# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Apr 21 10:59:38 2020
#   Inital geometry file: a 82 line input string
#   Ligand name: 2-aminoethyl naphthalen-1-ylacetate
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: NCCOC(=O)Cc1cccc2ccccc12
#
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
 LLG  LLG  '2-aminoethyl naphthalen-1-ylacetate'  ligand  32  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_LLG
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
 LLG  N1    N  NH2   0  -0.799   5.0913   1.1858  -0.7433
 LLG  C4    C  CH2   0  -0.176   3.7078   0.0234   0.9136
 LLG  C5    C  CH2   0  -0.325   5.0571   0.1190   0.2434
 LLG  C6    C  CH2   0  -0.729   0.6093  -0.8138  -0.9151
 LLG  C7    C  C     0   0.611   1.4802  -0.4717   0.2726
 LLG  C10   C  CR16  0  -0.251  -1.9687   2.5605  -0.0339
 LLG  C13   C  CR66  0   0.112  -3.0131  -0.0292   0.0861
 LLG  C15   C  CR6   0   0.134  -0.8374  -0.9674  -0.5524
 LLG  C17   C  CR16  0  -0.244  -2.7431  -2.4148  -0.1454
 LLG  O6    O  O2    0  -0.459   2.7462  -0.3360  -0.0910
 LLG  C16   C  CR16  0  -0.329  -1.3911  -2.2199  -0.4919
 LLG  C18   C  CR16  0  -0.330  -3.5378  -1.3421   0.1408
 LLG  C14   C  CR66  0   0.105  -1.6508   0.1674  -0.2681
 LLG  C9    C  CR16  0  -0.332  -1.1584   1.4945  -0.3189
 LLG  C11   C  CR16  0  -0.261  -3.3167   2.3600   0.3235
 LLG  C12   C  CR16  0  -0.311  -3.8251   1.0918   0.3789
 LLG  O8    O  O     0  -0.439   1.0891  -0.3450   1.4043
 LLG  HN1   H  HNH2  0   0.353   6.0415   1.3059  -1.0683
 LLG  HN1A  H  HNH2  0   0.344   4.5597   0.9117  -1.5595
 LLG  H4    H  HCH2  0   0.239   3.7281  -0.7345   1.6997
 LLG  H4A   H  HCH2  0   0.234   3.4325   0.9814   1.3604
 LLG  H5    H  HCH2  0   0.210   5.3331  -0.8686  -0.1505
 LLG  H5A   H  HCH2  0   0.238   5.7785   0.3481   1.0305
 LLG  H6    H  HCH2  0   0.299   0.7595  -0.0564  -1.6897
 LLG  H6A   H  HCH2  0   0.316   0.9852  -1.7455  -1.3465
 LLG  H17   H  HCR6  0   0.258  -3.1433  -3.4195  -0.1063
 LLG  H16   H  HCR6  0   0.255  -0.7780  -3.0851  -0.7140
 LLG  H18   H  HCR6  0   0.256  -4.5779  -1.4825   0.4090
 LLG  H9    H  HCR6  0   0.248  -0.1301   1.6841  -0.5965
 LLG  H11   H  HCR6  0   0.258  -3.9457   3.2113   0.5491
 LLG  H12   H  HCR6  0   0.256  -4.8623   0.9284   0.6467
 LLG  H10   H  HCR6  0   0.260  -1.5719   3.5662  -0.0832

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
 LLG  N1   C5    single    1.454  0.020  1.454
 LLG  C4   C5    single    1.510  0.020  1.510
 LLG  C4   O6    single    1.436  0.020  1.436
 LLG  C6   C7    single    1.512  0.020  1.512
 LLG  C6   C15   single    1.499  0.020  1.499
 LLG  C7   O6    single    1.324  0.020  1.324
 LLG  C7   O8    double    1.204  0.020  1.204
 LLG  C10  C9    aromatic  1.369  0.020  1.369
