# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Apr 24 03:21:39 2020
#   Inital geometry file: a 102 line input string
#   Ligand name: [(2~{S})-2,3-bis(oxidanyl)propyl] (~{E})-undec-2-enoate
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCCCCCCC/C=C/C(=O)OC[C@@H](O)CO
#
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
 MUN  MUN  '[(2~{S})-2,3-bis(oxidanyl)propyl] (~{E})-undec-2-enoate'  ligand  44  18  .  2021-08-14  2021-08-14  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_MUN
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
 MUN  CAR  C  CH3   0  -0.662   9.4775   1.6495   0.1769
 MUN  CAQ  C  CH2   0  -0.420   8.3920   0.8823  -0.5649
 MUN  CAP  C  CH2   0  -0.406   7.1081   0.7447   0.2442
 MUN  CAO  C  CH2   0  -0.412   6.0111  -0.0176  -0.4876
 MUN  CAN  C  CH2   0  -0.413   4.7127  -0.1085   0.3039
 MUN  CAM  C  CH2   0  -0.415   3.6124  -0.8634  -0.4309
 MUN  CAK  C  CH2   0  -0.420   2.2881  -0.8621   0.3214
 MUN  CAH  C  CH2   0  -0.492   1.1837  -1.6057  -0.4352
 MUN  CAF  C  C1    0  -0.124  -0.1142  -1.5442   0.2906
 MUN  CAC  C  C1    0  -0.409  -1.1995  -0.9147  -0.1606
 MUN  CAA  C  C     0   0.588  -2.4386  -0.8560   0.6315
 MUN  OAD  O  O     0  -0.461  -2.6049  -1.3617   1.7174
 MUN  OAB  O  O2    0  -0.466  -3.3761  -0.1579  -0.0022
 MUN  CAE  C  CH2   0  -0.188  -4.6330   0.0161   0.6473
 MUN  CAG  C  CH1   0  -0.050  -5.5312   0.8042  -0.2908
 MUN  OAJ  O  OH1   0  -0.655  -5.7214   0.1456  -1.5189
 MUN  CAI  C  CH2   0  -0.164  -6.8403   1.1191   0.4171
 MUN  OAL  O  OH1   0  -0.667  -7.6214   1.9365  -0.4182
 MUN  H1   H  HCH3  0   0.216   9.7449   1.1490   1.1094
 MUN  H2   H  HCH3  0   0.225  10.3853   1.7430  -0.4202
 MUN  H3   H  HCH3  0   0.216   9.1430   2.6573   0.4304
 MUN  H4   H  HCH2  0   0.210   8.1676   1.3843  -1.5114
 MUN  H5   H  HCH2  0   0.210   8.7620  -0.1128  -0.8312
 MUN  H6   H  HCH2  0   0.206   7.3296   0.2434   1.1932
 MUN  H7   H  HCH2  0   0.206   6.7404   1.7424   0.5100
 MUN  H8   H  HCH2  0   0.206   5.8117   0.4687  -1.4492
 MUN  H9   H  HCH2  0   0.208   6.3666  -1.0258  -0.7280
 MUN  H10  H  HCH2  0   0.209   4.9059  -0.5913   1.2682
 MUN  H11  H  HCH2  0   0.208   4.3617   0.9028   0.5381
 MUN  H12  H  HCH2  0   0.211   3.4624  -0.4143  -1.4190
 MUN  H13  H  HCH2  0   0.214   3.9326  -1.8950  -0.6121
 MUN  H14  H  HCH2  0   0.223   2.4235  -1.3127   1.3098
 MUN  H15  H  HCH2  0   0.224   1.9704   0.1704   0.4956
 MUN  H16  H  HCH2  0   0.240   1.0735  -1.1868  -1.4383
 MUN  H17  H  HCH2  0   0.247   1.4783  -2.6535  -0.5536
 MUN  H18  H  H     0   0.265  -0.1501  -2.0277   1.2632
 MUN  H20  H  H     0   0.268  -1.1934  -0.4170  -1.1240
 MUN  H22  H  HCH2  0   0.237  -5.0786  -0.9559   0.8820
 MUN  H23  H  HCH2  0   0.241  -4.4991   0.5574   1.5873
 MUN  H24  H  HCH1  0   0.241  -5.0366   1.7509  -0.5330
 MUN  H25  H  HOH1  0   0.445  -6.2056  -0.6726  -1.3604
