# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Apr 14 02:40:47 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  29  14  .  2022-09-22  2022-09-22
;
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  -0.600  -3.8695  -0.7095   1.2262
 7J4  C02  C  C      0   0.409  -3.4945  -0.0518   0.2384
 7J4  C22  C  CH1    0  -0.214  -2.0598   0.5242   0.2660
 7J4  C23  C  CH2    0  -0.586  -1.2212  -0.2550  -0.7634
 7J4  C24  C  C      0   0.525   0.1655   0.3219  -0.9133
 7J4  N25  N  NH1    0  -0.374   1.1492  -0.5915  -0.7741
 7J4  O26  O  O2     0  -0.394   2.4283  -0.2453  -1.0783
 7J4  C27  C  CT     0   0.202   3.3055  -0.2263   0.0763
 7J4  C28  C  CH3    0  -0.671   2.7912   0.7316   1.1410
 7J4  C29  C  CH3    0  -0.672   3.4570  -1.6371   0.6325
 7J4  C30  C  CH3    0  -0.669   4.6244   0.2690  -0.4969
 7J4  O31  O  O      0  -0.481   0.3753   1.5065  -1.1106
 7J4  N32  N  NH2    0  -0.792  -1.5127   0.5246   1.6087
 7J4  H18  H  HCH1   0   0.223  -2.1135   1.5626  -0.0740
 7J4  H19  H  HCH2   0   0.246  -1.1816  -1.3110  -0.4797
 7J4  H20  H  HCH2   0   0.267  -1.7059  -0.2063  -1.7414
 7J4  H21  H  HNH1   0   0.411   0.9503  -1.5813  -0.8261
 7J4  H22  H  HCH3   0   0.229   1.8400   0.4015   1.5618
 7J4  H23  H  HCH3   0   0.237   3.5071   0.7839   1.9621
 7J4  H24  H  HCH3   0   0.238   2.6634   1.7372   0.7405
 7J4  H25  H  HCH3   0   0.236   3.8246  -2.3230  -0.1330
 7J4  H26  H  HCH3   0   0.236   4.1725  -1.6413   1.4553
 7J4  H27  H  HCH3   0   0.235   2.5151  -2.0263   1.0225
 7J4  H28  H  HCH3   0   0.238   4.5292   1.2799  -0.8964
 7J4  H29  H  HCH3   0   0.235   5.3826   0.2893   0.2852
 7J4  H30  H  HCH3   0   0.238   4.9848  -0.3853  -1.2924
 7J4  H31  H  HNH2   0   0.330  -1.5198  -0.4163   1.9806
 7J4  OXT  O  OC    -1  -0.620  -4.1429   0.1699  -0.8042
 7J4  H2   H  HNH2   0   0.335  -0.5502   0.8380   1.6063

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  deloc   1.245  0.020  1.245
 7J4  C02  C22  single  1.546  0.020  1.546
 7J4  N32  C22  single  1.450  0.020  1.450
 7J4  C23  C22  single  1.540  0.020  1.540
 7J4  C23  C24  single  1.509  0.020  1.509
 7J4  C24  N25  single  1.350  0.020  1.350
 7J4  C24  O31  double  1.219  0.020  1.219
 7J4  C30  C27  single  1.521  0.020  1.521
 7J4  N25  O26  single  1.360  0.020  1.360
 7J4  C28  C27  single  1.522  0.020  1.522
 7J4  C27  O26  single  1.450  0.020  1.450
 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  deloc   1.248  0.020  1.248
 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  115.53  3.000
 7J4  OXT  C02  O01  126.91  3.000
 7J4  C22  C02  O01  117.54  3.000
 7J4  H18  C22  N32  107.82  3.000
 7J4  H18  C22  C23  107.42  3.000
 7J4  N32  C22  C23  114.45  3.000
 7J4  H18  C22  C02  107.60  3.000
 7J4  C23  C22  C02  107.76  3.000
 7J4  N32  C22  C02  111.52  3.000
 7J4  H20  C23  H19  106.93  3.000
 7J4  H20  C23  C24  107.55  3.000
 7J4  H19  C23  C24  111.19  3.000
 7J4  H20  C23  C22  109.53  3.000
 7J4  H19  C23  C22  109.56  3.000
 7J4  C24  C23  C22  111.93  3.000
 7J4  O31  C24  N25  123.29  3.000
 7J4  O31  C24  C23  123.06  3.000
 7J4  N25  C24  C23  113.63  3.000
 7J4  H21  N25  O26  115.02  3.000
 7J4  H21  N25  C24  120.92  3.000
 7J4  O26  N25  C24  119.37  3.000
 7J4  C27  O26  N25  113.22  3.000
 7J4  C30  C27  C29  110.66  3.000
 7J4  C29  C27  C28  111.16  3.000
 7J4  C30  C27  C28  110.59  3.000
 7J4  C29  C27  O26  109.79  3.000
 7J4  C28  C27  O26  111.16  3.000
 7J4  C30  C27  O26  103.23  3.000
 7J4  H24  C28  H23  108.02  3.000
 7J4  H24  C28  H22  108.57  3.000
 7J4  H23  C28  H22  107.24  3.000
 7J4  H24  C28  C27  111.30  3.000
 7J4  H23  C28  C27  109.58  3.000
 7J4  H22  C28  C27  111.96  3.000
 7J4  H27  C29  H26  107.18  3.000
 7J4  H27  C29  H25  108.49  3.000
 7J4  H26  C29  H25  107.81  3.000
 7J4  H27  C29  C27  112.01  3.000
 7J4  H26  C29  C27  110.13  3.000
 7J4  H25  C29  C27  111.05  3.000
 7J4  H30  C30  H29  107.74  3.000
 7J4  H30  C30  H28  108.51  3.000
 7J4  H29  C30  H28  107.84  3.000
 7J4  H30  C30  C27  111.46  3.000
 7J4  H29  C30  C27  109.82  3.000
 7J4  H28  C30  C27  111.35  3.000
 7J4  H2   N32  H31  107.18  3.000
 7J4  H2   N32  C22  110.89  3.000
 7J4  H31  N32  C22  109.72  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  Var_01    N25  C24  C23  C22   127.80  30.0  3
 7J4  Var_02    C30  C27  O26  N25  -176.39  30.0  3
 7J4  Var_03    H28  C30  C27  O26    62.73  30.0  3
 7J4  Var_04    H22  C28  C27  O26    65.46  30.0  3
 7J4  Var_05    H25  C29  C27  O26    56.52  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

