# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Mar 24 09:11:00 2022
#   Inital geometry file: a 122 line input string
#   Ligand name: 5-{7-[4-(4,5-dihydro-1,3-oxazol-2-yl)phenoxy]heptyl}-3-methylisoxazole
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Cc1cc(CCCCCCCOc2ccc(cc2)C3=NCCO3)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
 W71  W71  5-{7-[4-(4,5-dihydro-1,3-oxazol-2-yl)phenoxy]heptyl}-3-methylisoxazole  ligand  51  25  .  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_W71
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
 W71  O1    O  O     0  -0.351  -0.3451   1.0190    8.0856
 W71  N2    N  N     0  -0.190  -0.8818   0.7871    9.3215
 W71  C3    C  CR5   0   0.255  -0.4908  -0.4041    9.6729
 W71  C31   C  CH3   0  -0.734  -0.8907  -0.9942   10.9778
 W71  C4    C  CR15  0  -0.532   0.3203  -0.9858    8.6629
 W71  C5    C  CR5   0   0.467   0.3721  -0.0403    7.6952
 W71  C1C   C  CH2   0  -0.535   1.0162   0.0095    6.3594
 W71  C2C   C  CH2   0  -0.424   0.0097   0.0272    5.2057
 W71  C3C   C  CH2   0  -0.420   0.6989   0.0234    3.8476
 W71  C4C   C  CH2   0  -0.415  -0.2883   0.0479    2.6881
 W71  C5C   C  CH2   0  -0.427   0.3921   0.0150    1.3251
 W71  C6C   C  CH2   0  -0.456  -0.6062   0.0591    0.1742
 W71  C7C   C  CH2   0  -0.174   0.0873  -0.0242   -1.1687
 W71  O1B   O  O2    0  -0.470  -0.9051   0.0552   -2.1846
 W71  C1B   C  CR6   0   0.395  -0.5344   0.0391   -3.4719
 W71  C2B   C  CR16  0  -0.337  -1.5579   0.1801   -4.4130
 W71  C3B   C  CR16  0  -0.262  -1.2715   0.1774   -5.7631
 W71  C4B   C  CR6   0  -0.028   0.0429   0.0323   -6.2131
 W71  C5B   C  CR16  0  -0.258   1.0562  -0.1095   -5.2693
 W71  C6B   C  CR16  0  -0.368   0.7822  -0.1076   -3.9121
 W71  C2A   C  CR5   0   0.483   0.3714   0.0257   -7.6392
 W71  N3A   N  N     0  -0.451   1.5300  -0.1122   -8.1338
 W71  C4A   C  CH2   0  -0.366   1.3883  -0.0562   -9.5805
 W71  C5A   C  CH2   0  -0.213  -0.1201   0.1401   -9.8162
 W71  O1A   O  O     0  -0.483  -0.6615   0.1811   -8.4865
 W71  H311  H  HCH3  0   0.258  -0.0121  -1.2199   11.5823
 W71  H312  H  HCH3  0   0.255  -1.5304  -0.3150   11.5378
 W71  H313  H  HCH3  0   0.258  -1.4290  -1.9297   10.8256
 W71  H4    H  HCR5  0   0.272   0.7868  -1.9566    8.6641
 W71  H1C1  H  HCH2  0   0.262   1.6619   0.8905    6.2961
 W71  H1C2  H  HCH2  0   0.262   1.6669  -0.8622    6.2698
 W71  H2C1  H  HCH2  0   0.229  -0.6479  -0.8434    5.2864
 W71  H2C2  H  HCH2  0   0.230  -0.6313   0.9096    5.2875
 W71  H3C1  H  HCH2  0   0.217   1.3688   0.8869    3.7744
 W71  H3C2  H  HCH2  0   0.216   1.3359  -0.8641    3.7657
 W71  H4C1  H  HCH2  0   0.214  -0.9697  -0.8053    2.7736
 W71  H4C2  H  HCH2  0   0.214  -0.9135   0.9444    2.7617
 W71  H5C1  H  HCH2  0   0.219   1.0842   0.8595    1.2416
 W71  H5C2  H  HCH2  0   0.218   1.0042  -0.8901    1.2485
 W71  H6C1  H  HCH2  0   0.231  -1.3136  -0.7697    0.2702
 W71  H6C2  H  HCH2  0   0.231  -1.1876   0.9842    0.2287
 W71  H7C1  H  HCH2  0   0.225   0.8082   0.7939   -1.2806
 W71  H7C2  H  HCH2  0   0.225   0.6408  -0.9667   -1.2499
