# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu May 14 07:16:57 2020
#   Inital geometry file: a 57 line input string
#   Ligand name: 4-(2-aminoethyl)benzene-1,2-diol
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: NCCc1ccc(O)c(O)c1
#
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
 LDP  LDP  4-(2-aminoethyl)benzene-1,2-diol  ligand  22  11  .  2021-08-12  2021-08-12  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_LDP
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
 LDP  C7    C  CH2   0  -0.525   0.0725  -0.6849   2.1937
 LDP  C1    C  CR6   0   0.136   0.2127  -0.4776   0.7127
 LDP  C4    C  CR6   0   0.165   0.4557  -0.0810  -2.0627
 LDP  C2    C  CR16  0  -0.379  -0.9122  -0.4300  -0.1110
 LDP  C6    C  CR16  0  -0.321   1.4578  -0.3140   0.1207
 LDP  C5    C  CR16  0  -0.266   1.5784  -0.1220  -1.2517
 LDP  C3    C  CR6   0   0.288  -0.8079  -0.2350  -1.4803
 LDP  O1    O  OH1   0  -0.607  -1.8765  -0.1841  -2.3085
 LDP  O2    O  OH1   0  -0.656   0.5087   0.0787  -3.4068
 LDP  C8    C  CH2   0  -0.328  -0.0909   0.6389   2.9394
 LDP  N1    N  NH2   0  -0.821  -0.2404   0.4017   4.3677
 LDP  H71   H  HCH2  0   0.253   0.9487  -1.2052   2.5880
 LDP  H72   H  HCH2  0   0.244  -0.7911  -1.3241   2.3999
 LDP  H2    H  HCR6  0   0.238  -1.8985  -0.5785   0.3205
 LDP  H6    H  HCR6  0   0.199   2.3527  -0.3524   0.7304
 LDP  H5    H  HCR6  0   0.273   2.5596  -0.0015  -1.6953
 LDP  HO1   H  HOH1  0   0.469  -2.6828  -0.2729  -1.7924
 LDP  HO2   H  HOH1  0   0.473   1.3742   0.4121  -3.6659
 LDP  H81   H  HCH2  0   0.237  -0.9269   1.2003   2.4979
 LDP  H82   H  HCH2  0   0.265   0.8061   1.2428   2.7795
 LDP  HN11  H  HNH2  0   0.352  -0.4264   1.2722   4.8475
 LDP  HN12  H  HNH2  0   0.310  -1.0540  -0.1805   4.5259

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
 LDP  C7  C1    single    1.502  0.020  1.502
 LDP  C7  C8    single    1.528  0.020  1.528
 LDP  C7  H71   single    0.970  0.020  1.090
 LDP  C7  H72   single    0.970  0.020  1.090
 LDP  C1  C2    aromatic  1.395  0.020  1.395
 LDP  C1  C6    aromatic  1.388  0.020  1.388
 LDP  C4  C5    aromatic  1.386  0.020  1.386
 LDP  C4  C3    aromatic  1.400  0.020  1.400
 LDP  C4  O2    single    1.355  0.020  1.355
 LDP  C2  C3    aromatic  1.387  0.020  1.387
 LDP  C2  H2    single    0.930  0.020  1.080
 LDP  C6  C5    aromatic  1.391  0.020  1.391
 LDP  C6  H6    single    0.930  0.020  1.080
 LDP  C5  H5    single    0.930  0.020  1.080
 LDP  C3  O1    single    1.353  0.020  1.353
 LDP  O1  HO1   single    0.850  0.020  0.980
 LDP  O2  HO2   single    0.850  0.020  0.980
 LDP  C8  N1    single    1.456  0.020  1.456
 LDP  C8  H81   single    0.970  0.020  1.090