 MUN  H26  H  HCH2  0   0.198  -7.3539   0.1777   0.6630
 MUN  H27  H  HCH2  0   0.204  -6.6124   1.6111   1.3715
 MUN  H28  H  HOH1  0   0.457  -8.4545   2.1089   0.0289

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
 MUN  OAL  CAI  single  1.406  0.020  1.406
 MUN  CAI  CAG  single  1.521  0.020  1.521
 MUN  OAJ  CAG  single  1.407  0.020  1.407
 MUN  CAG  CAE  single  1.519  0.020  1.519
 MUN  CAE  OAB  single  1.425  0.020  1.425
 MUN  OAB  CAA  single  1.330  0.020  1.330
 MUN  OAD  CAA  double  1.209  0.020  1.209
 MUN  CAA  CAC  single  1.472  0.020  1.472
 MUN  CAC  CAF  double  1.333  0.020  1.333
 MUN  CAF  CAH  single  1.488  0.020  1.488
 MUN  CAH  CAK  single  1.531  0.020  1.531
 MUN  CAK  CAM  single  1.523  0.020  1.523
 MUN  CAM  CAN  single  1.523  0.020  1.523
 MUN  CAN  CAO  single  1.523  0.020  1.523
 MUN  CAO  CAP  single  1.523  0.020  1.523
 MUN  CAP  CAQ  single  1.524  0.020  1.524
 MUN  CAR  CAQ  single  1.522  0.020  1.522
 MUN  CAR  H1   single  0.970  0.020  1.090
 MUN  CAR  H2   single  0.970  0.020  1.090
 MUN  CAR  H3   single  0.970  0.020  1.090
 MUN  CAQ  H4   single  0.970  0.020  1.090
 MUN  CAQ  H5   single  0.970  0.020  1.090
 MUN  CAP  H6   single  0.970  0.020  1.090
 MUN  CAP  H7   single  0.970  0.020  1.090
 MUN  CAO  H8   single  0.970  0.020  1.090
 MUN  CAO  H9   single  0.970  0.020  1.090
 MUN  CAN  H10  single  0.970  0.020  1.090
 MUN  CAN  H11  single  0.970  0.020  1.090
 MUN  CAM  H12  single  0.970  0.020  1.090
 MUN  CAM  H13  single  0.970  0.020  1.090
 MUN  CAK  H14  single  0.970  0.020  1.090
 MUN  CAK  H15  single  0.970  0.020  1.090
 MUN  CAH  H16  single  0.970  0.020  1.090
 MUN  CAH  H17  single  0.970  0.020  1.090
 MUN  CAF  H18  single  0.930  0.020  1.080
 MUN  CAC  H20  single  0.930  0.020  1.080
 MUN  CAE  H22  single  0.970  0.020  1.090
 MUN  CAE  H23  single  0.970  0.020  1.090
 MUN  CAG  H24  single  0.970  0.020  1.090
 MUN  OAJ  H25  single  0.850  0.020  0.980
 MUN  CAI  H26  single  0.970  0.020  1.090
 MUN  CAI  H27  single  0.970  0.020  1.090
 MUN  OAL  H28  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
 MUN  H3   CAR  H2   107.64  3.000
 MUN  H3   CAR  H1   107.46  3.000
 MUN  H2   CAR  H1   107.64  3.000
 MUN  H3   CAR  CAQ  111.10  3.000
 MUN  H2   CAR  CAQ  111.71  3.000
 MUN  H1   CAR  CAQ  111.09  3.000
 MUN  H5   CAQ  H4   106.02  3.000
 MUN  H5   CAQ  CAP  109.38  3.000
 MUN  H4   CAQ  CAP  109.14  3.000
 MUN  H5   CAQ  CAR  109.62  3.000
 MUN  H4   CAQ  CAR  109.66  3.000
 MUN  CAP  CAQ  CAR  112.80  3.000
 MUN  H7   CAP  H6   105.92  3.000
 MUN  H7   CAP  CAO  109.30  3.000
 MUN  H6   CAP  CAO  109.43  3.000
 MUN  H7   CAP  CAQ  109.22  3.000
 MUN  H6   CAP  CAQ  109.32  3.000
 MUN  CAO  CAP  CAQ  113.38  3.000
 MUN  H9   CAO  H8   105.95  3.000
 MUN  H9   CAO  CAN  109.61  3.000
 MUN  H8   CAO  CAN  109.10  3.000
 MUN  H9   CAO  CAP  109.41  3.000
 MUN  H8   CAO  CAP  109.30  3.000
