# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Apr 21 21:55:40 2020
#   Inital geometry file: a 94 line input string
#   Ligand name: N-(2,6-dimethylphenyl)-N~2~,N~2~-diethylglycinamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCN(CC)CC(=O)Nc1c(C)cccc1C
#
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
 LQZ  LQZ  N-(2,6-dimethylphenyl)-N~2~,N~2~-diethylglycinamide  ligand  39  17  .  2021-08-12  2021-08-12  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_LQZ
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
 LQZ  C     C  C     0   0.514   0.5601  -0.1651   0.2636
 LQZ  N     N  NT    0  -0.403   2.9592   0.2001  -0.1031
 LQZ  O     O  O     0  -0.464   0.5303  -1.1734  -0.4160
 LQZ  CA    C  CH2   0  -0.422   1.8505   0.4584   0.7744
 LQZ  CAA   C  CH3   0  -0.662   3.6044   0.3533  -2.4876
 LQZ  CAB   C  CH3   0  -0.666   4.5555  -0.8565   1.4714
 LQZ  CAF   C  CR16  0  -0.227  -4.4438  -0.6865  -0.3244
 LQZ  CAG   C  CR16  0  -0.338  -3.6985  -1.4560   0.5543
 LQZ  CAH   C  CR16  0  -0.341  -3.9012   0.4693  -0.8655
 LQZ  CAI   C  CH2   0  -0.286   2.8891   1.0036  -1.3159
 LQZ  CAJ   C  CH2   0  -0.286   4.2396   0.3306   0.5768
 LQZ  NAL   N  NH1   0  -0.739  -0.5552   0.4826   0.6732
 LQZ  CAN   C  CR6   0   0.111  -2.4013  -1.0906   0.9067
 LQZ  CAO   C  CR6   0   0.091  -2.6059   0.8620  -0.5454
 LQZ  CAP   C  CR6   0   0.228  -1.8667   0.0698   0.3394
 LQZ  HA    H  HCH2  0   0.227   1.6986   1.5334   0.9724
 LQZ  HAA   H  HCH2  0   0.281   2.0386   0.0039   1.7523
 LQZ  HAAA  H  HCH3  0   0.223   3.1481  -0.6081  -2.7234
 LQZ  HAAB  H  HCH3  0   0.224   3.5400   0.9887  -3.3718
 LQZ  HAAC  H  HCH3  0   0.223   4.6632   0.1845  -2.2873
 LQZ  HAB   H  HCH3  0   0.223   3.8320  -0.9770   2.2784
 LQZ  HABA  H  HCH3  0   0.224   4.5688  -1.7804   0.8929
 LQZ  HABB  H  HCH3  0   0.228   5.5350  -0.7310   1.9339
 LQZ  HAC   H  HCH3  0   0.250  -0.9221  -2.5847   1.3608
 LQZ  HACA  H  HCH3  0   0.241  -1.0369  -1.3111   2.5623
 LQZ  HACB  H  HCH3  0   0.248  -2.2875  -2.5507   2.4702
 LQZ  HAD   H  HCH3  0   0.249  -1.8567   2.8792  -0.3746
 LQZ  HADA  H  HCH3  0   0.245  -1.0452   1.9175  -1.5973
 LQZ  HADB  H  HCH3  0   0.251  -2.6718   2.5298  -1.8925
 LQZ  HAF   H  HCR6  0   0.253  -5.4520  -0.9832  -0.5833
 LQZ  HAG   H  HCR6  0   0.248  -4.1308  -2.3510   0.9851
 LQZ  HAH   H  HCR6  0   0.249  -4.4847   1.0705  -1.5518
 LQZ  HAI   H  HCH2  0   0.228   1.8399   1.1340  -1.5912
 LQZ  HAIA  H  HCH2  0   0.202   3.2797   2.0195  -1.1454
 LQZ  HAJ   H  HCH2  0   0.233   5.0200   0.4017  -0.1824
 LQZ  HAJA  H  HCH2  0   0.198   4.2947   1.2661   1.1574
 LQZ  HNAL  H  HNH1  0   0.404  -0.4432   1.3807   1.1199
 LQZ  CAC   C  CH3   0  -0.735  -1.6213  -1.9255   1.8778
 LQZ  CAD   C  CH3   0  -0.728  -2.0140   2.1094  -1.1336

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
 LQZ  C    O     double    1.216  0.020  1.216
 LQZ  C    CA    single    1.521  0.020  1.521
 LQZ  C    NAL   single    1.353  0.020  1.353
 LQZ  N    CA    single    1.437  0.020  1.437
 LQZ  N    CAI   single    1.457  0.020  1.457
