatic  1.307  0.020  1.307
 W01  N4A  CM4   single    1.445  0.020  1.445
 W01  N4A  N5A   aromatic  1.300  0.020  1.300
 W01  CM4  HM41  single    0.970  0.020  1.090
 W01  CM4  HM42  single    0.970  0.020  1.090
 W01  CM4  HM43  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
 W01  C5    O1   N2    109.80  3.000
 W01  C3    N2   O1    106.36  3.000
 W01  C4    C3   CM3   127.84  3.000
 W01  C4    C3   N2    110.75  3.000
 W01  CM3   C3   N2    121.41  3.000
 W01  HM33  CM3  HM32  108.56  3.000
 W01  HM33  CM3  HM31  108.49  3.000
 W01  HM32  CM3  HM31  107.31  3.000
 W01  HM33  CM3  C3    111.32  3.000
 W01  HM32  CM3  C3    110.58  3.000
 W01  HM31  CM3  C3    110.46  3.000
 W01  H4    C4   C5    127.99  3.000
 W01  H4    C4   C3    127.94  3.000
 W01  C5    C4   C3    104.07  3.000
 W01  C1C   C5   C4    132.92  3.000
 W01  C1C   C5   O1    118.06  3.000
 W01  C4    C5   O1    109.02  3.000
 W01  H1C2  C1C  H1C1  106.70  3.000
 W01  H1C2  C1C  C2C   109.84  3.000
 W01  H1C1  C1C  C2C   110.08  3.000
 W01  H1C2  C1C  C5    109.53  3.000
 W01  H1C1  C1C  C5    107.52  3.000
 W01  C2C   C1C  C5    112.96  3.000
 W01  H2C2  C2C  H2C1  107.46  3.000
 W01  H2C2  C2C  C3C   109.49  3.000
 W01  H2C1  C2C  C3C   109.48  3.000
 W01  H2C2  C2C  C1C   109.65  3.000
 W01  H2C1  C2C  C1C   110.17  3.000
 W01  C3C   C2C  C1C   110.53  3.000
 W01  H3C2  C3C  H3C1  107.20  3.000
 W01  H3C2  C3C  O1B   110.34  3.000
 W01  H3C1  C3C  O1B   110.54  3.000
 W01  H3C2  C3C  C2C   110.40  3.000
 W01  H3C1  C3C  C2C   110.12  3.000
 W01  O1B   C3C  C2C   108.25  3.000
 W01  C1B   O1B  C3C   115.11  3.000
 W01  C6B   C1B  C2B   121.82  3.000
 W01  C6B   C1B  O1B   119.25  3.000
 W01  C2B   C1B  O1B   118.90  3.000
 W01  C3B   C2B  CM2   120.86  3.000
 W01  C3B   C2B  C1B   118.33  3.000
 W01  CM2   C2B  C1B   120.79  3.000
 W01  HM23  CM2  HM22  107.94  3.000
 W01  HM23  CM2  HM21  107.37  3.000
 W01  HM22  CM2  HM21  107.03  3.000
 W01  HM23  CM2  C2B   110.72  3.000
 W01  HM22  CM2  C2B   111.46  3.000
 W01  HM21  CM2  C2B   112.10  3.000
 W01  H3B   C3B  C4B   119.84  3.000
 W01  H3B   C3B  C2B   119.08  3.000
 W01  C4B   C3B  C2B   121.08  3.000
 W01  C2A   C4B  C5B   120.47  3.000
 W01  C2A   C4B  C3B   120.16  3.000
 W01  C5B   C4B  C3B   119.36  3.000
 W01  H5B   C5B  C6B   119.05  3.000
 W01  H5B   C5B  C4B   119.81  3.000
 W01  C6B   C5B  C4B   121.13  3.000
 W01  CM6   C6B  C5B   120.78  3.000
 W01  CM6   C6B  C1B   120.92  3.000
 W01  C5B   C6B  C1B   118.27  3.000
 W01  HM63  CM6  HM62  107.95  3.000
 W01  HM63  CM6  HM61  107.03  3.000
 W01  HM62  CM6  HM61  107.42  3.000
 W01  HM63  CM6  C6B   111.45  3.000
 W01  HM62  CM6  C6B   110.66  3.000
 W01  HM61  CM6  C6B   112.11  3.000
 W01  N3A   C2A  N1A   110.91  3.000
 W01  N3A   C2A  C4B   124.53  3.000
 W01  N1A   C2A  C4B   124.57  3.000
 W01  N5A   N1A  C2A   106.46  3.000
 W01  N4A   N3A  C2A   102.30  3.000
 W01  N5A   N4A  CM4   123.22  3.000
 W01  N5A   N4A  N3A   113.67  3.000
 W01  CM4   N4A  N3A   123.11  3.000
 W01  HM43  CM4  HM42  109.86  3.000
 W01  HM43  CM4  HM41  109.85  3.000
 W01  HM42  CM4  HM41  109.80  3.000
 W01  HM43  CM4  N4A   108.20  3.000
 W01  HM42  CM4  N4A   109.64  3.000
 W01  HM41  CM4  N4A   109.48  3.000
 W01  N4A   N5A  N1A   106.67  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