 W71  H2B   H  HCR6  0   0.267  -2.5799   0.2943   -4.0740
 W71  H3B   H  HCR6  0   0.261  -2.0862   0.2900   -6.4652
 W71  H5B   H  HCR6  0   0.261   2.0805  -0.2228   -5.5993
 W71  H6B   H  HCR6  0   0.285   1.6019  -0.2204   -3.2167
 W71  H4A1  H  HCH2  0   0.246   1.9823   0.7642   -9.9889
 W71  H4A2  H  HCH2  0   0.246   1.7606  -0.9766  -10.0351
 W71  H5A1  H  HCH2  0   0.246  -0.3624   1.0742  -10.3229
 W71  H5A2  H  HCH2  0   0.246  -0.5832  -0.6850  -10.3575

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
 W71  O1   N2    aromatic  1.367  0.020  1.367
 W71  O1   C5    aromatic  1.337  0.020  1.337
 W71  N2   C3    aromatic  1.302  0.020  1.302
 W71  C3   C31   single    1.487  0.020  1.487
 W71  C3   C4    aromatic  1.420  0.020  1.420
 W71  C31  H311  single    0.970  0.020  1.090
 W71  C31  H312  single    0.970  0.020  1.090
 W71  C31  H313  single    0.970  0.020  1.090
 W71  C4   C5    aromatic  1.354  0.020  1.354
 W71  C4   H4    single    0.930  0.020  1.080
 W71  C5   C1C   single    1.484  0.020  1.484
 W71  C1C  C2C   single    1.531  0.020  1.531
 W71  C1C  H1C1  single    0.970  0.020  1.090
 W71  C1C  H1C2  single    0.970  0.020  1.090
 W71  C2C  C3C   single    1.523  0.020  1.523
 W71  C2C  H2C1  single    0.970  0.020  1.090
 W71  C2C  H2C2  single    0.970  0.020  1.090
 W71  C3C  C4C   single    1.523  0.020  1.523
 W71  C3C  H3C1  single    0.970  0.020  1.090
 W71  C3C  H3C2  single    0.970  0.020  1.090
 W71  C4C  C5C   single    1.524  0.020  1.524
 W71  C4C  H4C1  single    0.970  0.020  1.090
 W71  C4C  H4C2  single    0.970  0.020  1.090
 W71  C5C  C6C   single    1.524  0.020  1.524
 W71  C5C  H5C1  single    0.970  0.020  1.090
 W71  C5C  H5C2  single    0.970  0.020  1.090
 W71  C6C  C7C   single    1.514  0.020  1.514
 W71  C6C  H6C1  single    0.970  0.020  1.090
 W71  C6C  H6C2  single    0.970  0.020  1.090
 W71  C7C  O1B   single    1.422  0.020  1.422
 W71  C7C  H7C1  single    0.970  0.020  1.090
 W71  C7C  H7C2  single    0.970  0.020  1.090
 W71  O1B  C1B   single    1.340  0.020  1.340
 W71  C1B  C2B   aromatic  1.398  0.020  1.398
 W71  C1B  C6B   aromatic  1.396  0.020  1.396
 W71  C2B  C3B   aromatic  1.380  0.020  1.380
 W71  C2B  H2B   single    0.930  0.020  1.080
 W71  C3B  C4B   aromatic  1.397  0.020  1.397
 W71  C3B  H3B   single    0.930  0.020  1.080
 W71  C4B  C5B   aromatic  1.392  0.020  1.392
 W71  C4B  C2A   single    1.463  0.020  1.463
 W71  C5B  C6B   aromatic  1.385  0.020  1.385
 W71  C5B  H5B   single    0.930  0.020  1.080
 W71  C6B  H6B   single    0.930  0.020  1.080
 W71  C2A  N3A   double    1.267  0.020  1.267
 W71  C2A  O1A   single    1.345  0.020  1.345
 W71  N3A  C4A   single    1.455  0.020  1.455
 W71  C4A  C5A   single    1.539  0.020  1.539
 W71  C4A  H4A1  single    0.970  0.020  1.090
 W71  C4A  H4A2  single    0.970  0.020  1.090
 W71  C5A  O1A   single    1.436  0.020  1.436
 W71  C5A  H5A1  single    0.970  0.020  1.090
 W71  C5A  H5A2  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
