# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon Apr 27 14:31:39 2020
#   Inital geometry file: a 71 line input string
#   Ligand name: N,N-diethyl-L-asparagine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCN(CC)C(=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
 7CC  7CC  'N,N-diethyl-L-asparagine '  L-peptide  29  13  .  2022-07-23  2022-11-17
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_7CC
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
 7CC  O01  O  O     0  -0.436   3.7979  -0.0315   0.9132
 7CC  C02  C  C     0   0.545   3.0254   0.1901   0.0166
 7CC  C22  C  CH1   0  -0.209   1.7702  -0.6146  -0.2614
 7CC  C23  C  CH2   0  -0.617   0.5485   0.2450   0.1049
 7CC  C24  C  C     0   0.593  -0.7552  -0.3827  -0.3621
 7CC  N25  N  NT    0  -0.447  -1.8993   0.2328  -0.0069
 7CC  C26  C  CH2   0  -0.334  -1.9668   1.4560   0.7791
 7CC  C27  C  CH3   0  -0.654  -2.0111   2.7100  -0.0808
 7CC  C28  C  CH2   0  -0.318  -3.1720  -0.3317  -0.4361
 7CC  C29  C  CH3   0  -0.656  -3.7024  -1.3741   0.5357
 7CC  O30  O  O     0  -0.509  -0.7547  -1.3999  -1.0479
 7CC  N31  N  NH2   0  -0.785   1.8599  -1.8834   0.4239
 7CC  H18  H  HCH1  0   0.276   1.7451  -0.8114  -1.3364
 7CC  H19  H  HCH2  0   0.279   0.5338   0.3833   1.1901
 7CC  H20  H  HCH2  0   0.285   0.6303   1.2467  -0.3270
 7CC  H21  H  HCH2  0   0.260  -2.8632   1.3977   1.3995
 7CC  H22  H  HCH2  0   0.258  -1.1311   1.5042   1.4749
 7CC  H23  H  HCH3  0   0.235  -2.0950   3.5965   0.5479
 7CC  H24  H  HCH3  0   0.230  -1.1069   2.8097  -0.6821
 7CC  H25  H  HCH3  0   0.231  -2.8670   2.6974  -0.7565
 7CC  H26  H  HCH2  0   0.245  -3.8856   0.4885  -0.5292
 7CC  H27  H  HCH2  0   0.249  -3.0632  -0.7607  -1.4308
 7CC  H28  H  HCH3  0   0.231  -3.0205  -2.2201   0.6156
 7CC  H29  H  HCH3  0   0.225  -3.8407  -0.9525   1.5323
 7CC  H30  H  HCH3  0   0.232  -4.6684  -1.7494   0.1966
 7CC  H31  H  HNH2  0   0.342   1.7935  -1.7464   1.4252
 7CC  H2   H  HNH2  0   0.356   1.0660  -2.4493   0.1570
 7CC  OXT  O  OH1   0  -0.594   3.1681   1.1954  -0.8400
 7CC  HXT  H  HOH1  0   0.482   3.9564   1.7124  -0.6168

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
 7CC  N31  C22  single  1.445  0.020  1.445
 7CC  O30  C24  double  1.227  0.020  1.227
 7CC  C22  C02  single  1.517  0.020  1.517
 7CC  C22  C23  single  1.538  0.020  1.538
 7CC  C27  C26  single  1.521  0.020  1.521
 7CC  C24  C23  single  1.520  0.020  1.520
 7CC  C24  N25  single  1.347  0.020  1.347
 7CC  C02  O01  double  1.204  0.020  1.204
 7CC  C26  N25  single  1.455  0.020  1.455
 7CC  N25  C28  single  1.457  0.020  1.457
 7CC  C28  C29  single  1.521  0.020  1.521
 7CC  C22  H18  single  0.970  0.020  1.090
 7CC  C23  H19  single  0.970  0.020  1.090
 7CC  C23  H20  single  0.970  0.020  1.090
 7CC  C26  H21  single  0.970  0.020  1.090
 7CC  C26  H22  single  0.970  0.020  1.090
 7CC  C27  H23  single  0.970  0.020  1.090
 7CC  C27  H24  single  0.970  0.020  1.090
 7CC  C27  H25  single  0.970  0.020  1.090
 7CC  C28  H26  single  0.970  0.020  1.090
