# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Apr 22 09:35:18 2020
#   Inital geometry file: a 86 line input string
#   Ligand name: 10-methylundecanoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(C)CCCCCCCCC(O)=O
#
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
 M12  M12  '10-methylundecanoic acid '  ligand  37  14  .  2021-08-14  2021-08-14  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_M12
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
 M12  C1    C  C      0   0.410  -5.7671  -0.0978   0.0139
 M12  O1    O  O      0  -0.610  -5.7680  -1.2972  -0.3275
 M12  C2    C  CH2    0  -0.581  -4.4077   0.6021   0.1892
 M12  C3    C  CH2    0  -0.401  -3.1759  -0.2647  -0.0128
 M12  C4    C  CH2    0  -0.408  -1.8728   0.5027   0.1758
 M12  C5    C  CH2    0  -0.409  -0.6328  -0.3606  -0.0189
 M12  C6    C  CH2    0  -0.410   0.6726   0.4022   0.1680
 M12  C7    C  CH2    0  -0.408   1.9099  -0.4648  -0.0274
 M12  C8    C  CH2    0  -0.420   3.2172   0.2944   0.1648
 M12  C9    C  CH2    0  -0.393   4.4449  -0.5814  -0.0561
 M12  C10   C  CH1    0  -0.231   5.7867   0.0897   0.2428
 M12  C11   C  CH3    0  -0.650   6.9231  -0.9199   0.1082
 M12  C12   C  CH3    0  -0.657   6.0416   1.3018  -0.6478
 M12  OXT   O  OC    -1  -0.635  -6.7767   0.6076   0.2278
 M12  H21C  H  HCH2   0   0.216  -4.3761   1.4532  -0.5020
 M12  H22C  H  HCH2   0   0.214  -4.3816   1.0532   1.1886
 M12  H31C  H  HCH2   0   0.199  -3.1994  -1.1083   0.6840
 M12  H32C  H  HCH2   0   0.199  -3.1923  -0.7043  -1.0146
 M12  H41C  H  HCH2   0   0.201  -1.8414   1.3448  -0.5252
 M12  H42C  H  HCH2   0   0.201  -1.8514   0.9466   1.1779
 M12  H51C  H  HCH2   0   0.203  -0.6628  -1.2021   0.6826
 M12  H52C  H  HCH2   0   0.203  -0.6524  -0.8038  -1.0211
 M12  H61C  H  HCH2   0   0.205   0.7033   1.2434  -0.5338
 M12  H62C  H  HCH2   0   0.204   0.6935   0.8447   1.1704
 M12  H71C  H  HCH2   0   0.205   1.8752  -1.3084   0.6710
 M12  H72C  H  HCH2   0   0.205   1.8904  -0.9037  -1.0314
 M12  H81C  H  HCH2   0   0.211   3.2338   1.1494  -0.5181
 M12  H82C  H  HCH2   0   0.204   3.2469   0.7144   1.1768
 M12  H91C  H  HCH2   0   0.209   4.3576  -1.4723   0.5760
 M12  H92C  H  HCH2   0   0.201   4.4512  -0.9458  -1.0909
 M12  H10   H  HCH1   0   0.207   5.7631   0.4339   1.2842
 M12  H111  H  HCH3   0   0.210   6.9988  -1.2882  -0.9181
 M12  H112  H  HCH3   0   0.222   7.8855  -0.4768   0.3702
 M12  H113  H  HCH3   0   0.221   6.7676  -1.7834   0.7576
 M12  H121  H  HCH3   0   0.210   6.0386   1.0157  -1.7028
 M12  H122  H  HCH3   0   0.227   5.2877   2.0779  -0.5130
 M12  H123  H  HCH3   0   0.223   7.0128   1.7500  -0.4304

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
 M12  C1   O1    deloc   1.247  0.020  1.247
 M12  C1   C2    single  1.539  0.020  1.539
 M12  C1   OXT   deloc   1.250  0.020  1.250
 M12  C2   C3    single  1.520  0.020  1.520
 M12  C3   C4    single  1.524  0.020  1.524
 M12  C4   C5    single  1.523  0.020  1.523
 M12  C5   C6    single  1.523  0.020  1.523
 M12  C6   C7    single  1.523  0.020  1.523
 M12  C7   C8    single  1.524  0.020  1.524
 M12  C8   C9    single  1.524  0.020  1.524
 M12  C9   C10   single  1.530  0.020  1.530
 M12  C10  C11   single  1.526  0.020  1.526
 M12  C10  C12   single  1.526  0.020  1.526
 M12  C2   H21C  single  0.970  0.020  1.090
 M12  C2   H22C  single  0.970  0.020  1.090
 M12  C3   H31C  single  0.970  0.020  1.090
 M12  C3   H32C  single  0.970  0.020  1.090
 M12  C4   H41C  single  0.970  0.020  1.090
 M12  C4   H42C  single  0.970  0.020  1.090
 M12  C5   H51C  single  0.970  0.020  1.090
 M12  C5   H52C  single  0.970  0.020  1.090
 M12  C6   H61C  single  0.970  0.020  1.090
 M12  C6   H62C  single  0.970  0.020  1.090
 M12  C7   H71C  single  0.970  0.020  1.090
 M12  C7   H72C  single  0.970  0.020  1.090