 W71  C5    O1   N2    109.87  3.000
 W71  C3    N2   O1    106.34  3.000
 W71  C4    C3   C31   127.97  3.000
 W71  C4    C3   N2    110.75  3.000
 W71  C31   C3   N2    121.28  3.000
 W71  H313  C31  H312  108.49  3.000
 W71  H313  C31  H311  107.32  3.000
 W71  H312  C31  H311  108.52  3.000
 W71  H313  C31  C3    110.55  3.000
 W71  H312  C31  C3    111.22  3.000
 W71  H311  C31  C3    110.61  3.000
 W71  H4    C4   C5    127.86  3.000
 W71  H4    C4   C3    128.01  3.000
 W71  C5    C4   C3    104.13  3.000
 W71  C1C   C5   C4    133.11  3.000
 W71  C1C   C5   O1    117.97  3.000
 W71  C4    C5   O1    108.91  3.000
 W71  H1C2  C1C  H1C1  106.65  3.000
 W71  H1C2  C1C  C2C   109.83  3.000
 W71  H1C1  C1C  C2C   109.57  3.000
 W71  H1C2  C1C  C5    107.81  3.000
 W71  H1C1  C1C  C5    109.59  3.000
 W71  C2C   C1C  C5    113.16  3.000
 W71  H2C2  C2C  H2C1  106.52  3.000
 W71  H2C2  C2C  C3C   109.51  3.000
 W71  H2C1  C2C  C3C   109.62  3.000
 W71  H2C2  C2C  C1C   109.77  3.000
 W71  H2C1  C2C  C1C   109.28  3.000
 W71  C3C   C2C  C1C   111.99  3.000
 W71  H3C2  C3C  H3C1  106.15  3.000
 W71  H3C2  C3C  C4C   109.45  3.000
 W71  H3C1  C3C  C4C   109.45  3.000
 W71  H3C2  C3C  C2C   109.38  3.000
 W71  H3C1  C3C  C2C   109.53  3.000
 W71  C4C   C3C  C2C   112.67  3.000
 W71  H4C2  C4C  H4C1  106.10  3.000
 W71  H4C2  C4C  C5C   109.43  3.000
 W71  H4C1  C4C  C5C   109.32  3.000
 W71  H4C2  C4C  C3C   109.39  3.000
 W71  H4C1  C4C  C3C   109.35  3.000
 W71  C5C   C4C  C3C   113.03  3.000
 W71  H5C2  C5C  H5C1  106.18  3.000
 W71  H5C2  C5C  C6C   109.70  3.000
 W71  H5C1  C5C  C6C   109.51  3.000
 W71  H5C2  C5C  C4C   109.27  3.000
 W71  H5C1  C5C  C4C   109.50  3.000
 W71  C6C   C5C  C4C   112.48  3.000
 W71  H6C2  C6C  H6C1  107.02  3.000
 W71  H6C2  C6C  C7C   109.52  3.000
 W71  H6C1  C6C  C7C   109.42  3.000
 W71  H6C2  C6C  C5C   109.57  3.000
 W71  H6C1  C6C  C5C   109.59  3.000
 W71  C7C   C6C  C5C   111.61  3.000
 W71  H7C2  C7C  H7C1  107.59  3.000
 W71  H7C2  C7C  O1B   110.33  3.000
 W71  H7C1  C7C  O1B   110.14  3.000
 W71  H7C2  C7C  C6C   110.15  3.000
 W71  H7C1  C7C  C6C   110.54  3.000
 W71  O1B   C7C  C6C   108.12  3.000
 W71  C1B   O1B  C7C   119.51  3.000
 W71  C6B   C1B  C2B   119.28  3.000
 W71  C6B   C1B  O1B   124.42  3.000
 W71  C2B   C1B  O1B   116.31  3.000
 W71  H2B   C2B  C3B   120.16  3.000
 W71  H2B   C2B  C1B   119.41  3.000
 W71  C3B   C2B  C1B   120.43  3.000
 W71  H3B   C3B  C4B   120.70  3.000
 W71  H3B   C3B  C2B   118.59  3.000
 W71  C4B   C3B  C2B   120.71  3.000
 W71  C2A   C4B  C5B   119.79  3.000
 W71  C2A   C4B  C3B   121.71  3.000
 W71  C5B   C4B  C3B   118.50  3.000
 W71  H5B   C5B  C6B   119.10  3.000
 W71  H5B   C5B  C4B   119.54  3.000
 W71  C6B   C5B  C4B   121.36  3.000
 W71  H6B   C6B  C5B   118.71  3.000
 W71  H6B   C6B  C1B   121.56  3.000
 W71  C5B   C6B  C1B   119.73  3.000
 W71  O1A   C2A  N3A   117.96  3.000
 W71  O1A   C2A  C4B   116.17  3.000
 W71  N3A   C2A  C4B   125.87  3.000
 W71  C4A   N3A  C2A   107.15  3.000
 W71  H4A2  C4A  H4A1  106.98  3.000