 LQZ  N    CAJ   single    1.456  0.020  1.456
 LQZ  CAA  CAI   single    1.519  0.020  1.519
 LQZ  CAB  CAJ   single    1.520  0.020  1.520
 LQZ  CAC  CAN   single    1.499  0.020  1.499
 LQZ  CAD  CAO   single    1.501  0.020  1.501
 LQZ  CAF  CAG   aromatic  1.386  0.020  1.386
 LQZ  CAF  CAH   aromatic  1.387  0.020  1.387
 LQZ  CAG  CAN   aromatic  1.393  0.020  1.393
 LQZ  CAH  CAO   aromatic  1.391  0.020  1.391
 LQZ  NAL  CAP   single    1.415  0.020  1.415
 LQZ  CAN  CAP   aromatic  1.398  0.020  1.398
 LQZ  CAO  CAP   aromatic  1.399  0.020  1.399
 LQZ  CA   HA    single    0.970  0.020  1.090
 LQZ  CA   HAA   single    0.970  0.020  1.090
 LQZ  CAA  HAAA  single    0.970  0.020  1.090
 LQZ  CAA  HAAB  single    0.970  0.020  1.090
 LQZ  CAA  HAAC  single    0.970  0.020  1.090
 LQZ  CAB  HAB   single    0.970  0.020  1.090
 LQZ  CAB  HABA  single    0.970  0.020  1.090
 LQZ  CAB  HABB  single    0.970  0.020  1.090
 LQZ  CAC  HAC   single    0.970  0.020  1.090
 LQZ  CAC  HACA  single    0.970  0.020  1.090
 LQZ  CAC  HACB  single    0.970  0.020  1.090
 LQZ  CAD  HAD   single    0.970  0.020  1.090
 LQZ  CAD  HADA  single    0.970  0.020  1.090
 LQZ  CAD  HADB  single    0.970  0.020  1.090
 LQZ  CAF  HAF   single    0.930  0.020  1.080
 LQZ  CAG  HAG   single    0.930  0.020  1.080
 LQZ  CAH  HAH   single    0.930  0.020  1.080
 LQZ  CAI  HAI   single    0.970  0.020  1.090
 LQZ  CAI  HAIA  single    0.970  0.020  1.090
 LQZ  CAJ  HAJ   single    0.970  0.020  1.090
 LQZ  CAJ  HAJA  single    0.970  0.020  1.090
 LQZ  NAL  HNAL  single    0.860  0.020  1.020

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
 LQZ  NAL   C    CA    113.66  3.000
 LQZ  NAL   C    O     123.07  3.000
 LQZ  CA    C    O     123.24  3.000
 LQZ  CAJ   N    CAI   112.44  3.000
 LQZ  CAJ   N    CA    112.16  3.000
 LQZ  CAI   N    CA    111.85  3.000
 LQZ  HAA   CA   HA    105.54  3.000
 LQZ  HAA   CA   N     109.77  3.000
 LQZ  HA    CA   N     113.00  3.000
 LQZ  HAA   CA   C     106.00  3.000
 LQZ  HA    CA   C     110.04  3.000
 LQZ  N     CA   C     112.06  3.000
 LQZ  HAAC  CAA  HAAB  107.24  3.000
 LQZ  HAAC  CAA  HAAA  108.03  3.000
 LQZ  HAAB  CAA  HAAA  108.28  3.000
 LQZ  HAAC  CAA  CAI   112.44  3.000
 LQZ  HAAB  CAA  CAI   110.37  3.000
 LQZ  HAAA  CAA  CAI   110.33  3.000
 LQZ  HABB  CAB  HABA  108.16  3.000
 LQZ  HABB  CAB  HAB   107.14  3.000
 LQZ  HABA  CAB  HAB   107.89  3.000
 LQZ  HABB  CAB  CAJ   110.27  3.000
 LQZ  HABA  CAB  CAJ   110.62  3.000
 LQZ  HAB   CAB  CAJ   112.59  3.000
 LQZ  HAF   CAF  CAH   119.97  3.000
 LQZ  HAF   CAF  CAG   120.03  3.000
 LQZ  CAH   CAF  CAG   119.99  3.000
 LQZ  HAG   CAG  CAN   119.19  3.000
 LQZ  HAG   CAG  CAF   119.76  3.000
 LQZ  CAN   CAG  CAF   121.04  3.000
 LQZ  HAH   CAH  CAO   119.40  3.000
 LQZ  HAH   CAH  CAF   119.94  3.000
 LQZ  CAO   CAH  CAF   120.66  3.000
 LQZ  HAIA  CAI  HAI   105.63  3.000
 LQZ  HAIA  CAI  CAA   110.31  3.000
 LQZ  HAI   CAI  CAA   108.00  3.000
 LQZ  HAIA  CAI  N     111.27  3.000
 LQZ  HAI   CAI  N     108.78  3.000
