# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri May  8 02:53:21 2020
#   Inital geometry file: a 109 line input string
#   Ligand name: 5-{3-[2,6-dimethyl-4-(2-methyl-1,3-oxazol-4-yl)phenoxy]propyl}-3-methylisoxazole
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Cc1occ(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
 W03  W03  5-{3-[2,6-dimethyl-4-(2-methyl-1,3-oxazol-4-yl)phenoxy]propyl}-3-methylisoxazole  ligand  46  24  .  2021-08-24  2021-08-24  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_W03
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
 W03  O1    O  O     0  -0.350  -1.0203  -0.0336  -5.7964
 W03  N2    N  N     0  -0.188  -0.8877   0.2936  -7.1169
 W03  C3    C  CR5   0   0.256   0.3518   0.0501  -7.4324
 W03  CM3   C  CH3   0  -0.735   0.8589   0.2894  -8.8093
 W03  C4    C  CR15  0  -0.529   1.0679  -0.4475  -6.3113
 W03  C5    C  CR5   0   0.469   0.1480  -0.4759  -5.3194
 W03  C1C   C  CH2   0  -0.545   0.2102  -0.8704  -3.8903
 W03  C2C   C  CH2   0  -0.472  -0.0119   0.3063  -2.9363
 W03  C3C   C  CH2   0  -0.153   0.0796  -0.1570  -1.4982
 W03  O1B   O  O2    0  -0.491  -0.1474   0.9627  -0.6478
 W03  C1B   C  CR6   0   0.264  -0.1617   0.6684   0.6859
 W03  C2B   C  CR6   0   0.044   1.0229   0.7561   1.4168
 W03  CM2   C  CH3   0  -0.719   2.3036   1.1868   0.7639
 W03  C3B   C  CR16  0  -0.378   0.9828   0.4703   2.7769
 W03  C4B   C  CR6   0   0.067  -0.2022   0.1047   3.4087
 W03  C5B   C  CR16  0  -0.413  -1.3714   0.0414   2.6524
 W03  C6B   C  CR6   0   0.049  -1.3712   0.3188   1.2922
 W03  CM6   C  CH3   0  -0.718  -2.6441   0.2743   0.4976
 W03  C2A   C  CR5   0   0.146  -0.2115  -0.1932   4.8389
 W03  C1A   C  CR15  0  -0.073  -1.2483  -0.4818   5.6593
 W03  N3A   N  N     0  -0.453   0.9486  -0.2174   5.5928
 W03  C4A   C  CR5   0   0.478   0.5783  -0.5107   6.7900
 W03  CM4   C  CH3   0  -0.754   1.4141  -0.6747   7.9995
 W03  O5A   O  O     0  -0.402  -0.7469  -0.6849   6.9019
 W03  HM33  H  HCH3  0   0.258   1.6972   0.9856  -8.7933
 W03  HM32  H  HCH3  0   0.259   1.2161  -0.6400  -9.2529
 W03  HM31  H  HCH3  0   0.256   0.0802   0.6995  -9.4494
 W03  H4    H  HCR5  0   0.274   2.1042  -0.7357  -6.2609
 W03  H1C2  H  HCH2  0   0.271   1.1890  -1.3176  -3.7104
 W03  H1C1  H  HCH2  0   0.270  -0.5331  -1.6493  -3.6960
 W03  H2C2  H  HCH2  0   0.247  -0.9937   0.7513  -3.1119
 W03  H2C1  H  HCH2  0   0.248   0.7377   1.0786  -3.1245
 W03  H3C2  H  HCH2  0   0.223   1.0660  -0.5925  -1.2997
 W03  H3C1  H  HCH2  0   0.222  -0.6636  -0.9398  -1.3073
 W03  HM23  H  HCH3  0   0.244   2.6066   0.5157  -0.0407
 W03  HM22  H  HCH3  0   0.248   2.2149   2.1832   0.3289
 W03  HM21  H  HCH3  0   0.247   3.1146   1.2115   1.4899
 W03  H3B   H  HCR6  0   0.247   1.8955   0.5351   3.3563
 W03  H5B   H  HCR6  0   0.241  -2.3087  -0.2343   3.1224
 W03  HM63  H  HCH3  0   0.244  -2.6159  -0.4886  -0.2820
 W03  HM62  H  HCH3  0   0.247  -3.4936   0.0510   1.1412
 W03  HM61  H  HCH3  0   0.248  -2.8401   1.2275   0.0051
