# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri May  1 21:29:32 2020
#   Inital geometry file: a 90 line input string
#   Ligand name: (2R)-2-amino-3-(3'-hydroxybiphenyl-3-yl)propanoic acid (non-preferred name)
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: N[C@H](Cc1cccc(c1)c2cccc(O)c2)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
 E42  E42  '(2R)-2-amino-3-(3'-hydroxybiphenyl-3-yl)propanoic acid (non-preferred name)'  ligand  34  19  .  2022-07-24  2023-02-16
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_E42
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
 E42  C1   C  CR16  0  -0.377   0.1606   0.2133   0.4254
 E42  C2   C  CR6   0   0.184   1.3218   0.9745   0.5075
 E42  C3   C  CR16  0  -0.319   1.2490   2.3375   0.2389
 E42  C4   C  CR16  0  -0.229   0.0358   2.9203  -0.0992
 E42  C5   C  CR16  0  -0.328  -1.1145   2.1505  -0.1796
 E42  C6   C  CR6   0   0.108  -1.0667   0.7807   0.0827
 E42  C7   C  CR16  0  -0.394  -4.6032  -1.6115  -0.1432
 E42  C8   C  CR16  0  -0.229  -3.3824  -2.1201  -0.5617
 E42  C9   C  CR16  0  -0.340  -2.2291  -1.3551  -0.4921
 E42  C10  C  CR6   0   0.103  -2.2861  -0.0510   0.0051
 E42  C11  C  CR16  0  -0.404  -3.5111   0.4605   0.4268
 E42  C12  C  CR6   0   0.375  -4.6666  -0.3121   0.3531
 E42  O1   O  OH1   0  -0.633  -5.8164   0.2446   0.7839
 E42  C13  C  CH2   0  -0.544   2.6212   0.3164   0.8725
 E42  C14  C  CH1   0  -0.198   3.3236  -0.2942  -0.3555
 E42  N1   N  NH2   0  -0.767   3.6781   0.7375  -1.2947
 E42  C15  C  C     0   0.517   4.5069  -1.1281   0.1199
 E42  O2   O  OH1   0  -0.593   4.1187  -2.2612   0.6935
 E42  O3   O  O     0  -0.438   5.6621  -0.8036   0.0059
 E42  H1   H  HCR6  0   0.246   0.2131  -0.8444   0.6595
 E42  H2   H  HCR6  0   0.245   2.1409   2.9481   0.3011
 E42  H3   H  HCR6  0   0.255  -0.0135   3.9811  -0.3084
 E42  H4   H  HCR6  0   0.252  -2.0499   2.6159  -0.4642
 E42  H6   H  HCR6  0   0.261  -3.3359  -3.1272  -0.9559
 E42  H7   H  HCR6  0   0.250  -1.2917  -1.7637  -0.8461
 E42  H8   H  HCR6  0   0.259  -3.5748   1.4616   0.8368
 E42  H9   H  HOH1  0   0.474  -6.5471  -0.3755   0.6832
 E42  H10  H  HCH2  0   0.261   3.2949   1.0408   1.3388
 E42  H11  H  HCH2  0   0.270   2.4384  -0.4636   1.6137
 E42  H12  H  HCH1  0   0.279   2.6189  -0.9773  -0.8413
 E42  H13  H  HNH2  0   0.344   4.3721   1.3560  -0.8934
 E42  H14  H  HNH2  0   0.355   4.0981   0.3343  -2.1223
 E42  H16  H  HOH1  0   0.482   4.8881  -2.7553   1.0148
 E42  H5   H  HCR6  0   0.271  -5.4979  -2.2203  -0.2052

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
 E42  C7   C8   aromatic  1.387  0.020  1.387
 E42  C7   C12  aromatic  1.392  0.020  1.392
 E42  C8   C9   aromatic  1.386  0.020  1.386
 E42  O1   C12  single    1.348  0.020  1.348
 E42  C12  C11  aromatic  1.392  0.020  1.392
 E42  C9   C10  aromatic  1.397  0.020  1.397
 E42  C11  C10  aromatic  1.393  0.020  1.393
