# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Mar 13 09:36:20 2020
#   Inital geometry file: a 39 line input string
#   Ligand name: (methoxymethyl)cyclopropane
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COCC1CC1
#
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
 09U  09U  (methoxymethyl)cyclopropane  ligand  16  6  .  2022-09-22  2023-02-02
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

data_comp_09U
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
 09U  C1   C  CH2   0  -0.130  -0.3820   0.5547   0.1766
 09U  C2   C  CH1   0  -0.286   0.9206   0.1792  -0.4597
 09U  C3   C  CH2   0  -0.494   2.1967   0.5549   0.2288
 09U  C4   C  CH2   0  -0.483   1.7733  -0.8808   0.1658
 09U  C5   C  CH3   0  -0.396  -2.6319  -0.0624   0.3302
 09U  O1   O  O2    0  -0.486  -1.3699  -0.3761  -0.1977
 09U  H1   H  HCH2  0   0.192  -0.2671   0.5806   1.2713
 09U  H2   H  HCH2  0   0.203  -0.6737   1.5693  -0.1329
 09U  H3   H  HCH1  0   0.256   0.9304   0.2299  -1.5440
 09U  H4   H  HCH2  0   0.252   3.0306   0.8738  -0.3830
 09U  H5   H  HCH2  0   0.245   2.1298   1.0631   1.1836
 09U  H6   H  HCH2  0   0.244   1.4183  -1.3463   1.0777
 09U  H7   H  HCH2  0   0.250   2.3205  -1.5480  -0.4876
 09U  H8   H  HCH3  0   0.201  -2.6302  -0.0503   1.4272
 09U  H9   H  HCH3  0   0.201  -2.9932   0.9151  -0.0126
 09U  H10  H  HCH3  0   0.232  -3.3375  -0.8237  -0.0020

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
 09U  C4  C2   single  1.497  0.020  1.497
 09U  C4  C3   single  1.498  0.020  1.498
 09U  C2  C3   single  1.498  0.020  1.498
 09U  C2  C1   single  1.498  0.020  1.498
 09U  C1  O1   single  1.408  0.020  1.408
 09U  O1  C5   single  1.403  0.020  1.403
 09U  C1  H1   single  0.970  0.020  1.090
 09U  C1  H2   single  0.970  0.020  1.090
 09U  C2  H3   single  0.970  0.020  1.090
 09U  C3  H4   single  0.970  0.020  1.090
 09U  C3  H5   single  0.970  0.020  1.090
 09U  C4  H6   single  0.970  0.020  1.090
 09U  C4  H7   single  0.970  0.020  1.090
 09U  C5  H8   single  0.970  0.020  1.090
 09U  C5  H9   single  0.970  0.020  1.090
 09U  C5  H10  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
 09U  H2   C1  H1  106.59  3.000
 09U  H2   C1  O1  110.42  3.000
 09U  H1   C1  O1  110.68  3.000
 09U  H2   C1  C2  110.02  3.000
 09U  H1   C1  C2  109.73  3.000
 09U  O1   C1  C2  109.37  3.000
 09U  H3   C2  C4  116.44  3.000
 09U  H3   C2  C3  116.08  3.000
 09U  C4   C2  C3   60.02  3.000
 09U  H3   C2  C1  114.87  3.000
 09U  C3   C2  C1  118.87  3.000
 09U  C4   C2  C1  119.69  3.000
 09U  H5   C3  H4  114.05  3.000
 09U  H5   C3  C4  117.97  3.000
 09U  H4   C3  C4  118.45  3.000
 09U  H5   C3  C2  118.03  3.000
 09U  H4   C3  C2  118.07  3.000
 09U  C4   C3  C2   59.97  3.000
 09U  H7   C4  H6  114.13  3.000
 09U  H7   C4  C3  118.25  3.000
 09U  H6   C4  C3  117.96  3.000
 09U  H7   C4  C2  118.17  3.000
 09U  H6   C4  C2  117.97  3.000
 09U  C3   C4  C2   60.01  3.000
 09U  H10  C5  H9  108.30  3.000
 09U  H10  C5  H8  108.26  3.000
 09U  H9   C5  H8  107.65  3.000
 09U  H10  C5  O1  108.15  3.000
 09U  H9   C5  O1  112.20  3.000
 09U  H8   C5  O1  112.16  3.000
 09U  C5   O1  C1  112.53  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
 09U  Var_01  C3  C4  C2  C1  -108.22  30.0  1
 09U  Var_02  H4  C3  C4  C2  -107.75  30.0  1
 09U  Var_03  O1  C1  C2  C3  -151.45  30.0  3
 09U  Var_04  H8  C5  O1  C1   -60.70  30.0  3

loop_
_chem_comp_chir.comp_id
_chem_comp_chir.id
_chem_comp_chir.atom_id_centre
_chem_comp_chir.atom_id_1
_chem_comp_chir.atom_id_2
_chem_comp_chir.atom_id_3
_chem_comp_chir.volume_sign
 09U  chir_01  C2  C4  C3  C1  both

