# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun Apr 26 14:25:05 2020
#   Inital geometry file: a 89 line input string
#   Ligand name: ethyl N-[(4-aminobenzyl)carbamoyl]glycinate
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCOC(=O)CNC(=O)NCc1ccc(N)cc1
#
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
 EA4  EA4  'ethyl N-[(4-aminobenzyl)carbamoyl]glycinate'  ligand  35  18  .  2021-08-08  2021-08-08  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_EA4
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
 EA4  C     C  C     0   0.564  -3.8731  -0.5621  -0.0604
 EA4  N     N  NH1   0  -0.694  -1.5918   0.2162  -0.2023
 EA4  O     O  O     0  -0.448  -3.5279  -1.6833  -0.3384
 EA4  CA    C  CH2   0  -0.361  -2.9333   0.6036   0.1258
 EA4  CAA   C  CH3   0  -0.689  -7.4762  -0.5060   0.2995
 EA4  OAC   O  O     0  -0.550  -0.7645   2.2822   0.2081
 EA4  CAE   C  CR16  0  -0.314   5.0933  -0.3911  -1.1271
 EA4  CAF   C  CR16  0  -0.312   4.5647  -0.6954   1.1939
 EA4  CAG   C  CR16  0  -0.295   3.9443   0.3713  -1.2775
 EA4  CAH   C  CR16  0  -0.279   3.4239   0.0685   1.0273
 EA4  CAI   C  CH2   0  -0.182  -6.1541  -1.1913   0.0569
 EA4  CAK   C  CH2   0  -0.320   1.8405   1.4366  -0.3800
 EA4  NAM   N  NH1   0  -0.675   0.6675   0.5889  -0.2968
 EA4  OAN   O  O2    0  -0.452  -5.1220  -0.1912   0.1426
 EA4  CAO   C  C     0   0.753  -0.5709   1.1054  -0.0816
 EA4  CAQ   C  CR6   0   0.290   5.4247  -0.9426   0.1144
 EA4  CAR   C  CR6   0   0.041   3.0910   0.6203  -0.2091
 EA4  HN    H  HNH1  0   0.395  -1.3978  -0.7706  -0.2718
 EA4  HA    H  HCH2  0   0.280  -3.2742   1.4305  -0.5027
 EA4  HAA   H  HCH2  0   0.277  -3.0306   0.9459   1.1630
 EA4  HAAA  H  HCH3  0   0.242  -8.2747  -1.2450   0.2459
 EA4  HAAB  H  HCH3  0   0.238  -7.5134  -0.0438   1.2859
 EA4  HAAC  H  HCH3  0   0.238  -7.6767   0.2578  -0.4517
 EA4  HNAB  H  HNH2  0   0.378   7.2698  -1.6020  -0.4097
 EA4  HNAA  H  HNH2  0   0.378   6.9016  -1.8111   1.2001
 EA4  HAE   H  HCR6  0   0.253   5.7390  -0.5631  -1.9804
 EA4  HAF   H  HCR6  0   0.254   4.8016  -1.1031   2.1701
 EA4  HAG   H  HCR6  0   0.246   3.7139   0.7846  -2.2530
 EA4  HAH   H  HCR6  0   0.246   2.7816   0.2452   1.8829
 EA4  HAI   H  HCH2  0   0.240  -5.9716  -1.9649   0.8050
 EA4  HAIA  H  HCH2  0   0.240  -6.1297  -1.6596  -0.9286
 EA4  HAK   H  HCH2  0   0.237   1.8799   1.9743  -1.3340
 EA4  HAKA  H  HCH2  0   0.249   1.7739   2.1913   0.4043
 EA4  HNAM  H  HNH1  0   0.390   0.7387  -0.3169  -0.7333
 EA4  NAB   N  NH2   0  -0.858   6.5346  -1.7477   0.2638

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
 EA4  C    O     double    1.206  0.020  1.206
 EA4  C    CA    single    1.509  0.020  1.509
 EA4  C    OAN   single    1.318  0.020  1.318
 EA4  N    CA    single    1.434  0.020  1.434
 EA4  N    CAO   single    1.359  0.020  1.359
 EA4  CAA  CAI   single    1.509  0.020  1.509
