# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon Apr 13 11:45:25 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  28  13  .  2022-07-23  2023-02-02
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND (side chain)
;

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  -0.604   3.6460  -0.0277   1.0465
 7CC  C02  C  C      0   0.402   2.9962   0.2385   0.0169
 7CC  C22  C  CH1    0  -0.191   1.7552  -0.6337  -0.2858
 7CC  C23  C  CH2    0  -0.610   0.5163   0.1873   0.1003
 7CC  C24  C  C      0   0.579  -0.7953  -0.4275  -0.3560
 7CC  N25  N  NT     0  -0.446  -1.9362   0.2043  -0.0051
 7CC  C26  C  CH2    0  -0.329  -1.9901   1.4257   0.7826
 7CC  C27  C  CH3    0  -0.654  -2.0271   2.6833  -0.0730
 7CC  C28  C  CH2    0  -0.315  -3.2143  -0.3436  -0.4359
 7CC  C29  C  CH3    0  -0.655  -3.7615  -1.3819   0.5316
 7CC  O30  O  O      0  -0.515  -0.8179  -1.4523  -1.0313
 7CC  N31  N  NH2    0  -0.801   1.8577  -1.9225   0.3725
 7CC  H18  H  HCH1   0   0.207   1.7254  -0.7981  -1.3669
 7CC  H19  H  HCH2   0   0.258   0.5067   0.3181   1.1876
 7CC  H20  H  HCH2   0   0.264   0.5981   1.1938  -0.3224
 7CC  H21  H  HCH2   0   0.255  -2.8840   1.3755   1.4079
 7CC  H22  H  HCH2   0   0.256  -1.1492   1.4655   1.4726
 7CC  H23  H  HCH3   0   0.233  -2.1008   3.5695   0.5576
 7CC  H24  H  HCH3   0   0.230  -1.1235   2.7756  -0.6764
 7CC  H25  H  HCH3   0   0.229  -2.8847   2.6810  -0.7467
 7CC  H26  H  HCH2   0   0.242  -3.9187   0.4847  -0.5296
 7CC  H27  H  HCH2   0   0.246  -3.1097  -0.7732  -1.4311
 7CC  H28  H  HCH3   0   0.230  -3.0883  -2.2347   0.6132
 7CC  H29  H  HCH3   0   0.224  -3.8984  -0.9600   1.5283
 7CC  H30  H  HCH3   0   0.229  -4.7301  -1.7469   0.1882
 7CC  H31  H  HNH2   0   0.324   2.1068  -1.7735   1.3418
 7CC  H2   H  HNH2   0   0.333   0.9644  -2.3952   0.3562
 7CC  OXT  O  OC    -1  -0.619   3.2179   1.1709  -0.7818

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  1.451  0.020  1.451
 7CC  O30  C24  double  1.228  0.020  1.228
 7CC  C22  C02  single  1.547  0.020  1.547
 7CC  C22  C23  single  1.536  0.020  1.536
 7CC  C27  C26  single  1.522  0.020  1.522
 7CC  C24  C23  single  1.519  0.020  1.519
 7CC  C24  N25  single  1.351  0.020  1.351
 7CC  C02  O01  deloc   1.246  0.020  1.246
 7CC  C26  N25  single  1.454  0.020  1.454
 7CC  N25  C28  single  1.456  0.020  1.456
 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  deloc   1.248  0.020  1.248

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  116.03  3.000
 7CC  OXT  C02  O01  126.58  3.000
 7CC  C22  C02  O01  117.35  3.000
 7CC  H18  C22  N31  108.48  3.000
 7CC  H18  C22  C23  107.86  3.000
 7CC  N31  C22  C23  114.70  3.000
 7CC  H18  C22  C02  107.46  3.000
 7CC  C23  C22  C02  107.25  3.000
 7CC  N31  C22  C02  110.83  3.000
 7CC  H20  C23  H19  105.91  3.000
 7CC  H20  C23  C24  108.70  3.000
 7CC  H19  C23  C24  109.82  3.000
 7CC  H20  C23  C22  109.53  3.000
 7CC  H19  C23  C22  108.70  3.000
 7CC  C24  C23  C22  113.88  3.000
 7CC  O30  C24  N25  121.19  3.000
 7CC  N25  C24  C23  117.53  3.000
 7CC  O30  C24  C23  121.27  3.000
 7CC  C28  N25  C26  116.35  3.000
 7CC  C28  N25  C24  119.26  3.000
 7CC  C26  N25  C24  124.39  3.000
 7CC  H22  C26  H21  105.73  3.000
 7CC  H22  C26  C27  110.18  3.000
 7CC  H21  C26  C27  109.88  3.000
 7CC  H22  C26  N25  110.21  3.000
 7CC  H21  C26  N25  107.57  3.000
 7CC  C27  C26  N25  112.98  3.000
 7CC  H25  C27  H24  108.06  3.000
 7CC  H25  C27  H23  107.81  3.000
 7CC  H24  C27  H23  107.90  3.000
 7CC  H25  C27  C26  111.39  3.000
 7CC  H24  C27  C26  111.16  3.000
 7CC  H23  C27  C26  110.38  3.000
 7CC  H27  C28  H26  106.43  3.000
 7CC  H27  C28  C29  110.28  3.000
 7CC  H26  C28  C29  109.91  3.000
 7CC  H27  C28  N25  109.55  3.000
 7CC  H26  C28  N25  107.85  3.000
 7CC  C29  C28  N25  112.61  3.000
 7CC  H30  C29  H29  107.79  3.000
 7CC  H30  C29  H28  108.08  3.000
 7CC  H29  C29  H28  108.17  3.000
 7CC  H30  C29  C28  110.35  3.000
 7CC  H29  C29  C28  111.24  3.000
 7CC  H28  C29  C28  111.08  3.000
 7CC  H2   N31  H31  107.57  3.000
 7CC  H2   N31  C22  110.23  3.000
 7CC  H31  N31  C22  108.74  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  Var_01    O30  C24  C23  C22   -3.59  30.0  1
 7CC  Var_02    C27  C26  N25  C24   93.06  30.0  2
 7CC  Var_03    C29  C28  N25  C24   87.29  30.0  3
 7CC  Var_04    H23  C27  C26  N25  178.10  30.0  3
 7CC  Var_05    H28  C29  C28  N25  -61.71  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