 LQZ  CAA   CAI  N     112.55  3.000
 LQZ  HAJA  CAJ  HAJ   105.99  3.000
 LQZ  HAJA  CAJ  CAB   110.02  3.000
 LQZ  HAJ   CAJ  CAB   108.17  3.000
 LQZ  HAJA  CAJ  N     111.48  3.000
 LQZ  HAJ   CAJ  N     108.06  3.000
 LQZ  CAB   CAJ  N     112.82  3.000
 LQZ  HNAL  NAL  CAP   117.83  3.000
 LQZ  HNAL  NAL  C     117.94  3.000
 LQZ  CAP   NAL  C     123.57  3.000
 LQZ  CAP   CAN  CAG   118.11  3.000
 LQZ  CAP   CAN  CAC   121.74  3.000
 LQZ  CAG   CAN  CAC   120.14  3.000
 LQZ  CAP   CAO  CAH   118.54  3.000
 LQZ  CAP   CAO  CAD   120.67  3.000
 LQZ  CAH   CAO  CAD   120.78  3.000
 LQZ  CAO   CAP  CAN   121.64  3.000
 LQZ  CAO   CAP  NAL   118.28  3.000
 LQZ  CAN   CAP  NAL   120.06  3.000
 LQZ  HACB  CAC  HACA  108.06  3.000
 LQZ  HACB  CAC  HAC   107.64  3.000
 LQZ  HACA  CAC  HAC   107.13  3.000
 LQZ  HACB  CAC  CAN   110.72  3.000
 LQZ  HACA  CAC  CAN   111.83  3.000
 LQZ  HAC   CAC  CAN   111.27  3.000
 LQZ  HADB  CAD  HADA  107.95  3.000
 LQZ  HADB  CAD  HAD   107.40  3.000
 LQZ  HADA  CAD  HAD   106.94  3.000
 LQZ  HADB  CAD  CAO   110.84  3.000
 LQZ  HADA  CAD  CAO   111.76  3.000
 LQZ  HAD   CAD  CAO   111.73  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
 LQZ  CONST_01  CAP   CAN  CAG  CAF     0.00   0.0  0
 LQZ  CONST_02  CAP   CAO  CAH  CAF     0.00   0.0  0
 LQZ  CONST_03  CAO   CAH  CAF  CAG     0.00   0.0  0
 LQZ  CONST_04  CAO   CAP  CAN  CAG     0.00   0.0  0
 LQZ  CONST_05  CAN   CAG  CAF  CAH     0.00   0.0  0
 LQZ  CONST_06  CAN   CAP  CAO  CAH     0.00   0.0  0
 LQZ  CONST_07  CAF   CAG  CAN  CAC   180.00   0.0  0
 LQZ  CONST_08  CAO   CAP  CAN  CAC   180.00   0.0  0
 LQZ  CONST_09  CAF   CAH  CAO  CAD   180.00   0.0  0
 LQZ  CONST_10  CAN   CAP  CAO  CAD   180.00   0.0  0
 LQZ  CONST_11  NAL   CAP  CAN  CAG   180.00   0.0  0
 LQZ  CONST_12  NAL   CAP  CAO  CAH   180.00   0.0  0
 LQZ  CONST_13  HAH   CAH  CAF  CAG   180.00   0.0  0
 LQZ  CONST_14  HAG   CAG  CAF  CAH   180.00   0.0  0
 LQZ  CONST_15  HAF   CAF  CAG  CAN   180.00   0.0  0
 LQZ  CONST_19  CAP   NAL  C    O       0.00   0.0  0
 LQZ  CONST_20  CAP   NAL  C    CA    180.00   0.0  0
 LQZ  Var_01    HAC   CAC  CAN  CAG    99.73  30.0  2
 LQZ  Var_02    HAD   CAD  CAO  CAH   112.35  30.0  2
 LQZ  Var_03    CAI   N    CA   C      74.21  30.0  1
 LQZ  Var_04    O     C    CA   N      29.14  30.0  1
 LQZ  Var_05    CAA   CAI  N    CA   -153.68  30.0  3
 LQZ  Var_06    CAB   CAJ  N    CA     76.11  30.0  3
 LQZ  Var_07    HAAA  CAA  CAI  N      61.03  30.0  3
 LQZ  Var_08    HAB   CAB  CAJ  N     -62.21  30.0  3

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
 LQZ  plan-1  CAF   0.020
 LQZ  plan-1  CAG   0.020
 LQZ  plan-1  CAH   0.020
 LQZ  plan-1  NAL   0.020
 LQZ  plan-1  CAN   0.020
 LQZ  plan-1  CAO   0.020
 LQZ  plan-1  CAP   0.020
 LQZ  plan-1  HAF   0.020
 LQZ  plan-1  HAG   0.020
 LQZ  plan-1  HAH   0.020
 LQZ  plan-1  CAC   0.020
 LQZ  plan-1  CAD   0.020
 LQZ  plan-2  C     0.020
 LQZ  plan-2  O     0.020
 LQZ  plan-2  CA    0.020
 LQZ  plan-2  NAL   0.020
 LQZ  plan-2  CAP   0.020
 LQZ  plan-2  HNAL  0.020

