# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon Apr 27 21:14:43 2020
#   Inital geometry file: a 73 line input string
#   Ligand name: N-tert-butoxy-L-asparagine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(C)(C)ONC(=O)C[C@H](N)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
 7J4  7J4  N-tert-butoxy-L-asparagine  peptide  30  14  .  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_7J4
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
 7J4  O01  O  O     0  -0.431  -3.9120  -0.8413   1.3459
 7J4  C02  C  C     0   0.551  -3.4647  -0.2996   0.3687
 7J4  C22  C  CH1   0  -0.216  -2.0875   0.3304   0.2802
 7J4  C23  C  CH2   0  -0.602  -1.2256  -0.4889  -0.6983
 7J4  C24  C  C     0   0.541   0.1292   0.1608  -0.8719
 7J4  N25  N  NH1   0  -0.372   1.1555  -0.7004  -0.7419
 7J4  O26  O  O2    0  -0.391   2.4109  -0.2992  -1.0701
 7J4  C27  C  CT    0   0.198   3.2979  -0.2064   0.0754
 7J4  C28  C  CH3   0  -0.666   2.7647   0.7840   1.1004
 7J4  C29  C  CH3   0  -0.673   3.4930  -1.5856   0.6936
 7J4  C30  C  CH3   0  -0.668   4.5973   0.2979  -0.5325
 7J4  O31  O  O     0  -0.475   0.2646   1.3527  -1.0834
 7J4  N32  N  NH2   0  -0.786  -1.5351   0.4754   1.6050
 7J4  H18  H  HCH1  0   0.287  -2.2181   1.3308  -0.1417
 7J4  H19  H  HCH2  0   0.271  -1.1321  -1.5168  -0.3379
 7J4  H20  H  HCH2  0   0.292  -1.6934  -0.5389  -1.6846
 7J4  H21  H  HNH1  0   0.416   1.0032  -1.6997  -0.7684
 7J4  H22  H  HCH3  0   0.226   1.8198   0.4538   1.5352
 7J4  H23  H  HCH3  0   0.238   3.4792   0.8825   1.9181
 7J4  H24  H  HCH3  0   0.238   2.6178   1.7696   0.6591
 7J4  H25  H  HCH3  0   0.237   3.8696  -2.2977  -0.0429
 7J4  H26  H  HCH3  0   0.238   4.2191  -1.5297   1.5047
 7J4  H27  H  HCH3  0   0.235   2.5679  -1.9803   1.1167
 7J4  H28  H  HCH3  0   0.239   4.4698   1.2840  -0.9820
 7J4  H29  H  HCH3  0   0.236   5.3588   0.3816   0.2424
 7J4  H30  H  HCH3  0   0.239   4.9734  -0.3854  -1.2956
 7J4  H31  H  HNH2  0   0.350  -1.2306  -0.4168   1.9745
 7J4  OXT  O  OH1   0  -0.594  -4.1221  -0.1976  -0.7802
 7J4  HXT  H  HOH1  0   0.484  -4.9834  -0.6362  -0.7125
 7J4  H2   H  HNH2  0   0.359  -0.7269   1.0823   1.5793

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
 7J4  O01  C02  double  1.203  0.020  1.203
 7J4  C02  C22  single  1.517  0.020  1.517
 7J4  N32  C22  single  1.443  0.020  1.443
 7J4  C23  C22  single  1.540  0.020  1.540
 7J4  C23  C24  single  1.513  0.020  1.513
 7J4  C24  N25  single  1.346  0.020  1.346
 7J4  C24  O31  double  1.218  0.020  1.218
 7J4  C30  C27  single  1.521  0.020  1.521
 7J4  N25  O26  single  1.358  0.020  1.358
 7J4  C28  C27  single  1.522  0.020  1.522
 7J4  C27  O26  single  1.452  0.020  1.452
 7J4  C27  C29  single  1.524  0.020  1.524
 7J4  C22  H18  single  0.970  0.020  1.090
 7J4  C23  H19  single  0.970  0.020  1.090
 7J4  C23  H20  single  0.970  0.020  1.090
 7J4  N25  H21  single  0.890  0.020  1.040
 7J4  C28  H22  single  0.970  0.020  1.090
 7J4  C28  H23  single  0.970  0.020  1.090
 7J4  C28  H24  single  0.970  0.020  1.090
 7J4  C29  H25  single  0.970  0.020  1.090