 EA4  NAB  CAQ   single    1.379  0.020  1.379
 EA4  OAC  CAO   double    1.227  0.020  1.227
 EA4  CAE  CAG   aromatic  1.387  0.020  1.387
 EA4  CAE  CAQ   aromatic  1.398  0.020  1.398
 EA4  CAF  CAH   aromatic  1.383  0.020  1.383
 EA4  CAF  CAQ   aromatic  1.402  0.020  1.402
 EA4  CAG  CAR   aromatic  1.390  0.020  1.390
 EA4  CAH  CAR   aromatic  1.394  0.020  1.394
 EA4  CAI  OAN   single    1.440  0.020  1.440
 EA4  CAK  NAM   single    1.450  0.020  1.450
 EA4  CAK  CAR   single    1.503  0.020  1.503
 EA4  NAM  CAO   single    1.359  0.020  1.359
 EA4  N    HN    single    0.860  0.020  1.020
 EA4  CA   HA    single    0.970  0.020  1.090
 EA4  CA   HAA   single    0.970  0.020  1.090
 EA4  CAA  HAAA  single    0.970  0.020  1.090
 EA4  CAA  HAAB  single    0.970  0.020  1.090
 EA4  CAA  HAAC  single    0.970  0.020  1.090
 EA4  NAB  HNAB  single    0.890  0.020  1.040
 EA4  NAB  HNAA  single    0.890  0.020  1.040
 EA4  CAE  HAE   single    0.930  0.020  1.080
 EA4  CAF  HAF   single    0.930  0.020  1.080
 EA4  CAG  HAG   single    0.930  0.020  1.080
 EA4  CAH  HAH   single    0.930  0.020  1.080
 EA4  CAI  HAI   single    0.970  0.020  1.090
 EA4  CAI  HAIA  single    0.970  0.020  1.090
 EA4  CAK  HAK   single    0.970  0.020  1.090
 EA4  CAK  HAKA  single    0.970  0.020  1.090
 EA4  NAM  HNAM  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
 EA4  OAN   C    CA    110.71  3.000
 EA4  OAN   C    O     124.63  3.000
 EA4  CA    C    O     124.65  3.000
 EA4  HN    N    CAO   120.13  3.000
 EA4  HN    N    CA    117.40  3.000
 EA4  CAO   N    CA    120.36  3.000
 EA4  HAA   CA   HA    106.26  3.000
 EA4  HAA   CA   N     112.56  3.000
 EA4  HA    CA   N     111.38  3.000
 EA4  HAA   CA   C     107.61  3.000
 EA4  HA    CA   C     108.61  3.000
 EA4  N     CA   C     110.22  3.000
 EA4  HAAC  CAA  HAAB  108.68  3.000
 EA4  HAAC  CAA  HAAA  107.85  3.000
 EA4  HAAB  CAA  HAAA  107.89  3.000
 EA4  HAAC  CAA  CAI   111.64  3.000
 EA4  HAAB  CAA  CAI   111.60  3.000
 EA4  HAAA  CAA  CAI   109.04  3.000
 EA4  HAE   CAE  CAQ   119.68  3.000
 EA4  HAE   CAE  CAG   119.70  3.000
 EA4  CAQ   CAE  CAG   120.62  3.000
 EA4  HAF   CAF  CAQ   119.53  3.000
 EA4  HAF   CAF  CAH   119.76  3.000
 EA4  CAQ   CAF  CAH   120.70  3.000
 EA4  HAG   CAG  CAR   119.52  3.000
 EA4  HAG   CAG  CAE   118.89  3.000
 EA4  CAR   CAG  CAE   121.58  3.000
 EA4  HAH   CAH  CAR   119.59  3.000
 EA4  HAH   CAH  CAF   118.92  3.000
 EA4  CAR   CAH  CAF   121.49  3.000
 EA4  HAIA  CAI  HAI   108.12  3.000
 EA4  HAIA  CAI  OAN   109.62  3.000
 EA4  HAI   CAI  OAN   109.37  3.000
 EA4  HAIA  CAI  CAA   111.08  3.000
 EA4  HAI   CAI  CAA   110.99  3.000
 EA4  OAN   CAI  CAA   107.64  3.000
 EA4  HAKA  CAK  HAK   106.78  3.000
 EA4  HAKA  CAK  CAR   110.17  3.000
 EA4  HAK   CAK  CAR   109.61  3.000
 EA4  HAKA  CAK  NAM   108.30  3.000