 W71  H4A2  C4A  C5A   112.20  3.000
 W71  H4A1  C4A  C5A   112.33  3.000
 W71  H4A2  C4A  N3A   110.39  3.000
 W71  H4A1  C4A  N3A   110.35  3.000
 W71  C5A   C4A  N3A   104.63  3.000
 W71  H5A2  C5A  H5A1  108.87  3.000
 W71  H5A2  C5A  O1A   108.73  3.000
 W71  H5A1  C5A  O1A   108.79  3.000
 W71  H5A2  C5A  C4A   113.32  3.000
 W71  H5A1  C5A  C4A   113.47  3.000
 W71  O1A   C5A  C4A   103.38  3.000
 W71  C5A   O1A  C2A   106.88  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
 W71  CONST_01  C4    C3   N2   O1      0.00   0.0  0
 W71  CONST_02  C3    C4   C5   O1      0.00   0.0  0
 W71  CONST_03  C4    C5   O1   N2      0.00   0.0  0
 W71  CONST_04  C5    C4   C3   N2      0.00   0.0  0
 W71  CONST_05  C5    O1   N2   C3      0.00   0.0  0
 W71  CONST_06  C4B   C3B  C2B  C1B     0.00   0.0  0
 W71  CONST_07  C4B   C5B  C6B  C1B     0.00   0.0  0
 W71  CONST_08  C5B   C6B  C1B  C2B     0.00   0.0  0
 W71  CONST_09  C5B   C4B  C3B  C2B     0.00   0.0  0
 W71  CONST_10  C6B   C1B  C2B  C3B     0.00   0.0  0
 W71  CONST_11  C6B   C5B  C4B  C3B     0.00   0.0  0
 W71  CONST_12  C2A   C4B  C3B  C2B   180.00   0.0  0
 W71  CONST_13  C2A   C4B  C5B  C6B   180.00   0.0  0
 W71  CONST_14  C31   C3   N2   O1    180.00   0.0  0
 W71  CONST_15  C1C   C5   O1   N2    180.00   0.0  0
 W71  CONST_16  C1C   C5   C4   C3    180.00   0.0  0
 W71  CONST_17  C5    C4   C3   C31   180.00   0.0  0
 W71  CONST_18  C3B   C2B  C1B  O1B   180.00   0.0  0
 W71  CONST_19  C5B   C6B  C1B  O1B   180.00   0.0  0
 W71  CONST_20  H4    C4   C5   O1    180.00   0.0  0
 W71  CONST_21  H3B   C3B  C2B  C1B   180.00   0.0  0
 W71  CONST_22  H5B   C5B  C6B  C1B   180.00   0.0  0
 W71  CONST_23  H6B   C6B  C1B  C2B   180.00   0.0  0
 W71  CONST_24  H2B   C2B  C3B  C4B   180.00   0.0  0
 W71  Var_01    N3A   C2A  C4B  C3B  -179.32  30.0  2
 W71  Var_02    C5A   C4A  N3A  C2A    -0.23  30.0  1
 W71  Var_03    C4A   C5A  O1A  C2A    -0.29  30.0  1
 W71  Var_04    O1A   C5A  C4A  N3A     0.31  30.0  1
 W71  Var_05    C2C   C1C  C5   O1    -66.31  30.0  2
 W71  Var_06    C2B   C1B  O1B  C7C  -177.26  30.0  2
 W71  Var_07    H311  C31  C3   N2   -119.86  30.0  2
 W71  Var_08    C3C   C2C  C1C  C5   -177.77  30.0  3
 W71  Var_09    H7C1  C7C  O1B  C1B    57.36  30.0  2
 W71  Var_10    C4C   C3C  C2C  C1C  -179.72  30.0  3
 W71  Var_11    C5C   C4C  C3C  C2C  -178.81  30.0  3
 W71  Var_12    C6C   C5C  C4C  C3C  -179.22  30.0  3
 W71  Var_13    C7C   C6C  C5C  C4C  -177.97  30.0  3
 W71  Var_14    O1B   C7C  C6C  C5C  -178.63  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
 W71  plan-1  O1   0.020
 W71  plan-1  N2   0.020
 W71  plan-1  C3   0.020
 W71  plan-1  C31  0.020
 W71  plan-1  C4   0.020
 W71  plan-1  C5   0.020
 W71  plan-1  C1C  0.020
 W71  plan-1  H4   0.020
 W71  plan-2  O1B  0.020
 W71  plan-2  C1B  0.020
 W71  plan-2  C2B  0.020
 W71  plan-2  C3B  0.020
 W71  plan-2  C4B  0.020
 W71  plan-2  C5B  0.020
 W71  plan-2  C6B  0.020
 W71  plan-2  C2A  0.020
 W71  plan-2  H2B  0.020
 W71  plan-2  H3B  0.020
 W71  plan-2  H5B  0.020
 W71  plan-2  H6B  0.020