 LLG  C10  C11   aromatic  1.409  0.020  1.409
 LLG  C13  C18   aromatic  1.415  0.020  1.415
 LLG  C13  C14   aromatic  1.421  0.020  1.421
 LLG  C13  C12   aromatic  1.415  0.020  1.415
 LLG  C15  C16   aromatic  1.371  0.020  1.371
 LLG  C15  C14   aromatic  1.425  0.020  1.425
 LLG  C17  C16   aromatic  1.409  0.020  1.409
 LLG  C17  C18   aromatic  1.365  0.020  1.365
 LLG  C14  C9    aromatic  1.416  0.020  1.416
 LLG  C11  C12   aromatic  1.367  0.020  1.367
 LLG  N1   HN1   single    0.890  0.020  1.040
 LLG  N1   HN1A  single    0.890  0.020  1.040
 LLG  C4   H4    single    0.970  0.020  1.090
 LLG  C4   H4A   single    0.970  0.020  1.090
 LLG  C5   H5    single    0.970  0.020  1.090
 LLG  C5   H5A   single    0.970  0.020  1.090
 LLG  C6   H6    single    0.970  0.020  1.090
 LLG  C6   H6A   single    0.970  0.020  1.090
 LLG  C10  H10   single    0.930  0.020  1.080
 LLG  C17  H17   single    0.930  0.020  1.080
 LLG  C16  H16   single    0.930  0.020  1.080
 LLG  C18  H18   single    0.930  0.020  1.080
 LLG  C9   H9    single    0.930  0.020  1.080
 LLG  C11  H11   single    0.930  0.020  1.080
 LLG  C12  H12   single    0.930  0.020  1.080

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
 LLG  HN1A  N1   HN1  105.45  3.000
 LLG  HN1A  N1   C5   109.66  3.000
 LLG  HN1   N1   C5   109.11  3.000
 LLG  H4A   C4   H4   108.60  3.000
 LLG  H4A   C4   O6   109.68  3.000
 LLG  H4    C4   O6   110.02  3.000
 LLG  H4A   C4   C5   110.56  3.000
 LLG  H4    C4   C5   110.29  3.000
 LLG  O6    C4   C5   107.68  3.000
 LLG  H5A   C5   H5   106.32  3.000
 LLG  H5A   C5   C4   106.48  3.000
 LLG  H5    C5   C4   109.07  3.000
 LLG  H5A   C5   N1   108.65  3.000
 LLG  H5    C5   N1   114.24  3.000
 LLG  C4    C5   N1   111.65  3.000
 LLG  H6A   C6   H6   105.27  3.000
 LLG  H6A   C6   C15  109.87  3.000
 LLG  H6    C6   C15  112.00  3.000
 LLG  H6A   C6   C7   107.75  3.000
 LLG  H6    C6   C7   108.69  3.000
 LLG  C15   C6   C7   112.89  3.000
 LLG  O8    C7   O6   123.91  3.000
 LLG  O8    C7   C6   125.10  3.000
 LLG  O6    C7   C6   110.99  3.000
 LLG  H10   C10  C11  119.64  3.000
 LLG  H10   C10  C9   119.81  3.000
 LLG  C11   C10  C9   120.55  3.000
 LLG  C12   C13  C14  119.47  3.000
 LLG  C12   C13  C18  120.96  3.000
 LLG  C14   C13  C18  119.57  3.000
 LLG  C14   C15  C16  119.23  3.000
 LLG  C14   C15  C6   121.17  3.000
 LLG  C16   C15  C6   119.60  3.000
 LLG  H17   C17  C18  120.44  3.000
 LLG  H17   C17  C16  119.48  3.000
 LLG  C18   C17  C16  120.08  3.000
 LLG  C7    O6   C4   118.27  3.000
 LLG  H16   C16  C17  118.88  3.000
 LLG  H16   C16  C15  119.47  3.000
 LLG  C17   C16  C15  121.65  3.000
 LLG  H18   C18  C17  120.59  3.000
 LLG  H18   C18  C13  119.07  3.000
 LLG  C17   C18  C13  120.34  3.000
 LLG  C9    C14  C15  122.72  3.000