 7J4  C29  H26  single  0.970  0.020  1.090
 7J4  C29  H27  single  0.970  0.020  1.090
 7J4  C30  H28  single  0.970  0.020  1.090
 7J4  C30  H29  single  0.970  0.020  1.090
 7J4  C30  H30  single  0.970  0.020  1.090
 7J4  N32  H31  single  0.890  0.020  1.040
 7J4  C02  OXT  single  1.328  0.020  1.328
 7J4  OXT  HXT  single  0.850  0.020  0.980
 7J4  N32  H2   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
 7J4  OXT  C02  C22  111.54  3.000
 7J4  OXT  C02  O01  123.59  3.000
 7J4  C22  C02  O01  124.87  3.000
 7J4  H18  C22  N32  107.95  3.000
 7J4  H18  C22  C23  107.97  3.000
 7J4  N32  C22  C23  115.00  3.000
 7J4  H18  C22  C02  107.10  3.000
 7J4  C23  C22  C02  108.92  3.000
 7J4  N32  C22  C02  109.62  3.000
 7J4  H20  C23  H19  106.93  3.000
 7J4  H20  C23  C24  107.43  3.000
 7J4  H19  C23  C24  111.42  3.000
 7J4  H20  C23  C22  110.99  3.000
 7J4  H19  C23  C22  109.79  3.000
 7J4  C24  C23  C22  110.22  3.000
 7J4  O31  C24  N25  123.93  3.000
 7J4  O31  C24  C23  122.67  3.000
 7J4  N25  C24  C23  113.39  3.000
 7J4  H21  N25  O26  115.14  3.000
 7J4  H21  N25  C24  120.99  3.000
 7J4  O26  N25  C24  119.50  3.000
 7J4  C27  O26  N25  113.14  3.000
 7J4  C30  C27  C29  110.67  3.000
 7J4  C29  C27  C28  111.14  3.000
 7J4  C30  C27  C28  110.66  3.000
 7J4  C29  C27  O26  109.91  3.000
 7J4  C28  C27  O26  111.03  3.000
 7J4  C30  C27  O26  103.17  3.000
 7J4  H24  C28  H23  108.08  3.000
 7J4  H24  C28  H22  108.56  3.000
 7J4  H23  C28  H22  107.21  3.000
 7J4  H24  C28  C27  111.29  3.000
 7J4  H23  C28  C27  109.53  3.000
 7J4  H22  C28  C27  112.02  3.000
 7J4  H27  C29  H26  107.15  3.000
 7J4  H27  C29  H25  108.55  3.000
 7J4  H26  C29  H25  107.80  3.000
 7J4  H27  C29  C27  112.09  3.000
 7J4  H26  C29  C27  109.92  3.000
 7J4  H25  C29  C27  111.16  3.000
 7J4  H30  C30  H29  107.73  3.000
 7J4  H30  C30  H28  108.55  3.000
 7J4  H29  C30  H28  107.77  3.000
 7J4  H30  C30  C27  111.49  3.000
 7J4  H29  C30  C27  109.77  3.000
 7J4  H28  C30  C27  111.38  3.000
 7J4  H2   N32  H31  107.32  3.000
 7J4  H2   N32  C22  110.06  3.000
 7J4  H31  N32  C22  111.21  3.000
 7J4  HXT  OXT  C02  110.18  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
 7J4  CONST_01  O26  N25  C24  C23   180.00   0.0  0
 7J4  CONST_02  O31  C24  N25  O26     0.00   0.0  0
 7J4  CONST_03  H21  N25  C24  C23     0.00   0.0  0
 7J4  CONST_04  HXT  OXT  C02  O01     0.00   0.0  0
 7J4  Var_01    N25  C24  C23  C22   131.31  30.0  3
 7J4  Var_02    C30  C27  O26  N25  -178.08  30.0  3
 7J4  Var_03    H28  C30  C27  O26    62.28  30.0  3
 7J4  Var_04    H22  C28  C27  O26    64.79  30.0  3
 7J4  Var_05    H25  C29  C27  O26    56.33  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
 7J4  chir_01  C22  C02  N32  C23  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
 7J4  plan-1  C23  0.020
 7J4  plan-1  C24  0.020
 7J4  plan-1  N25  0.020
 7J4  plan-1  O26  0.020
 7J4  plan-1  O31  0.020
 7J4  plan-1  H21  0.020
 7J4  plan-2  O01  0.020
 7J4  plan-2  C02  0.020
 7J4  plan-2  C22  0.020
 7J4  plan-2  OXT  0.020
 7J4  plan-2  HXT  0.020