 EA4  HAK   CAK  NAM   111.47  3.000
 EA4  CAR   CAK  NAM   110.43  3.000
 EA4  HNAM  NAM  CAO   118.33  3.000
 EA4  HNAM  NAM  CAK   116.32  3.000
 EA4  CAO   NAM  CAK   121.61  3.000
 EA4  CAI   OAN  C     118.33  3.000
 EA4  NAM   CAO  OAC   123.07  3.000
 EA4  NAM   CAO  N     114.94  3.000
 EA4  OAC   CAO  N     121.99  3.000
 EA4  CAF   CAQ  CAE   117.94  3.000
 EA4  CAF   CAQ  NAB   120.87  3.000
 EA4  CAE   CAQ  NAB   121.14  3.000
 EA4  CAK   CAR  CAH   120.96  3.000
 EA4  CAK   CAR  CAG   121.38  3.000
 EA4  CAH   CAR  CAG   117.65  3.000
 EA4  HNAA  NAB  HNAB  111.37  3.000
 EA4  HNAA  NAB  CAQ   115.50  3.000
 EA4  HNAB  NAB  CAQ   115.49  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
 EA4  CONST_01  CAH   CAR  CAG  CAE     0.00   0.0  0
 EA4  CONST_02  CAH   CAF  CAQ  CAE     0.00   0.0  0
 EA4  CONST_03  CAG   CAR  CAH  CAF     0.00   0.0  0
 EA4  CONST_04  CAG   CAE  CAQ  CAF     0.00   0.0  0
 EA4  CONST_05  CAR   CAG  CAE  CAQ     0.00   0.0  0
 EA4  CONST_06  CAR   CAH  CAF  CAQ     0.00   0.0  0
 EA4  CONST_07  CAG   CAE  CAQ  NAB   180.00   0.0  0
 EA4  CONST_08  CAH   CAF  CAQ  NAB   180.00   0.0  0
 EA4  CONST_09  CAK   CAR  CAG  CAE   180.00   0.0  0
 EA4  CONST_10  CAK   CAR  CAH  CAF   180.00   0.0  0
 EA4  CONST_11  HAF   CAF  CAQ  CAE   180.00   0.0  0
 EA4  CONST_12  HAE   CAE  CAQ  CAF   180.00   0.0  0
 EA4  CONST_13  HAH   CAH  CAR  CAG   180.00   0.0  0
 EA4  CONST_14  HAG   CAG  CAR  CAH   180.00   0.0  0
 EA4  CONST_17  OAC   CAO  N    CA      0.00   0.0  0
 EA4  CONST_18  CAK   NAM  CAO  OAC     0.00   0.0  0
 EA4  CONST_19  CAK   NAM  CAO  N     180.00   0.0  0
 EA4  CONST_20  NAM   CAO  N    CA    180.00   0.0  0
 EA4  CONST_21  HN    N    CAO  OAC   180.00   0.0  0
 EA4  CONST_22  HNAM  NAM  CAO  OAC   180.00   0.0  0
 EA4  Var_01    NAM   CAK  CAR  CAG   108.54  30.0  2
 EA4  Var_02    CAR   CAK  NAM  CAO   163.10  30.0  1
 EA4  Var_03    CAO   N    CA   C    -178.72  30.0  1
 EA4  Var_04    CAA   CAI  OAN  C    -178.87  30.0  1
 EA4  Var_05    O     C    CA   N       5.61  30.0  1
 EA4  Var_06    HAAA  CAA  CAI  OAN  -179.65  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
 EA4  plan-1  CAE   0.020
 EA4  plan-1  CAF   0.020
 EA4  plan-1  CAG   0.020
 EA4  plan-1  CAH   0.020
 EA4  plan-1  CAK   0.020
 EA4  plan-1  CAQ   0.020
 EA4  plan-1  CAR   0.020
 EA4  plan-1  HAE   0.020
 EA4  plan-1  HAF   0.020
 EA4  plan-1  HAG   0.020
 EA4  plan-1  HAH   0.020
 EA4  plan-1  NAB   0.020
 EA4  plan-2  N     0.020
 EA4  plan-2  CA    0.020
 EA4  plan-2  OAC   0.020
 EA4  plan-2  CAK   0.020
 EA4  plan-2  NAM   0.020
 EA4  plan-2  CAO   0.020
 EA4  plan-2  HN    0.020
 EA4  plan-2  HNAM  0.020
 EA4  plan-3  CAQ   0.020
 EA4  plan-3  HNAB  0.020
 EA4  plan-3  HNAA  0.020
 EA4  plan-3  NAB   0.020
 EA4  plan-4  C     0.020
 EA4  plan-4  O     0.020
 EA4  plan-4  CA    0.020
 EA4  plan-4  OAN   0.020

