# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon Aug  1 03:07:04 2022
#   Inital geometry file: a 51 line input string
#   Ligand name: dihydroxy[(5-methylfuran-2-yl)methoxy]amine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Cc1oc(CON(O)O)cc1
#
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
 MWC  MWC  "dihydroxy[(5-methylfuran-2-yl)methoxy]amine"
  ligand  20  11  .  2022-08-10  2022-08-10
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_MWC
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
 MWC  C1   C  CH3   0  -0.751  6.1186  29.0911  34.6373
 MWC  C2   C  CR5   0   0.308  7.0308  26.5823  32.2532
 MWC  C4   C  CR5   0   0.346  6.8673  28.1345  33.7905
 MWC  C5   C  CR15  0  -0.372  8.1864  27.8356  33.6863
 MWC  C6   C  CR15  0  -0.351  8.2915  26.8224  32.6857
 MWC  N9   N  NT    0   0.260  6.4954  23.7618  32.5750
 MWC  O10  O  OH1   0  -0.539  6.2491  24.1285  33.8864
 MWC  O11  O  OH1   0  -0.538  5.8873  22.5362  32.4473
 MWC  O3   O  O     0  -0.426  6.1621  27.3790  32.9202
 MWC  O8   O  O2    0  -0.381  5.6906  24.6004  31.8011
 MWC  H1   H  HCH3  0   0.253  5.3878  28.5866  35.2722
 MWC  H2   H  HCH3  0   0.257  6.8116  29.6258  35.2834
 MWC  H3   H  HCH3  0   0.253  5.5810  29.8286  34.0382
 MWC  H4   H  HCR5  0   0.256  8.9856  28.2829  34.2551
 MWC  H5   H  HCR5  0   0.261  9.1871  26.3339  32.3356
 MWC  H6   H  HCH2  0   0.244  7.3236  25.2257  30.6755
 MWC  H7   H  HCH2  0   0.262  5.8214  26.1458  30.5472
 MWC  H8   H  HOH1  0   0.470  7.1151  24.4014  34.2147
 MWC  H9   H  HOH1  0   0.472  6.5439  21.9949  31.9920
 MWC  C7   C  CH2   0  -0.284  6.4872  25.6368  31.2479

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
 MWC  C7   O8   single    1.419  0.020  1.419
 MWC  C7   C2   single    1.483  0.020  1.483
 MWC  N9   O10  single    1.384  0.020  1.384
 MWC  N9   O8   single    1.396  0.020  1.396
 MWC  N9   O11  single    1.374  0.020  1.374
 MWC  C2   O3   aromatic  1.354  0.020  1.354
 MWC  C2   C6   aromatic  1.354  0.020  1.354
 MWC  O3   C4   aromatic  1.351  0.020  1.351
 MWC  C6   C5   aromatic  1.428  0.020  1.428
 MWC  C4   C5   aromatic  1.356  0.020  1.356
 MWC  C4   C1   single    1.481  0.020  1.481
 MWC  C1   H1   single    0.970  0.020  1.090
 MWC  C1   H2   single    0.970  0.020  1.090
 MWC  C1   H3   single    0.970  0.020  1.090
 MWC  C5   H4   single    0.930  0.020  1.080
 MWC  C6   H5   single    0.930  0.020  1.080
 MWC  C7   H6   single    0.970  0.020  1.090
 MWC  C7   H7   single    0.970  0.020  1.090
 MWC  O10  H8   single    0.850  0.020  0.980
 MWC  O11  H9   single    0.850  0.020  0.980