 MUN  CAN  CAO  CAP  113.21  3.000
 MUN  H11  CAN  H10  105.97  3.000
 MUN  H11  CAN  CAM  109.22  3.000
 MUN  H10  CAN  CAM  109.49  3.000
 MUN  H11  CAN  CAO  109.21  3.000
 MUN  H10  CAN  CAO  109.46  3.000
 MUN  CAM  CAN  CAO  113.24  3.000
 MUN  H13  CAM  H12  106.08  3.000
 MUN  H13  CAM  CAK  109.68  3.000
 MUN  H12  CAM  CAK  109.03  3.000
 MUN  H13  CAM  CAN  109.60  3.000
 MUN  H12  CAM  CAN  109.31  3.000
 MUN  CAK  CAM  CAN  112.91  3.000
 MUN  H15  CAK  H14  106.29  3.000
 MUN  H15  CAK  CAH  109.11  3.000
 MUN  H14  CAK  CAH  109.59  3.000
 MUN  H15  CAK  CAM  109.39  3.000
 MUN  H14  CAK  CAM  109.77  3.000
 MUN  CAH  CAK  CAM  112.50  3.000
 MUN  H17  CAH  H16  107.14  3.000
 MUN  H17  CAH  CAF  109.08  3.000
 MUN  H16  CAH  CAF  110.12  3.000
 MUN  H17  CAH  CAK  108.91  3.000
 MUN  H16  CAH  CAK  109.89  3.000
 MUN  CAF  CAH  CAK  111.59  3.000
 MUN  H18  CAF  CAC  119.09  3.000
 MUN  H18  CAF  CAH  116.54  3.000
 MUN  CAC  CAF  CAH  124.35  3.000
 MUN  H20  CAC  CAA  117.68  3.000
 MUN  H20  CAC  CAF  120.85  3.000
 MUN  CAA  CAC  CAF  121.46  3.000
 MUN  OAB  CAA  OAD  123.40  3.000
 MUN  OAD  CAA  CAC  125.62  3.000
 MUN  OAB  CAA  CAC  110.98  3.000
 MUN  CAE  OAB  CAA  117.95  3.000
 MUN  H23  CAE  H22  107.77  3.000
 MUN  H23  CAE  CAG  110.28  3.000
 MUN  H22  CAE  CAG  110.64  3.000
 MUN  H23  CAE  OAB  110.14  3.000
 MUN  H22  CAE  OAB  110.38  3.000
 MUN  CAG  CAE  OAB  107.66  3.000
 MUN  H24  CAG  CAI  108.22  3.000
 MUN  H24  CAG  OAJ  105.82  3.000
 MUN  CAI  CAG  OAJ  112.76  3.000
 MUN  H24  CAG  CAE  108.54  3.000
 MUN  OAJ  CAG  CAE  112.10  3.000
 MUN  CAI  CAG  CAE  109.20  3.000
 MUN  H25  OAJ  CAG  108.77  3.000
 MUN  H27  CAI  H26  106.62  3.000
 MUN  H27  CAI  OAL  111.80  3.000
 MUN  H26  CAI  OAL  111.78  3.000
 MUN  H27  CAI  CAG  108.58  3.000
 MUN  H26  CAI  CAG  109.19  3.000
 MUN  OAL  CAI  CAG  108.78  3.000
 MUN  H28  OAL  CAI  108.03  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
 MUN  Var_01  CAA  CAC  CAF  CAH  -177.93   0.0  2
 MUN  Var_02  CAO  CAP  CAQ  CAR   179.83  30.0  1
 MUN  Var_03  CAN  CAO  CAP  CAQ  -177.88  30.0  1
 MUN  Var_04  CAM  CAN  CAO  CAP   179.65  30.0  1
 MUN  Var_05  CAK  CAM  CAN  CAO  -175.78  30.0  1
 MUN  Var_06  CAH  CAK  CAM  CAN   179.16  30.0  1
 MUN  Var_07  CAF  CAH  CAK  CAM  -177.66  30.0  1
 MUN  Var_08  CAC  CAF  CAH  CAK   114.42  30.0  1
 MUN  Var_09  OAB  CAA  CAC  CAF   178.78  30.0  2
 MUN  Var_10  CAG  CAE  OAB  CAA  -178.37  30.0  1
 MUN  Var_11  H1   CAR  CAQ  CAP    60.15  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
 MUN  chir_01  CAG  CAI  OAJ  CAE  positiv

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
 MUN  plan-1  CAC  0.020
 MUN  plan-1  CAA  0.020
 MUN  plan-1  OAD  0.020
 MUN  plan-1  OAB  0.020
 MUN  plan-2  CAH  0.020
 MUN  plan-2  CAF  0.020
 MUN  plan-2  CAC  0.020
 MUN  plan-2  CAA  0.020
 MUN  plan-2  H18  0.020
 MUN  plan-2  H20  0.020

