# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Apr 23 23:47:06 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  33  18  .  2022-09-22  2022-11-17
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND (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  -0.785  -5.3413   1.7962   1.3776
 0G5  N4   N  NH1   0  -0.654  -1.1713  -1.2888   0.0159
 0G5  C11  C  CH1   0  -0.215  -5.5323   1.1266   0.1100
 0G5  C12  C  C     0   0.546  -7.0149   0.9112  -0.1193
 0G5  C13  C  CH2   0  -0.442  -4.8061  -0.2239  -0.0508
 0G5  C14  C  CH2   0  -0.485  -3.2965  -0.0957   0.0958
 0G5  C15  C  CH2   0  -0.232  -2.6084  -1.4370  -0.0969
 0G5  C16  C  C     0   0.535  -0.3251  -2.3040  -0.2028
 0G5  C17  C  CR6   0  -0.024   1.1334  -1.9851  -0.0824
 0G5  C18  C  CR16  0  -0.267   2.0036  -2.9946   0.3177
 0G5  C19  C  CR16  0  -0.234   3.3615  -2.7418   0.4204
 0G5  C20  C  CR16  0  -0.224   3.8735  -1.4901   0.1031
 0G5  C21  C  CR6   0  -0.207   3.0011  -0.4960  -0.3142
 0G5  C22  C  CR16  0  -0.263   1.6370  -0.7275  -0.4076
 0G5  O5   O  O     0  -0.439  -7.8534   0.9280   0.7454
 0G5  O6   O  O     0  -0.488  -0.6997  -3.4330  -0.4893
 0G5  I    I  I     0   0.066   3.7622   1.3956  -0.8321
 0G5  H2   H  HNH2  0   0.345  -5.5076   1.1567   2.1455
 0G5  H5   H  HNH1  0   0.409  -0.8178  -0.4266   0.3988
 0G5  H13  H  HCH1  0   0.271  -5.1709   1.7964  -0.6770
 0G5  H14  H  HCH2  0   0.236  -5.1913  -0.9299   0.6928
 0G5  H15  H  HCH2  0   0.242  -5.0338  -0.6464  -1.0324
 0G5  H16  H  HCH2  0   0.241  -2.9156   0.6211  -0.6384
 0G5  H17  H  HCH2  0   0.234  -3.0447   0.2952   1.0858
 0G5  H18  H  HCH2  0   0.239  -2.8515  -1.8449  -1.0809
 0G5  H19  H  HCH2  0   0.236  -2.9763  -2.1532   0.6443
 0G5  H20  H  HCR6  0   0.269   1.6182  -3.9761   0.5585
 0G5  H21  H  HCR6  0   0.275   4.0350  -3.5239   0.7448
 0G5  H22  H  HCR6  0   0.286   4.9366  -1.3074   0.1785
 0G5  H23  H  HCR6  0   0.281   0.9756   0.0555  -0.7557
 0G5  OXT  O  OH1   0  -0.595  -7.2873   0.6627  -1.3956
 0G5  HXT  H  HOH1  0   0.481  -8.2335   0.4862  -1.5063
 0G5  H1   H  HNH2  0   0.360  -4.3794   2.0966   1.4596

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    1.498  0.020  1.498
 0G5  C16  O6   double    1.224  0.020  1.224
 0G5  C16  N4   single    1.340  0.020  1.340
 0G5  N4   C15  single    1.449  0.020  1.449
 0G5  C15  C14  single    1.520  0.020  1.520
 0G5  C14  C13  single    1.522  0.020  1.522
 0G5  C13  C11  single    1.542  0.020  1.542
 0G5  C11  C12  single    1.516  0.020  1.516
 0G5  C11  N2   single    1.446  0.020  1.446
 0G5  C12  O5   double    1.205  0.020  1.205
 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  single    1.328  0.020  1.328
 0G5  OXT  HXT  single    0.850  0.020  0.980
 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   106.40  3.000
 0G5  H1   N2   C11  109.53  3.000
 0G5  H2   N2   C11  110.51  3.000
 0G5  H5   N4   C16  119.28  3.000
 0G5  H5   N4   C15  117.72  3.000
 0G5  C16  N4   C15  122.42  3.000
 0G5  H13  C11  C13  107.78  3.000
 0G5  H13  C11  C12  107.53  3.000
 0G5  C13  C11  C12  108.70  3.000
 0G5  H13  C11  N2   107.65  3.000
 0G5  C12  C11  N2   109.12  3.000
 0G5  C13  C11  N2   115.77  3.000
 0G5  OXT  C12  O5   123.34  3.000
 0G5  OXT  C12  C11  111.87  3.000
 0G5  O5   C12  C11  124.77  3.000
 0G5  H15  C13  H14  106.70  3.000
 0G5  H15  C13  C14  109.01  3.000
 0G5  H14  C13  C14  109.74  3.000
 0G5  H15  C13  C11  109.52  3.000
 0G5  H14  C13  C11  109.15  3.000
 0G5  C14  C13  C11  112.54  3.000
 0G5  H17  C14  H16  107.04  3.000
 0G5  H17  C14  C15  109.03  3.000
 0G5  H16  C14  C15  109.60  3.000
 0G5  H17  C14  C13  110.22  3.000
 0G5  H16  C14  C13  109.61  3.000
 0G5  C15  C14  C13  111.25  3.000
 0G5  H19  C15  H18  106.91  3.000
 0G5  H19  C15  C14  109.84  3.000
 0G5  H18  C15  C14  110.06  3.000
 0G5  H19  C15  N4   110.34  3.000
 0G5  H18  C15  N4   109.21  3.000
 0G5  C14  C15  N4   110.41  3.000
 0G5  O6   C16  C17  120.89  3.000
 0G5  O6   C16  N4   122.97  3.000
 0G5  C17  C16  N4   116.14  3.000
 0G5  C22  C17  C18  119.74  3.000
 0G5  C18  C17  C16  118.53  3.000
 0G5  C22  C17  C16  121.69  3.000
 0G5  H20  C18  C19  119.90  3.000
 0G5  H20  C18  C17  119.97  3.000
 0G5  C19  C18  C17  120.13  3.000
 0G5  H21  C19  C20  119.37  3.000
 0G5  H21  C19  C18  120.04  3.000
 0G5  C20  C19  C18  120.59  3.000
 0G5  H22  C20  C21  121.22  3.000
 0G5  H22  C20  C19  119.91  3.000
 0G5  C21  C20  C19  118.87  3.000
 0G5  I    C21  C22  119.30  3.000
 0G5  C22  C21  C20  121.29  3.000
 0G5  I    C21  C20  119.41  3.000
 0G5  H23  C22  C21  120.13  3.000
 0G5  H23  C22  C17  120.48  3.000
 0G5  C21  C22  C17  119.37  3.000
 0G5  HXT  OXT  C12  110.12  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  CONST_18  HXT  OXT  C12  C11   180.00   0.0  0
 0G5  Var_01    C22  C17  C16  N4    -31.80  30.0  2
 0G5  Var_02    C13  C14  C15  N4    178.70  30.0  3
 0G5  Var_03    C15  C14  C13  C11  -178.79  30.0  1
 0G5  Var_04    C16  N4   C15  C14  -175.38  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
 0G5  plan-3  HXT  0.020