 LDP  C8  H82   single    0.970  0.020  1.090
 LDP  N1  HN11  single    0.890  0.020  1.040
 LDP  N1  HN12  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
 LDP  H72   C7  H71   106.66  3.000
 LDP  H72   C7  C8    109.26  3.000
 LDP  H71   C7  C8    108.79  3.000
 LDP  H72   C7  C1    109.89  3.000
 LDP  H71   C7  C1    110.28  3.000
 LDP  C8    C7  C1    111.82  3.000
 LDP  C6    C1  C2    117.86  3.000
 LDP  C6    C1  C7    121.36  3.000
 LDP  C2    C1  C7    120.77  3.000
 LDP  O2    C4  C3    117.46  3.000
 LDP  O2    C4  C5    123.54  3.000
 LDP  C3    C4  C5    118.99  3.000
 LDP  H2    C2  C3    118.65  3.000
 LDP  H2    C2  C1    119.52  3.000
 LDP  C3    C2  C1    121.81  3.000
 LDP  H6    C6  C5    119.24  3.000
 LDP  H6    C6  C1    119.78  3.000
 LDP  C5    C6  C1    120.98  3.000
 LDP  H5    C5  C6    119.85  3.000
 LDP  H5    C5  C4    119.39  3.000
 LDP  C6    C5  C4    120.75  3.000
 LDP  O1    C3  C2    123.38  3.000
 LDP  O1    C3  C4    117.01  3.000
 LDP  C2    C3  C4    119.61  3.000
 LDP  HO1   O1  C3    109.29  3.000
 LDP  HO2   O2  C4    110.06  3.000
 LDP  H82   C8  H81   106.45  3.000
 LDP  H82   C8  N1    108.53  3.000
 LDP  H81   C8  N1    113.52  3.000
 LDP  H82   C8  C7    108.63  3.000
 LDP  H81   C8  C7    109.13  3.000
 LDP  N1    C8  C7    110.41  3.000
 LDP  HN12  N1  HN11  105.84  3.000
 LDP  HN12  N1  C8    109.23  3.000
 LDP  HN11  N1  C8    110.13  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
 LDP  CONST_01  C4    C3  C2  C1     0.00   0.0  0
 LDP  CONST_02  C4    C5  C6  C1     0.00   0.0  0
 LDP  CONST_03  C5    C6  C1  C2     0.00   0.0  0
 LDP  CONST_04  C5    C4  C3  C2     0.00   0.0  0
 LDP  CONST_05  C3    C2  C1  C6     0.00   0.0  0
 LDP  CONST_06  C3    C4  C5  C6     0.00   0.0  0
 LDP  CONST_07  C3    C2  C1  C7   180.00   0.0  0
 LDP  CONST_08  C5    C6  C1  C7   180.00   0.0  0
 LDP  CONST_09  O1    C3  C2  C1   180.00   0.0  0
 LDP  CONST_10  O2    C4  C3  C2   180.00   0.0  0
 LDP  CONST_11  O2    C4  C5  C6   180.00   0.0  0
 LDP  CONST_12  O1    C3  C4  C5   180.00   0.0  0
 LDP  CONST_13  H5    C5  C6  C1   180.00   0.0  0
 LDP  CONST_14  H6    C6  C5  C4   180.00   0.0  0
 LDP  CONST_15  H2    C2  C3  C4   180.00   0.0  0
 LDP  Var_01    C8    C7  C1  C2   -88.72  30.0  3
 LDP  Var_02    N1    C8  C7  C1   179.30  30.0  3
 LDP  Var_03    HN11  N1  C8  C7  -175.22  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
 LDP  plan-1  C7  0.020
 LDP  plan-1  C1  0.020
 LDP  plan-1  C4  0.020
 LDP  plan-1  C2  0.020
 LDP  plan-1  C6  0.020
 LDP  plan-1  C5  0.020
 LDP  plan-1  C3  0.020
 LDP  plan-1  O1  0.020
 LDP  plan-1  O2  0.020
 LDP  plan-1  H2  0.020
 LDP  plan-1  H6  0.020
 LDP  plan-1  H5  0.020