 LLG  C9    C14  C13  118.15  3.000
 LLG  C15   C14  C13  119.13  3.000
 LLG  H9    C9   C14  120.25  3.000
 LLG  H9    C9   C10  118.65  3.000
 LLG  C14   C9   C10  121.09  3.000
 LLG  H11   C11  C12  120.33  3.000
 LLG  H11   C11  C10  119.80  3.000
 LLG  C12   C11  C10  119.86  3.000
 LLG  H12   C12  C11  120.38  3.000
 LLG  H12   C12  C13  118.75  3.000
 LLG  C11   C12  C13  120.87  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
 LLG  CONST_01  C13  C14  C9   C10     0.00   0.0  0
 LLG  CONST_02  C15  C14  C9   C10   180.00   0.0  0
 LLG  CONST_03  C13  C12  C11  C10     0.00   0.0  0
 LLG  CONST_04  C16  C17  C18  C13     0.00   0.0  0
 LLG  CONST_05  C16  C15  C14  C13     0.00   0.0  0
 LLG  CONST_06  C18  C17  C16  C15     0.00   0.0  0
 LLG  CONST_07  C18  C13  C14  C15     0.00   0.0  0
 LLG  CONST_08  C12  C13  C14  C15   180.00   0.0  0
 LLG  CONST_09  C14  C15  C16  C17     0.00   0.0  0
 LLG  CONST_10  C14  C13  C18  C17     0.00   0.0  0
 LLG  CONST_11  C12  C13  C18  C17   180.00   0.0  0
 LLG  CONST_12  C9   C14  C15  C16   180.00   0.0  0
 LLG  CONST_13  C9   C14  C13  C18   180.00   0.0  0
 LLG  CONST_14  C11  C12  C13  C18   180.00   0.0  0
 LLG  CONST_15  C11  C12  C13  C14     0.00   0.0  0
 LLG  CONST_16  C11  C10  C9   C14     0.00   0.0  0
 LLG  CONST_17  C12  C11  C10  C9      0.00   0.0  0
 LLG  CONST_18  C12  C13  C14  C9      0.00   0.0  0
 LLG  CONST_19  C17  C16  C15  C6    180.00   0.0  0
 LLG  CONST_20  C13  C14  C15  C6    180.00   0.0  0
 LLG  CONST_21  C9   C14  C15  C6      0.00   0.0  0
 LLG  CONST_22  H12  C12  C11  C10   180.00   0.0  0
 LLG  CONST_23  H17  C17  C18  C13   180.00   0.0  0
 LLG  CONST_24  H9   C9   C14  C13   180.00   0.0  0
 LLG  CONST_25  H11  C11  C12  C13   180.00   0.0  0
 LLG  CONST_26  H18  C18  C17  C16   180.00   0.0  0
 LLG  CONST_27  H16  C16  C17  C18   180.00   0.0  0
 LLG  CONST_28  H10  C10  C9   C14   180.00   0.0  0
 LLG  Var_01    C16  C15  C6   C7   -105.39  30.0  2
 LLG  Var_02    O6   C7   C6   C15  -179.57  30.0  3
 LLG  Var_03    O6   C4   C5   N1     64.05  30.0  1
 LLG  Var_04    C6   C7   O6   C4    178.47  30.0  1
 LLG  Var_05    HN1  N1   C5   C4    171.74  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
 LLG  plan-1  C6   0.020
 LLG  plan-1  C10  0.020
 LLG  plan-1  C13  0.020
 LLG  plan-1  C15  0.020
 LLG  plan-1  C17  0.020
 LLG  plan-1  C16  0.020
 LLG  plan-1  C18  0.020
 LLG  plan-1  C14  0.020
 LLG  plan-1  C9   0.020
 LLG  plan-1  C11  0.020
 LLG  plan-1  C12  0.020
 LLG  plan-1  H17  0.020
 LLG  plan-1  H16  0.020
 LLG  plan-1  H18  0.020
 LLG  plan-1  H9   0.020
 LLG  plan-1  H11  0.020
 LLG  plan-1  H12  0.020
 LLG  plan-1  H10  0.020
 LLG  plan-2  C6   0.020
 LLG  plan-2  C7   0.020
 LLG  plan-2  O6   0.020
 LLG  plan-2  O8   0.020

