# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri May  1 10:24:40 2020
#   Inital geometry file: a 58 line input string
#   Ligand name: 2-(difluoromethyl)-L-ornithine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: NCCC[C@@](N)(C(F)F)C(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
 DMO  DMO  2-(difluoromethyl)-L-ornithine  ligand  24  12  .  2021-08-08  2023-02-16
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_DMO
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
 DMO  CAO   C  CT    0  -0.171  -1.4444   2.4040   0.0254
 DMO  CO    C  CH1   0   0.578  -2.6504   3.1925   0.5447
 DMO  NO    N  NH2   0  -0.797  -1.9563   1.5886  -1.0516
 DMO  CBO   C  CH2   0  -0.428  -0.9195   1.5052   1.1575
 DMO  CGO   C  CH2   0  -0.455   0.2620   0.6214   0.7720
 DMO  CDO   C  CH2   0  -0.269   0.8299  -0.0988   1.9872
 DMO  NEO   N  NH2   0  -0.801   1.9279  -0.9714   1.6024
 DMO  C     C  C     0   0.535  -0.3499   3.3760  -0.4467
 DMO  O     O  O     0  -0.423  -0.0109   3.4883  -1.5963
 DMO  OH    O  OH1   0  -0.581   0.1850   4.0694   0.5449
 DMO  F1    F  F     0  -0.331  -2.3686   3.9187   1.6546
 DMO  F2    F  F     0  -0.345  -3.0522   4.0878  -0.4040
 DMO  HCO1  H  HCH1  0   0.215  -3.4806   2.5190   0.7639
 DMO  HNO1  H  HNH2  0   0.366  -1.2904   0.8712  -1.3044
 DMO  HNO2  H  HNH2  0   0.360  -2.1080   2.1358  -1.8893
 DMO  HBO1  H  HCH2  0   0.253  -1.7496   0.8754   1.4909
 DMO  HBO2  H  HCH2  0   0.253  -0.6358   2.1206   2.0117
 DMO  HGO1  H  HCH2  0   0.232   1.0626   1.2078   0.3114
 DMO  HGO2  H  HCH2  0   0.225  -0.0392  -0.1280   0.0335
 DMO  HDO1  H  HCH2  0   0.195   0.0133  -0.6200   2.5079
 DMO  HDO2  H  HCH2  0   0.219   1.2153   0.6447   2.6899
 DMO  HEO1  H  HNH2  0   0.339   1.5652  -1.7533   1.0706
 DMO  HEO2  H  HNH2  0   0.348   2.3428  -1.3759   2.4319
 DMO  HXT   H  HOH1  0   0.486   0.8679   4.6661   0.2014

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
 DMO  CAO  CO    single  1.532  0.020  1.532
 DMO  CAO  NO    single  1.445  0.020  1.445
 DMO  CAO  CBO   single  1.538  0.020  1.538
 DMO  CAO  C     single  1.538  0.020  1.538
 DMO  CO   F1    single  1.356  0.020  1.356
 DMO  CO   F2    single  1.365  0.020  1.365
 DMO  CO   HCO1  single  0.970  0.020  1.090
 DMO  NO   HNO1  single  0.890  0.020  1.040
 DMO  NO   HNO2  single  0.890  0.020  1.040
 DMO  CBO  CGO   single  1.525  0.020  1.525
 DMO  CBO  HBO1  single  0.970  0.020  1.090
 DMO  CBO  HBO2  single  0.970  0.020  1.090
 DMO  CGO  CDO   single  1.522  0.020  1.522
 DMO  CGO  HGO1  single  0.970  0.020  1.090
 DMO  CGO  HGO2  single  0.970  0.020  1.090
 DMO  CDO  NEO   single  1.454  0.020  1.454
 DMO  CDO  HDO1  single  0.970  0.020  1.090
 DMO  CDO  HDO2  single  0.970  0.020  1.090
 DMO  NEO  HEO1  single  0.890  0.020  1.040
 DMO  NEO  HEO2  single  0.890  0.020  1.040
 DMO  C    O     double  1.204  0.020  1.204
 DMO  C    OH    single  1.323  0.020  1.323
 DMO  OH   HXT   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
 DMO  C     CAO  CBO   110.64  3.000
 DMO  C     CAO  NO    112.33  3.000
 DMO  CBO   CAO  NO    109.87  3.000
 DMO  C     CAO  CO    109.82  3.000
 DMO  CBO   CAO  CO    108.67  3.000
 DMO  NO    CAO  CO    105.32  3.000
 DMO  HCO1  CO   F2    108.70  3.000
 DMO  HCO1  CO   F1    108.91  3.000
 DMO  F2    CO   F1    106.19  3.000
 DMO  HCO1  CO   CAO   110.45  3.000
 DMO  F2    CO   CAO   109.50  3.000
 DMO  F1    CO   CAO   112.93  3.000
 DMO  HNO2  NO   HNO1  105.99  3.000
 DMO  HNO2  NO   CAO   111.41  3.000
 DMO  HNO1  NO   CAO   110.71  3.000
 DMO  HBO2  CBO  HBO1  106.48  3.000
 DMO  HBO2  CBO  CGO   108.88  3.000
 DMO  HBO1  CBO  CGO   109.34  3.000
 DMO  HBO2  CBO  CAO   109.61  3.000
 DMO  HBO1  CBO  CAO   107.57  3.000
 DMO  CGO   CBO  CAO   114.65  3.000
 DMO  HGO2  CGO  HGO1  106.51  3.000
 DMO  HGO2  CGO  CDO   108.50  3.000
 DMO  HGO1  CGO  CDO   108.46  3.000
 DMO  HGO2  CGO  CBO   110.74  3.000
 DMO  HGO1  CGO  CBO   111.27  3.000
 DMO  CDO   CGO  CBO   111.19  3.000
 DMO  HDO2  CDO  HDO1  106.24  3.000
 DMO  HDO2  CDO  NEO   108.18  3.000
 DMO  HDO1  CDO  NEO   113.67  3.000
 DMO  HDO2  CDO  CGO   108.83  3.000
 DMO  HDO1  CDO  CGO   108.97  3.000
 DMO  NEO   CDO  CGO   110.75  3.000
 DMO  HEO2  NEO  HEO1  105.58  3.000
 DMO  HEO2  NEO  CDO   109.43  3.000
 DMO  HEO1  NEO  CDO   109.38  3.000
 DMO  OH    C    O     123.57  3.000
 DMO  OH    C    CAO   112.89  3.000
 DMO  O     C    CAO   123.54  3.000
 DMO  HXT   OH   C     109.99  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
 DMO  CONST_01  HXT   OH   C    CAO  180.00   0.0  0
 DMO  Var_01    CDO   CGO  CBO  CAO  172.73  30.0  3
 DMO  Var_02    NEO   CDO  CGO  CBO  178.17  30.0  3
 DMO  Var_03    HEO1  NEO  CDO  CGO  -69.77  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
 DMO  chir_01  CAO  NO  CBO  C  negativ

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
 DMO  plan-1  CAO  0.020
 DMO  plan-1  C    0.020
 DMO  plan-1  O    0.020
 DMO  plan-1  OH   0.020
 DMO  plan-1  HXT  0.020