 W03  H1A   H  HCR5  0   0.297  -2.3146  -0.5686   5.5338
 W03  HM43  H  HCH3  0   0.270   1.1067   0.0125   8.7883
 W03  HM42  H  HCH3  0   0.270   1.3389  -1.6882   8.3955
 W03  HM41  H  HCH3  0   0.268   2.4534  -0.4774   7.7516

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
 W03  O1   N2    aromatic  1.367  0.020  1.367
 W03  O1   C5    aromatic  1.337  0.020  1.337
 W03  N2   C3    aromatic  1.302  0.020  1.302
 W03  C3   CM3   single    1.487  0.020  1.487
 W03  C3   C4    aromatic  1.420  0.020  1.420
 W03  CM3  HM33  single    0.970  0.020  1.090
 W03  CM3  HM32  single    0.970  0.020  1.090
 W03  CM3  HM31  single    0.970  0.020  1.090
 W03  C4   C5    aromatic  1.353  0.020  1.353
 W03  C4   H4    single    0.930  0.020  1.080
 W03  C5   C1C   single    1.484  0.020  1.484
 W03  C1C  C2C   single    1.531  0.020  1.531
 W03  C1C  H1C2  single    0.970  0.020  1.090
 W03  C1C  H1C1  single    0.970  0.020  1.090
 W03  C2C  C3C   single    1.514  0.020  1.514
 W03  C2C  H2C2  single    0.970  0.020  1.090
 W03  C2C  H2C1  single    0.970  0.020  1.090
 W03  C3C  O1B   single    1.424  0.020  1.424
 W03  C3C  H3C2  single    0.970  0.020  1.090
 W03  C3C  H3C1  single    0.970  0.020  1.090
 W03  O1B  C1B   single    1.366  0.020  1.366
 W03  C1B  C2B   aromatic  1.395  0.020  1.395
 W03  C1B  C6B   aromatic  1.397  0.020  1.397
 W03  C2B  CM2   single    1.501  0.020  1.501
 W03  C2B  C3B   aromatic  1.390  0.020  1.390
 W03  CM2  HM23  single    0.970  0.020  1.090
 W03  CM2  HM22  single    0.970  0.020  1.090
 W03  CM2  HM21  single    0.970  0.020  1.090
 W03  C3B  C4B   aromatic  1.392  0.020  1.392
 W03  C3B  H3B   single    0.930  0.020  1.080
 W03  C4B  C5B   aromatic  1.394  0.020  1.394
 W03  C4B  C2A   single    1.461  0.020  1.461
 W03  C5B  C6B   aromatic  1.388  0.020  1.388
 W03  C5B  H5B   single    0.930  0.020  1.080
 W03  C6B  CM6   single    1.501  0.020  1.501
 W03  CM6  HM63  single    0.970  0.020  1.090
 W03  CM6  HM62  single    0.970  0.020  1.090
 W03  CM6  HM61  single    0.970  0.020  1.090
 W03  C2A  C1A   aromatic  1.353  0.020  1.353
 W03  C2A  N3A   aromatic  1.384  0.020  1.384
 W03  C1A  O5A   aromatic  1.355  0.020  1.355
 W03  C1A  H1A   single    0.930  0.020  1.080
 W03  N3A  C4A   aromatic  1.287  0.020  1.287
 W03  C4A  CM4   single    1.479  0.020  1.479
 W03  C4A  O5A   aromatic  1.341  0.020  1.341
 W03  CM4  HM43  single    0.970  0.020  1.090
 W03  CM4  HM42  single    0.970  0.020  1.090
 W03  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
 W03  C5    O1   N2    109.82  3.000
 W03  C3    N2   O1    106.36  3.000
 W03  C4    C3   CM3   127.98  3.000
 W03  C4    C3   N2    110.75  3.000
 W03  CM3   C3   N2    121.27  3.000
 W03  HM31  CM3  HM32  108.45  3.000
 W03  HM31  CM3  HM33  108.56  3.000
 W03  HM32  CM3  HM33  107.37  3.000
 W03  HM31  CM3  C3    111.18  3.000
 W03  HM32  CM3  C3    110.57  3.000
 W03  HM33  CM3  C3    110.58  3.000
 W03  H4    C4   C5    127.90  3.000
 W03  H4    C4   C3    128.03  3.000