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
 MWC  H3   C1   H2   107.92  3.000
 MWC  H3   C1   H1   107.56  3.000
 MWC  H2   C1   H1   107.95  3.000
 MWC  H3   C1   C4   111.81  3.000
 MWC  H2   C1   C4   109.57  3.000
 MWC  H1   C1   C4   111.87  3.000
 MWC  O3   C2   C7   118.28  3.000
 MWC  O3   C2   C6   109.61  3.000
 MWC  C7   C2   C6   132.11  3.000
 MWC  O3   C4   C5   109.56  3.000
 MWC  C5   C4   C1   132.68  3.000
 MWC  O3   C4   C1   117.75  3.000
 MWC  H4   C5   C6   127.56  3.000
 MWC  H4   C5   C4   126.08  3.000
 MWC  C6   C5   C4   106.37  3.000
 MWC  H5   C6   C5   127.59  3.000
 MWC  H5   C6   C2   126.09  3.000
 MWC  C5   C6   C2   106.32  3.000
 MWC  O8   N9   O11  103.24  3.000
 MWC  O11  N9   O10  104.23  3.000
 MWC  O8   N9   O10  105.28  3.000
 MWC  H8   O10  N9   103.74  3.000
 MWC  H9   O11  N9   104.07  3.000
 MWC  C4   O3   C2   108.14  3.000
 MWC  N9   O8   C7   109.34  3.000
 MWC  H7   C7   H6   107.79  3.000
 MWC  H7   C7   O8   104.37  3.000
 MWC  H6   C7   O8   111.02  3.000
 MWC  H7   C7   C2   111.17  3.000
 MWC  H6   C7   C2   108.30  3.000
 MWC  O8   C7   C2   114.01  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
 MWC  CONST_01  C5   C4  O3  C2     0.00   0.0  0
 MWC  CONST_02  C4   C5  C6  C2     0.00   0.0  0
 MWC  CONST_03  C6   C2  O3  C4     0.00   0.0  0
 MWC  CONST_04  O3   C2  C6  C5     0.00   0.0  0
 MWC  CONST_05  O3   C4  C5  C6     0.00   0.0  0
 MWC  CONST_06  C2   O3  C4  C1   180.00   0.0  0
 MWC  CONST_07  C6   C5  C4  C1   180.00   0.0  0
 MWC  CONST_08  C7   C2  O3  C4   180.00   0.0  0
 MWC  CONST_09  C7   C2  C6  C5   180.00   0.0  0
 MWC  CONST_10  H4   C5  C6  C2   180.00   0.0  0
 MWC  CONST_11  H5   C6  C5  C4   180.00   0.0  0
 MWC  CONST_12  H5   C6  C2  O3   180.00   0.0  0
 MWC  CONST_13  H4   C5  C4  O3   180.00   0.0  0
 MWC  Var_01    O8   C7  C2  C6   112.06  30.0  1
 MWC  Var_02    O8   C7  C2  O3   -66.94  30.0  1
 MWC  Var_03    H1   C1  C4  C5  -120.02  30.0  2
 MWC  Var_04    H2   C1  C4  C5    -0.34  30.0  2
 MWC  Var_05    H3   C1  C4  C5   119.27  30.0  2
 MWC  Var_06    H6   C7  C2  C6   -12.06  30.0  1
 MWC  Var_07    H7   C7  C2  C6  -130.30  30.0  1
 MWC  Var_08    H6   C7  C2  O3   168.94  30.0  1
 MWC  Var_09    H7   C7  C2  O3    50.69  30.0  1
 MWC  Var_10    H1   C1  C4  O3    60.32  30.0  2
 MWC  Var_11    H2   C1  C4  O3   180.00  30.0  2
 MWC  Var_12    H3   C1  C4  O3   -60.40  30.0  2
 MWC  Var_13    N9   O8  C7  C2   -66.86  30.0  3
 MWC  Var_14    O10  N9  O8  C7   101.95  30.0  2
 MWC  Var_15    O11  N9  O8  C7  -149.02  30.0  2
 MWC  Var_16    H6   C7  O8  N9    55.79  30.0  1
 MWC  Var_17    H7   C7  O8  N9   171.66  30.0  1

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
 MWC  plan-1  C1  0.020
 MWC  plan-1  C2  0.020
 MWC  plan-1  C4  0.020
 MWC  plan-1  C5  0.020
 MWC  plan-1  C6  0.020
 MWC  plan-1  O3  0.020
 MWC  plan-1  H4  0.020
 MWC  plan-1  H5  0.020
 MWC  plan-1  C7  0.020