 E42  C10  C6   single    1.478  0.020  1.478
 E42  C1   C6   aromatic  1.395  0.020  1.395
 E42  C1   C2   aromatic  1.391  0.020  1.391
 E42  C6   C5   aromatic  1.396  0.020  1.396
 E42  C13  C2   single    1.502  0.020  1.502
 E42  C13  C14  single    1.541  0.020  1.541
 E42  N1   C14  single    1.439  0.020  1.439
 E42  C2   C3   aromatic  1.391  0.020  1.391
 E42  C14  C15  single    1.524  0.020  1.524
 E42  C5   C4   aromatic  1.386  0.020  1.386
 E42  C3   C4   aromatic  1.388  0.020  1.388
 E42  C15  O3   double    1.205  0.020  1.205
 E42  C15  O2   single    1.328  0.020  1.328
 E42  C1   H1   single    0.930  0.020  1.080
 E42  C3   H2   single    0.930  0.020  1.080
 E42  C4   H3   single    0.930  0.020  1.080
 E42  C5   H4   single    0.930  0.020  1.080
 E42  C7   H5   single    0.930  0.020  1.080
 E42  C8   H6   single    0.930  0.020  1.080
 E42  C9   H7   single    0.930  0.020  1.080
 E42  C11  H8   single    0.930  0.020  1.080
 E42  O1   H9   single    0.850  0.020  0.980
 E42  C13  H10  single    0.970  0.020  1.090
 E42  C13  H11  single    0.970  0.020  1.090
 E42  C14  H12  single    0.970  0.020  1.090
 E42  N1   H13  single    0.890  0.020  1.040
 E42  N1   H14  single    0.890  0.020  1.040
 E42  O2   H16  single    0.850  0.020  0.980

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
 E42  H1   C1   C6   119.49  3.000
 E42  H1   C1   C2   118.72  3.000
 E42  C6   C1   C2   121.77  3.000
 E42  C13  C2   C3   121.44  3.000
 E42  C3   C2   C1   118.76  3.000
 E42  C13  C2   C1   119.80  3.000
 E42  H2   C3   C4   119.82  3.000
 E42  H2   C3   C2   119.89  3.000
 E42  C4   C3   C2   120.29  3.000
 E42  H3   C4   C5   119.68  3.000
 E42  H3   C4   C3   119.90  3.000
 E42  C5   C4   C3   120.42  3.000
 E42  H4   C5   C6   120.06  3.000
 E42  H4   C5   C4   119.56  3.000
 E42  C6   C5   C4   120.37  3.000
 E42  C10  C6   C5   120.95  3.000
 E42  C5   C6   C1   118.40  3.000
 E42  C10  C6   C1   120.66  3.000
 E42  H5   C7   C12  120.46  3.000
 E42  H5   C7   C8   120.21  3.000
 E42  C12  C7   C8   119.33  3.000
 E42  H6   C8   C9   119.74  3.000
 E42  H6   C8   C7   119.27  3.000
 E42  C9   C8   C7   120.99  3.000
 E42  H7   C9   C10  120.29  3.000
 E42  H7   C9   C8   119.74  3.000
 E42  C10  C9   C8   119.95  3.000
 E42  C11  C10  C9   119.11  3.000
 E42  C11  C10  C6   120.20  3.000
 E42  C9   C10  C6   120.69  3.000
 E42  H8   C11  C12  118.95  3.000
 E42  H8   C11  C10  120.36  3.000
 E42  C12  C11  C10  120.68  3.000
 E42  O1   C12  C11  117.51  3.000
 E42  C11  C12  C7   119.94  3.000
 E42  O1   C12  C7   122.55  3.000
 E42  H9   O1   C12  110.35  3.000
 E42  H11  C13  H10  106.68  3.000
 E42  H11  C13  C14  109.53  3.000
 E42  H10  C13  C14  108.75  3.000
 E42  H11  C13  C2   109.47  3.000
 E42  H10  C13  C2   110.27  3.000
 E42  C14  C13  C2   111.99  3.000
 E42  H12  C14  C15  107.26  3.000