 M12  C8   H81C  single  0.970  0.020  1.090
 M12  C8   H82C  single  0.970  0.020  1.090
 M12  C9   H91C  single  0.970  0.020  1.090
 M12  C9   H92C  single  0.970  0.020  1.090
 M12  C10  H10   single  0.970  0.020  1.090
 M12  C11  H111  single  0.970  0.020  1.090
 M12  C11  H112  single  0.970  0.020  1.090
 M12  C11  H113  single  0.970  0.020  1.090
 M12  C12  H121  single  0.970  0.020  1.090
 M12  C12  H122  single  0.970  0.020  1.090
 M12  C12  H123  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
 M12  OXT   C1   C2    115.93  3.000
 M12  OXT   C1   O1    126.09  3.000
 M12  C2    C1   O1    117.98  3.000
 M12  H22C  C2   H21C  104.73  3.000
 M12  H22C  C2   C3    109.66  3.000
 M12  H21C  C2   C3    109.60  3.000
 M12  H22C  C2   C1    108.17  3.000
 M12  H21C  C2   C1    107.85  3.000
 M12  C3    C2   C1    116.20  3.000
 M12  H32C  C3   H31C  105.84  3.000
 M12  H32C  C3   C4    109.17  3.000
 M12  H31C  C3   C4    109.12  3.000
 M12  H32C  C3   C2    109.80  3.000
 M12  H31C  C3   C2    109.73  3.000
 M12  C4    C3   C2    112.92  3.000
 M12  H42C  C4   H41C  105.84  3.000
 M12  H42C  C4   C5    109.30  3.000
 M12  H41C  C4   C5    109.29  3.000
 M12  H42C  C4   C3    109.49  3.000
 M12  H41C  C4   C3    109.40  3.000
 M12  C5    C4   C3    113.26  3.000
 M12  H52C  C5   H51C  105.92  3.000
 M12  H52C  C5   C6    109.26  3.000
 M12  H51C  C5   C6    109.23  3.000
 M12  H52C  C5   C4    109.36  3.000
 M12  H51C  C5   C4    109.33  3.000
 M12  C6    C5   C4    113.46  3.000
 M12  H62C  C6   H61C  105.98  3.000
 M12  H62C  C6   C7    109.37  3.000
 M12  H61C  C6   C7    109.39  3.000
 M12  H62C  C6   C5    109.31  3.000
 M12  H61C  C6   C5    109.26  3.000
 M12  C7    C6   C5    113.29  3.000
 M12  H72C  C7   H71C  105.96  3.000
 M12  H72C  C7   C8    109.29  3.000
 M12  H71C  C7   C8    109.28  3.000
 M12  H72C  C7   C6    109.33  3.000
 M12  H71C  C7   C6    109.31  3.000
 M12  C8    C7   C6    113.40  3.000
 M12  H82C  C8   H81C  106.04  3.000
 M12  H82C  C8   C9    109.40  3.000
 M12  H81C  C8   C9    110.26  3.000
 M12  H82C  C8   C7    109.30  3.000
 M12  H81C  C8   C7    108.88  3.000
 M12  C9    C8   C7    112.74  3.000
 M12  H92C  C9   H91C  105.93  3.000
 M12  H92C  C9   C10   108.97  3.000
 M12  H91C  C9   C10   108.28  3.000
 M12  H92C  C9   C8    109.40  3.000
 M12  H91C  C9   C8    108.63  3.000
 M12  C10   C9   C8    115.22  3.000
 M12  H10   C10  C12   107.97  3.000
 M12  H10   C10  C11   107.90  3.000
 M12  C12   C10  C11   110.47  3.000
 M12  H10   C10  C9    107.71  3.000
 M12  C12   C10  C9    112.39  3.000
 M12  C11   C10  C9    110.23  3.000
 M12  H113  C11  H112  107.69  3.000
 M12  H113  C11  H111  107.57  3.000
 M12  H112  C11  H111  107.53  3.000
 M12  H113  C11  C10   111.39  3.000
 M12  H112  C11  C10   111.53  3.000
 M12  H111  C11  C10   110.94  3.000
 M12  H123  C12  H122  107.36  3.000
 M12  H123  C12  H121  107.58  3.000
 M12  H122  C12  H121  107.68  3.000
 M12  H123  C12  C10   111.02  3.000
 M12  H122  C12  C10   112.20  3.000
 M12  H121  C12  C10   110.79  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
 M12  Var_01  C4    C3   C2   C1   179.89  30.0  3
 M12  Var_02  C3    C2   C1   O1    -2.68  30.0  3
 M12  Var_03  C5    C4   C3   C2   179.74  30.0  3
 M12  Var_04  C6    C5   C4   C3   179.97  30.0  3
 M12  Var_05  C7    C6   C5   C4   179.99  30.0  3
 M12  Var_06  C8    C7   C6   C5  -179.75  30.0  3
 M12  Var_07  C9    C8   C7   C6  -179.07  30.0  3
 M12  Var_08  C10   C9   C8   C7  -174.81  30.0  3
 M12  Var_09  C11   C10  C9   C8   174.84  30.0  3
 M12  Var_10  H111  C11  C10  C9    63.27  30.0  3
 M12  Var_11  H121  C12  C10  C9   -59.32  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
 M12  plan-1  C1   0.020
 M12  plan-1  O1   0.020
 M12  plan-1  C2   0.020
 M12  plan-1  OXT  0.020