 W03  C5    C4   C3    104.07  3.000
 W03  C1C   C5   C4    133.08  3.000
 W03  C1C   C5   O1    117.92  3.000
 W03  C4    C5   O1    108.99  3.000
 W03  H1C1  C1C  H1C2  106.77  3.000
 W03  H1C1  C1C  C2C   109.75  3.000
 W03  H1C2  C1C  C2C   110.02  3.000
 W03  H1C1  C1C  C5    109.38  3.000
 W03  H1C2  C1C  C5    107.78  3.000
 W03  C2C   C1C  C5    112.93  3.000
 W03  H2C1  C2C  H2C2  107.52  3.000
 W03  H2C1  C2C  C3C   109.79  3.000
 W03  H2C2  C2C  C3C   109.38  3.000
 W03  H2C1  C2C  C1C   109.66  3.000
 W03  H2C2  C2C  C1C   110.08  3.000
 W03  C3C   C2C  C1C   110.36  3.000
 W03  H3C1  C3C  H3C2  107.15  3.000
 W03  H3C1  C3C  O1B   110.45  3.000
 W03  H3C2  C3C  O1B   110.34  3.000
 W03  H3C1  C3C  C2C   110.06  3.000
 W03  H3C2  C3C  C2C   110.36  3.000
 W03  O1B   C3C  C2C   108.48  3.000
 W03  C1B   O1B  C3C   114.54  3.000
 W03  C6B   C1B  C2B   121.57  3.000
 W03  C6B   C1B  O1B   119.11  3.000
 W03  C2B   C1B  O1B   119.30  3.000
 W03  C3B   C2B  CM2   120.61  3.000
 W03  C3B   C2B  C1B   118.38  3.000
 W03  CM2   C2B  C1B   120.99  3.000
 W03  HM21  CM2  HM22  107.80  3.000
 W03  HM21  CM2  HM23  107.40  3.000
 W03  HM22  CM2  HM23  106.89  3.000
 W03  HM21  CM2  C2B   110.62  3.000
 W03  HM22  CM2  C2B   111.49  3.000
 W03  HM23  CM2  C2B   112.42  3.000
 W03  H3B   C3B  C4B   119.37  3.000
 W03  H3B   C3B  C2B   119.13  3.000
 W03  C4B   C3B  C2B   121.50  3.000
 W03  C2A   C4B  C5B   121.11  3.000
 W03  C2A   C4B  C3B   120.22  3.000
 W03  C5B   C4B  C3B   118.67  3.000
 W03  H5B   C5B  C6B   118.41  3.000
 W03  H5B   C5B  C4B   120.09  3.000
 W03  C6B   C5B  C4B   121.50  3.000
 W03  CM6   C6B  C5B   120.84  3.000
 W03  CM6   C6B  C1B   120.78  3.000
 W03  C5B   C6B  C1B   118.37  3.000
 W03  HM61  CM6  HM62  107.81  3.000
 W03  HM61  CM6  HM63  107.04  3.000
 W03  HM62  CM6  HM63  107.40  3.000
 W03  HM61  CM6  C6B   111.43  3.000
 W03  HM62  CM6  C6B   110.78  3.000
 W03  HM63  CM6  C6B   112.15  3.000
 W03  N3A   C2A  C1A   107.96  3.000
 W03  N3A   C2A  C4B   122.11  3.000
 W03  C1A   C2A  C4B   129.93  3.000
 W03  H1A   C1A  O5A   117.45  3.000
 W03  H1A   C1A  C2A   134.83  3.000
 W03  O5A   C1A  C2A   107.72  3.000
 W03  C4A   N3A  C2A   105.64  3.000
 W03  O5A   C4A  CM4   118.40  3.000
 W03  O5A   C4A  N3A   113.05  3.000
 W03  CM4   C4A  N3A   128.55  3.000
 W03  HM41  CM4  HM42  108.51  3.000
 W03  HM41  CM4  HM43  108.68  3.000
 W03  HM42  CM4  HM43  107.67  3.000
 W03  HM41  CM4  C4A   109.50  3.000
 W03  HM42  CM4  C4A   111.16  3.000
 W03  HM43  CM4  C4A   111.24  3.000
 W03  C4A   O5A  C1A   105.64  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
 W03  CONST_01  C4    C3   N2   O1      0.00   0.0  0
 W03  CONST_02  C3    C4   C5   O1      0.00   0.0  0
 W03  CONST_03  C4    C5   O1   N2      0.00   0.0  0
 W03  CONST_04  C5    C4   C3   N2      0.00   0.0  0
 W03  CONST_05  C5    O1   N2   C3      0.00   0.0  0
 W03  CONST_06  C4B   C3B  C2B  C1B     0.00   0.0  0
 W03  CONST_07  C4B   C5B  C6B  C1B     0.00   0.0  0
