# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Mar 17 15:39:47 2020
#   Inital geometry file: a 85 line input string
#   Ligand name: N~5~-(3-iodobenzoyl)-L-ornithine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: N[C@@H](CCCNC(=O)c1cccc(I)c1)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
 0G5  0G5  N~5~-(3-iodobenzoyl)-L-ornithine  L-peptide  32  18  .  2022-09-22  2022-09-22
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT (side chain)
;

data_comp_0G5
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
 0G5  N2   N  NH2    0  -0.799  -5.2102   2.1144   0.8865
 0G5  N4   N  NH1    0  -0.653  -1.1612  -1.3341  -0.0241
 0G5  C11  C  CH1    0  -0.204  -5.5155   1.1261  -0.1359
 0G5  C12  C  C      0   0.404  -7.0340   0.8488  -0.1866
 0G5  C13  C  CH2    0  -0.429  -4.7893  -0.2196   0.0322
 0G5  C14  C  CH2    0  -0.480  -3.2733  -0.1151  -0.0665
 0G5  C15  C  CH2    0  -0.233  -2.6006  -1.4705   0.0808
 0G5  C16  C  C      0   0.534  -0.3115  -2.3215   0.2879
 0G5  C17  C  CR6    0  -0.024   1.1463  -2.0025   0.1510
 0G5  C18  C  CR16   0  -0.267   2.0296  -3.0380  -0.1392
 0G5  C19  C  CR16   0  -0.234   3.3861  -2.7827  -0.2560
 0G5  C20  C  CR16   0  -0.224   3.8835  -1.5004  -0.0624
 0G5  C21  C  CR6    0  -0.207   2.9983  -0.4784   0.2464
 0G5  C22  C  CR16   0  -0.263   1.6358  -0.7138   0.3532
 0G5  O5   O  O      0  -0.608  -7.6835   1.0408   0.8604
 0G5  O6   O  O      0  -0.489  -0.6798  -3.4246   0.6686
 0G5  I    I  I      0   0.065   3.7364   1.4637   0.5756
 0G5  H2   H  HNH2   0   0.327  -5.6337   1.8138   1.7560
 0G5  H5   H  HNH1   0   0.407  -0.8094  -0.5134  -0.4904
 0G5  H13  H  HCH1   0   0.201  -5.2175   1.5389  -1.1073
 0G5  H14  H  HCH2   0   0.213  -5.0659  -0.6535   1.0000
 0G5  H15  H  HCH2   0   0.218  -5.1473  -0.9115  -0.7355
 0G5  H16  H  HCH2   0   0.230  -3.0040   0.3248  -1.0328
 0G5  H17  H  HCH2   0   0.224  -2.8812   0.5532   0.7059
 0G5  H18  H  HCH2   0   0.232  -2.9765  -2.1614  -0.6807
 0G5  H19  H  HCH2   0   0.238  -2.8466  -1.9032   1.0525
 0G5  H20  H  HCR6   0   0.268   1.6553  -4.0426  -0.2832
 0G5  H21  H  HCR6   0   0.275   4.0696  -3.5863  -0.4953
 0G5  H22  H  HCR6   0   0.285   4.9456  -1.3157  -0.1480
 0G5  H23  H  HCR6   0   0.281   0.9652   0.0936   0.6167
 0G5  OXT  O  OC    -1  -0.621  -7.4777   0.4085  -1.2664
 0G5  H1   H  HNH2   0   0.333  -4.2122   2.1595   1.0501

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
 0G5  I    C21  single    2.104  0.020  2.104
 0G5  C20  C21  aromatic  1.387  0.020  1.387
 0G5  C20  C19  aromatic  1.389  0.020  1.389
 0G5  C21  C22  aromatic  1.387  0.020  1.387
 0G5  C19  C18  aromatic  1.385  0.020  1.385
 0G5  C22  C17  aromatic  1.393  0.020  1.393
 0G5  C18  C17  aromatic  1.392  0.020  1.392
 0G5  C17  C16  single    1.499  0.020  1.499
 0G5  C16  O6   double    1.224  0.020  1.224
 0G5  C16  N4   single    1.339  0.020  1.339
 0G5  N4   C15  single    1.450  0.020  1.450
 0G5  C15  C14  single    1.520  0.020  1.520
 0G5  C14  C13  single    1.523  0.020  1.523
 0G5  C13  C11  single    1.538  0.020  1.538
 0G5  C11  C12  single    1.544  0.020  1.544
 0G5  C11  N2   single    1.454  0.020  1.454
 0G5  C12  O5   deloc     1.247  0.020  1.247
 0G5  N2   H2   single    0.890  0.020  1.040
 0G5  N4   H5   single    0.860  0.020  1.020
 0G5  C11  H13  single    0.970  0.020  1.090
 0G5  C13  H14  single    0.970  0.020  1.090
 0G5  C13  H15  single    0.970  0.020  1.090
 0G5  C14  H16  single    0.970  0.020  1.090
 0G5  C14  H17  single    0.970  0.020  1.090
 0G5  C15  H18  single    0.970  0.020  1.090
 0G5  C15  H19  single    0.970  0.020  1.090
 0G5  C18  H20  single    0.930  0.020  1.080
 0G5  C19  H21  single    0.930  0.020  1.080
 0G5  C20  H22  single    0.930  0.020  1.080
 0G5  C22  H23  single    0.930  0.020  1.080
 0G5  C12  OXT  deloc     1.248  0.020  1.248
 0G5  N2   H1   single    0.890  0.020  1.040