 7CC  C28  H27  single  0.970  0.020  1.090
 7CC  C29  H28  single  0.970  0.020  1.090
 7CC  C29  H29  single  0.970  0.020  1.090
 7CC  C29  H30  single  0.970  0.020  1.090
 7CC  N31  H31  single  0.890  0.020  1.040
 7CC  N31  H2   single  0.890  0.020  1.040
 7CC  C02  OXT  single  1.328  0.020  1.328
 7CC  OXT  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
 7CC  OXT  C02  C22  111.85  3.000
 7CC  OXT  C02  O01  123.41  3.000
 7CC  C22  C02  O01  124.74  3.000
 7CC  H18  C22  N31  108.05  3.000
 7CC  H18  C22  C23  108.45  3.000
 7CC  N31  C22  C23  115.28  3.000
 7CC  H18  C22  C02  107.15  3.000
 7CC  C23  C22  C02  108.49  3.000
 7CC  N31  C22  C02  109.12  3.000
 7CC  H20  C23  H19  106.07  3.000
 7CC  H20  C23  C24  108.72  3.000
 7CC  H19  C23  C24  110.20  3.000
 7CC  H20  C23  C22  111.00  3.000
 7CC  H19  C23  C22  108.51  3.000
 7CC  C24  C23  C22  112.16  3.000
 7CC  O30  C24  N25  121.78  3.000
 7CC  N25  C24  C23  117.31  3.000
 7CC  O30  C24  C23  120.91  3.000
 7CC  C28  N25  C26  116.37  3.000
 7CC  C28  N25  C24  119.16  3.000
 7CC  C26  N25  C24  124.46  3.000
 7CC  H22  C26  H21  105.64  3.000
 7CC  H22  C26  C27  110.31  3.000
 7CC  H21  C26  C27  109.96  3.000
 7CC  H22  C26  N25  110.29  3.000
 7CC  H21  C26  N25  107.46  3.000
 7CC  C27  C26  N25  112.88  3.000
 7CC  H25  C27  H24  108.07  3.000
 7CC  H25  C27  H23  107.84  3.000
 7CC  H24  C27  H23  107.91  3.000
 7CC  H25  C27  C26  111.32  3.000
 7CC  H24  C27  C26  111.28  3.000
 7CC  H23  C27  C26  110.29  3.000
 7CC  H27  C28  H26  106.47  3.000
 7CC  H27  C28  C29  110.40  3.000
 7CC  H26  C28  C29  109.98  3.000
 7CC  H27  C28  N25  109.55  3.000
 7CC  H26  C28  N25  107.77  3.000
 7CC  C29  C28  N25  112.46  3.000
 7CC  H30  C29  H29  107.75  3.000
 7CC  H30  C29  H28  108.06  3.000
 7CC  H29  C29  H28  108.21  3.000
 7CC  H30  C29  C28  110.26  3.000
 7CC  H29  C29  C28  111.29  3.000
 7CC  H28  C29  C28  111.15  3.000
 7CC  H2   N31  H31  106.58  3.000
 7CC  H2   N31  C22  108.52  3.000
 7CC  H31  N31  C22  110.25  3.000
 7CC  HXT  OXT  C02  110.04  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
 7CC  CONST_01  C26  N25  C24  C23    0.00   0.0  0
 7CC  CONST_02  C28  N25  C24  C23  180.00   0.0  0
 7CC  CONST_03  O30  C24  N25  C26  180.00   0.0  0
 7CC  CONST_04  O30  C24  N25  C28    0.00   0.0  0
 7CC  CONST_05  HXT  OXT  C02  O01    0.00   0.0  0
 7CC  Var_01    O30  C24  C23  C22   -5.75  30.0  1
 7CC  Var_02    C27  C26  N25  C24   92.44  30.0  2
 7CC  Var_03    C29  C28  N25  C24   87.55  30.0  3
 7CC  Var_04    H23  C27  C26  N25  178.09  30.0  3
 7CC  Var_05    H28  C29  C28  N25  -61.95  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
 7CC  chir_01  C22  N31  C02  C23  positiv

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
 7CC  plan-1  C23  0.020
 7CC  plan-1  C24  0.020
 7CC  plan-1  N25  0.020
 7CC  plan-1  C26  0.020
 7CC  plan-1  C28  0.020
 7CC  plan-1  O30  0.020
 7CC  plan-2  O01  0.020
 7CC  plan-2  C02  0.020
 7CC  plan-2  C22  0.020
 7CC  plan-2  OXT  0.020
 7CC  plan-2  HXT  0.020