 E42  H12  C14  N1   108.43  3.000
 E42  C15  C14  N1   113.87  3.000
 E42  H12  C14  C13  107.90  3.000
 E42  C15  C14  C13  108.80  3.000
 E42  N1   C14  C13  110.38  3.000
 E42  H14  N1   H13  106.45  3.000
 E42  H14  N1   C14  110.51  3.000
 E42  H13  N1   C14  110.36  3.000
 E42  O3   C15  O2   123.42  3.000
 E42  O2   C15  C14  112.01  3.000
 E42  O3   C15  C14  124.57  3.000
 E42  H16  O2   C15  110.25  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
 E42  CONST_03  C4   C5   C6   C1     0.00   0.0  0
 E42  CONST_04  C4   C3   C2   C1     0.00   0.0  0
 E42  CONST_05  C10  C6   C1   C2   180.00   0.0  0
 E42  CONST_06  C5   C6   C1   C2     0.00   0.0  0
 E42  CONST_07  C5   C4   C3   C2     0.00   0.0  0
 E42  CONST_08  C6   C1   C2   C3     0.00   0.0  0
 E42  CONST_09  C6   C5   C4   C3     0.00   0.0  0
 E42  CONST_10  C10  C6   C5   C4   180.00   0.0  0
 E42  CONST_13  C8   C9   C10  C6   180.00   0.0  0
 E42  CONST_14  C12  C11  C10  C6   180.00   0.0  0
 E42  CONST_15  C10  C9   C8   C7     0.00   0.0  0
 E42  CONST_16  C10  C11  C12  C7     0.00   0.0  0
 E42  CONST_17  C11  C12  C7   C8     0.00   0.0  0
 E42  CONST_18  C11  C10  C9   C8     0.00   0.0  0
 E42  CONST_19  C12  C7   C8   C9     0.00   0.0  0
 E42  CONST_20  C12  C11  C10  C9     0.00   0.0  0
 E42  CONST_21  C13  C2   C3   C4   180.00   0.0  0
 E42  CONST_22  C13  C2   C1   C6   180.00   0.0  0
 E42  CONST_23  O1   C12  C7   C8   180.00   0.0  0
 E42  CONST_24  O1   C12  C11  C10  180.00   0.0  0
 E42  CONST_25  H4   C5   C6   C1   180.00   0.0  0
 E42  CONST_26  H2   C3   C2   C1   180.00   0.0  0
 E42  CONST_27  H3   C4   C3   C2   180.00   0.0  0
 E42  CONST_28  H1   C1   C2   C3   180.00   0.0  0
 E42  CONST_29  H7   C9   C10  C6     0.00   0.0  0
 E42  CONST_30  H8   C11  C10  C6     0.00   0.0  0
 E42  CONST_31  H5   C7   C8   C9   180.00   0.0  0
 E42  CONST_32  H6   C8   C9   C10  180.00   0.0  0
 E42  CONST_33  H16  O2   C15  C14  180.00   0.0  0
 E42  Var_01    C14  C13  C2   C1    85.05  30.0  2

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
 E42  chir_01  C14  C13  N1  C15  negativ

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
 E42  plan-1  C1   0.020
 E42  plan-1  C2   0.020
 E42  plan-1  C3   0.020
 E42  plan-1  C4   0.020
 E42  plan-1  C5   0.020
 E42  plan-1  C6   0.020
 E42  plan-1  C10  0.020
 E42  plan-1  C13  0.020
 E42  plan-1  H1   0.020
 E42  plan-1  H2   0.020
 E42  plan-1  H3   0.020
 E42  plan-1  H4   0.020
 E42  plan-2  C6   0.020
 E42  plan-2  C7   0.020
 E42  plan-2  C8   0.020
 E42  plan-2  C9   0.020
 E42  plan-2  C10  0.020
 E42  plan-2  C11  0.020
 E42  plan-2  C12  0.020
 E42  plan-2  O1   0.020
 E42  plan-2  H6   0.020
 E42  plan-2  H7   0.020
 E42  plan-2  H8   0.020
 E42  plan-2  H5   0.020
 E42  plan-3  C14  0.020
 E42  plan-3  C15  0.020
 E42  plan-3  O2   0.020
 E42  plan-3  O3   0.020
 E42  plan-3  H16  0.020