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
 0G5  H1   N2   H2   106.66  3.000
 0G5  H1   N2   C11  110.54  3.000
 0G5  H2   N2   C11  108.30  3.000
 0G5  H5   N4   C16  119.14  3.000
 0G5  H5   N4   C15  117.19  3.000
 0G5  C16  N4   C15  122.93  3.000
 0G5  H13  C11  C13  107.32  3.000
 0G5  H13  C11  C12  107.80  3.000
 0G5  C13  C11  C12  108.10  3.000
 0G5  H13  C11  N2   108.05  3.000
 0G5  C12  C11  N2   110.58  3.000
 0G5  C13  C11  N2   114.74  3.000
 0G5  OXT  C12  O5   126.57  3.000
 0G5  OXT  C12  C11  116.20  3.000
 0G5  O5   C12  C11  117.19  3.000
 0G5  H15  C13  H14  106.66  3.000
 0G5  H15  C13  C14  108.89  3.000
 0G5  H14  C13  C14  109.61  3.000
 0G5  H15  C13  C11  108.79  3.000
 0G5  H14  C13  C11  108.88  3.000
 0G5  C14  C13  C11  113.76  3.000
 0G5  H17  C14  H16  106.82  3.000
 0G5  H17  C14  C15  108.52  3.000
 0G5  H16  C14  C15  109.55  3.000
 0G5  H17  C14  C13  110.67  3.000
 0G5  H16  C14  C13  109.24  3.000
 0G5  C15  C14  C13  111.90  3.000
 0G5  H19  C15  H18  106.96  3.000
 0G5  H19  C15  C14  109.87  3.000
 0G5  H18  C15  C14  110.08  3.000
 0G5  H19  C15  N4   108.99  3.000
 0G5  H18  C15  N4   110.49  3.000
 0G5  C14  C15  N4   110.39  3.000
 0G5  O6   C16  C17  120.87  3.000
 0G5  O6   C16  N4   123.10  3.000
 0G5  C17  C16  N4   116.03  3.000
 0G5  C22  C17  C18  119.70  3.000
 0G5  C18  C17  C16  118.56  3.000
 0G5  C22  C17  C16  121.69  3.000
 0G5  H20  C18  C19  119.92  3.000
 0G5  H20  C18  C17  119.94  3.000
 0G5  C19  C18  C17  120.13  3.000
 0G5  H21  C19  C20  119.36  3.000
 0G5  H21  C19  C18  120.03  3.000
 0G5  C20  C19  C18  120.61  3.000
 0G5  H22  C20  C21  121.24  3.000
 0G5  H22  C20  C19  119.89  3.000
 0G5  C21  C20  C19  118.87  3.000
 0G5  I    C21  C22  119.30  3.000
 0G5  C22  C21  C20  121.28  3.000
 0G5  I    C21  C20  119.42  3.000
 0G5  H23  C22  C21  120.06  3.000
 0G5  H23  C22  C17  120.51  3.000
 0G5  C21  C22  C17  119.41  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
 0G5  CONST_01  C20  C21  C22  C17     0.00   0.0  0
 0G5  CONST_02  C20  C19  C18  C17     0.00   0.0  0
 0G5  CONST_03  C21  C20  C19  C18     0.00   0.0  0
 0G5  CONST_04  C21  C22  C17  C18     0.00   0.0  0
 0G5  CONST_05  C22  C21  C20  C19     0.00   0.0  0
 0G5  CONST_06  C22  C17  C18  C19     0.00   0.0  0
 0G5  CONST_07  C21  C22  C17  C16   180.00   0.0  0
 0G5  CONST_08  C19  C18  C17  C16   180.00   0.0  0
 0G5  CONST_09  I    C21  C22  C17   180.00   0.0  0
 0G5  CONST_10  I    C21  C20  C19   180.00   0.0  0
 0G5  CONST_11  H21  C19  C18  C17   180.00   0.0  0
 0G5  CONST_12  H22  C20  C19  C18   180.00   0.0  0
 0G5  CONST_13  H23  C22  C17  C18   180.00   0.0  0
 0G5  CONST_14  H20  C18  C19  C20   180.00   0.0  0
 0G5  CONST_15  C17  C16  N4   C15   180.00   0.0  0
 0G5  CONST_16  H5   N4   C16  C17     0.00   0.0  0
 0G5  CONST_17  O6   C16  N4   C15     0.00   0.0  0
 0G5  Var_01    C22  C17  C16  N4     30.94  30.0  2
 0G5  Var_02    C13  C14  C15  N4    179.75  30.0  3
 0G5  Var_03    C15  C14  C13  C11  -178.99  30.0  1
 0G5  Var_04    C16  N4   C15  C14   168.52  30.0  1

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
 0G5  chir_01  C11  C13  C12  N2  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
 0G5  plan-1  C16  0.020
 0G5  plan-1  C17  0.020
 0G5  plan-1  C18  0.020
 0G5  plan-1  C19  0.020
 0G5  plan-1  C20  0.020
 0G5  plan-1  C21  0.020
 0G5  plan-1  C22  0.020
 0G5  plan-1  I    0.020
 0G5  plan-1  H20  0.020
 0G5  plan-1  H21  0.020
 0G5  plan-1  H22  0.020
 0G5  plan-1  H23  0.020
 0G5  plan-2  N4   0.020
 0G5  plan-2  C15  0.020
 0G5  plan-2  C16  0.020
 0G5  plan-2  C17  0.020
 0G5  plan-2  O6   0.020
 0G5  plan-2  H5   0.020
 0G5  plan-3  C11  0.020
 0G5  plan-3  C12  0.020
 0G5  plan-3  O5   0.020
 0G5  plan-3  OXT  0.020