 W03  CONST_08  C5B   C6B  C1B  C2B     0.00   0.0  0
 W03  CONST_09  C5B   C4B  C3B  C2B     0.00   0.0  0
 W03  CONST_10  C2A   C4B  C3B  C2B   180.00   0.0  0
 W03  CONST_11  C6B   C1B  C2B  C3B     0.00   0.0  0
 W03  CONST_12  C6B   C5B  C4B  C3B     0.00   0.0  0
 W03  CONST_13  C1A   C2A  C4B  C3B   180.00   0.0  0
 W03  CONST_14  N3A   C2A  C4B  C3B     0.00   0.0  0
 W03  CONST_15  O5A   C1A  C2A  C4B   180.00   0.0  0
 W03  CONST_16  C4A   N3A  C2A  C4B   180.00   0.0  0
 W03  CONST_17  C1A   C2A  C4B  C5B     0.00   0.0  0
 W03  CONST_18  N3A   C2A  C4B  C5B   180.00   0.0  0
 W03  CONST_19  C2A   C4B  C5B  C6B   180.00   0.0  0
 W03  CONST_20  C4A   O5A  C1A  C2A     0.00   0.0  0
 W03  CONST_21  O5A   C4A  N3A  C2A     0.00   0.0  0
 W03  CONST_22  C4A   N3A  C2A  C1A     0.00   0.0  0
 W03  CONST_23  N3A   C4A  O5A  C1A     0.00   0.0  0
 W03  CONST_24  O5A   C1A  C2A  N3A     0.00   0.0  0
 W03  CONST_25  CM3   C3   N2   O1    180.00   0.0  0
 W03  CONST_26  C1C   C5   O1   N2    180.00   0.0  0
 W03  CONST_27  C1C   C5   C4   C3    180.00   0.0  0
 W03  CONST_28  C5    C4   C3   CM3   180.00   0.0  0
 W03  CONST_29  C3B   C2B  C1B  O1B   180.00   0.0  0
 W03  CONST_30  C5B   C6B  C1B  O1B   180.00   0.0  0
 W03  CONST_31  CM6   C6B  C1B  C2B   180.00   0.0  0
 W03  CONST_32  C6B   C1B  C2B  CM2   180.00   0.0  0
 W03  CONST_33  C4B   C3B  C2B  CM2   180.00   0.0  0
 W03  CONST_34  CM6   C6B  C5B  C4B   180.00   0.0  0
 W03  CONST_35  CM4   C4A  N3A  C2A   180.00   0.0  0
 W03  CONST_36  CM4   C4A  O5A  C1A   180.00   0.0  0
 W03  CONST_37  H4    C4   C5   O1    180.00   0.0  0
 W03  CONST_38  H3B   C3B  C2B  C1B   180.00   0.0  0
 W03  CONST_39  H5B   C5B  C6B  C1B   180.00   0.0  0
 W03  CONST_40  H1A   C1A  C2A  C4B     0.00   0.0  0
 W03  Var_01    C2C   C1C  C5   O1    -65.22  30.0  2
 W03  Var_02    C2B   C1B  O1B  C3C    91.71  30.0  2
 W03  Var_03    HM33  CM3  C3   N2    122.23  30.0  2
 W03  Var_04    HM23  CM2  C2B  C1B   -60.87  30.0  2
 W03  Var_05    HM63  CM6  C6B  C1B    63.88  30.0  2
 W03  Var_06    HM43  CM4  C4A  N3A   121.85  30.0  2
 W03  Var_07    C3C   C2C  C1C  C5   -179.34  30.0  3
 W03  Var_08    H3C2  C3C  O1B  C1B   -62.24  30.0  1
 W03  Var_09    O1B   C3C  C2C  C1C  -179.35  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
 W03  plan-1  O1   0.020
 W03  plan-1  N2   0.020
 W03  plan-1  C3   0.020
 W03  plan-1  CM3  0.020
 W03  plan-1  C4   0.020
 W03  plan-1  C5   0.020
 W03  plan-1  C1C  0.020
 W03  plan-1  H4   0.020
 W03  plan-2  C4B  0.020
 W03  plan-2  C2A  0.020
 W03  plan-2  C1A  0.020
 W03  plan-2  N3A  0.020
 W03  plan-2  C4A  0.020
 W03  plan-2  CM4  0.020
 W03  plan-2  O5A  0.020
 W03  plan-2  H1A  0.020
 W03  plan-3  O1B  0.020
 W03  plan-3  C1B  0.020
 W03  plan-3  C2B  0.020
 W03  plan-3  CM2  0.020
 W03  plan-3  C3B  0.020
 W03  plan-3  C4B  0.020
 W03  plan-3  C5B  0.020
 W03  plan-3  C6B  0.020
 W03  plan-3  CM6  0.020
 W03  plan-3  C2A  0.020
 W03  plan-3  H3B  0.020
 W03  plan-3  H5B  0.020