 W01  CONST_01  C4    C3   N2   O1      0.00   0.0  0
 W01  CONST_02  C3    C4   C5   O1      0.00   0.0  0
 W01  CONST_03  C4    C5   O1   N2      0.00   0.0  0
 W01  CONST_04  C5    C4   C3   N2      0.00   0.0  0
 W01  CONST_05  C5    O1   N2   C3      0.00   0.0  0
 W01  CONST_06  C4B   C3B  C2B  C1B     0.00   0.0  0
 W01  CONST_07  C4B   C5B  C6B  C1B     0.00   0.0  0
 W01  CONST_08  C5B   C6B  C1B  C2B     0.00   0.0  0
 W01  CONST_09  C5B   C4B  C3B  C2B     0.00   0.0  0
 W01  CONST_10  C2A   C4B  C3B  C2B   180.00   0.0  0
 W01  CONST_11  C6B   C1B  C2B  C3B     0.00   0.0  0
 W01  CONST_12  C6B   C5B  C4B  C3B     0.00   0.0  0
 W01  CONST_13  N1A   C2A  C4B  C3B     0.00   0.0  0
 W01  CONST_14  N3A   C2A  C4B  C3B   180.00   0.0  0
 W01  CONST_15  N5A   N1A  C2A  C4B   180.00   0.0  0
 W01  CONST_16  N4A   N3A  C2A  C4B   180.00   0.0  0
 W01  CONST_17  N1A   C2A  C4B  C5B   180.00   0.0  0
 W01  CONST_18  N3A   C2A  C4B  C5B     0.00   0.0  0
 W01  CONST_19  C2A   C4B  C5B  C6B   180.00   0.0  0
 W01  CONST_20  N4A   N5A  N1A  C2A     0.00   0.0  0
 W01  CONST_21  N5A   N4A  N3A  C2A     0.00   0.0  0
 W01  CONST_22  N4A   N3A  C2A  N1A     0.00   0.0  0
 W01  CONST_23  N3A   N4A  N5A  N1A     0.00   0.0  0
 W01  CONST_24  N5A   N1A  C2A  N3A     0.00   0.0  0
 W01  CONST_25  CM3   C3   N2   O1    180.00   0.0  0
 W01  CONST_26  C1C   C5   O1   N2    180.00   0.0  0
 W01  CONST_27  C1C   C5   C4   C3    180.00   0.0  0
 W01  CONST_28  C5    C4   C3   CM3   180.00   0.0  0
 W01  CONST_29  C3B   C2B  C1B  O1B   180.00   0.0  0
 W01  CONST_30  C5B   C6B  C1B  O1B   180.00   0.0  0
 W01  CONST_31  CM6   C6B  C1B  C2B   180.00   0.0  0
 W01  CONST_32  C6B   C1B  C2B  CM2   180.00   0.0  0
 W01  CONST_33  C4B   C3B  C2B  CM2   180.00   0.0  0
 W01  CONST_34  CM6   C6B  C5B  C4B   180.00   0.0  0
 W01  CONST_35  CM4   N4A  N3A  C2A   180.00   0.0  0
 W01  CONST_36  CM4   N4A  N5A  N1A   180.00   0.0  0
 W01  CONST_37  H4    C4   C5   O1    180.00   0.0  0
 W01  CONST_38  H3B   C3B  C2B  C1B   180.00   0.0  0
 W01  CONST_39  H5B   C5B  C6B  C1B   180.00   0.0  0
 W01  Var_01    C2C   C1C  C5   O1    -63.27  30.0  2
 W01  Var_02    C2B   C1B  O1B  C3C    90.80  30.0  2
 W01  Var_03    HM31  CM3  C3   N2    121.10  30.0  2
 W01  Var_04    HM21  CM2  C2B  C1B   -67.00  30.0  2
 W01  Var_05    HM61  CM6  C6B  C1B    64.19  30.0  2
 W01  Var_06    HM41  CM4  N4A  N3A   -57.41  30.0  2
 W01  Var_07    C3C   C2C  C1C  C5   -176.21  30.0  3
 W01  Var_08    H3C1  C3C  O1B  C1B   -53.45  30.0  2
 W01  Var_09    O1B   C3C  C2C  C1C  -179.52  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
 W01  plan-1  O1   0.020
 W01  plan-1  N2   0.020
 W01  plan-1  C3   0.020
 W01  plan-1  CM3  0.020
 W01  plan-1  C4   0.020
 W01  plan-1  C5   0.020
 W01  plan-1  C1C  0.020
 W01  plan-1  H4   0.020
 W01  plan-2  C4B  0.020
 W01  plan-2  C2A  0.020
 W01  plan-2  N1A  0.020
 W01  plan-2  N3A  0.020
 W01  plan-2  N4A  0.020
 W01  plan-2  CM4  0.020
 W01  plan-2  N5A  0.020
 W01  plan-3  O1B  0.020
 W01  plan-3  C1B  0.020
 W01  plan-3  C2B  0.020
 W01  plan-3  CM2  0.020
 W01  plan-3  C3B  0.020
 W01  plan-3  C4B  0.020
 W01  plan-3  C5B  0.020
 W01  plan-3  C6B  0.020
 W01  plan-3  CM6  0.020
 W01  plan-3  C2A  0.020
 W01  plan-3  H3B  0.020
 W01  plan-3  H5B  0.020

