# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Mar  8 14:20:37 2022
#   Inital geometry file: a 104 line input string
#   Ligand name: (2E)-3-[6-hydroxy-3'-(prop-2-en-1-yl)biphenyl-3-yl]prop-2-enoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OC(=O)/C=C/c1ccc(O)c(c1)c2cccc(CC=C)c2
#
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
 2QO  2QO  '(2E)-3-[6-hydroxy-3'-(prop-2-en-1-yl)biphenyl-3-yl]prop-2-enoic acid'  ligand  36  21  .  2022-03-10  2022-03-10
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_2QO
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
 2QO  C01  C  C2     0  -0.535   5.0475   0.1817   3.0813
 2QO  C02  C  C1     0  -0.141   5.0857   0.8359   1.9266
 2QO  C03  C  CH2    0  -0.585   5.1784   0.1835   0.5796
 2QO  C04  C  CR6    0   0.149   3.9694   0.4946  -0.2684
 2QO  C05  C  CR16   0  -0.331   4.0229   1.4519  -1.2767
 2QO  C06  C  CR16   0  -0.225   2.8897   1.7482  -2.0221
 2QO  C07  C  CR16   0  -0.320   1.6968   1.0872  -1.7726
 2QO  C08  C  CR6    0   0.115   1.6216   0.1202  -0.7691
 2QO  C09  C  CR6    0  -0.026   0.3352  -0.5577  -0.4948
 2QO  C10  C  CR16   0  -0.361  -0.8193   0.1947  -0.3000
 2QO  C11  C  CR6    0   0.154  -2.0677  -0.3770  -0.0539
 2QO  C12  C  C1     0  -0.253  -3.2238   0.4956   0.1463
 2QO  C13  C  C1     0  -0.447  -4.4846   0.1258   0.3869
 2QO  C14  C  C      0   0.401  -5.6175   1.1087   0.5621
 2QO  O15  O  O      0  -0.603  -5.3451   2.3263   0.5447
 2QO  O16  O  OC    -1  -0.619  -6.7498   0.6007   0.7051
 2QO  C17  C  CR16   0  -0.316  -2.1354  -1.7720  -0.0090
 2QO  C18  C  CR16   0  -0.358  -1.0089  -2.5456  -0.2060
 2QO  C19  C  CR6    0   0.311   0.2296  -1.9530  -0.4517
 2QO  O20  O  OH1    0  -0.618   1.3353  -2.6860  -0.6733
 2QO  C21  C  CR16   0  -0.332   2.7658  -0.1589  -0.0244
 2QO  H1   H  H      0   0.238   4.9740   0.7041   4.0262
 2QO  H2   H  H      0   0.233   5.0876  -0.9008   3.1228
 2QO  H3   H  H      0   0.248   5.0382   1.9212   1.9265
 2QO  H4   H  HCH2   0   0.260   6.0776   0.5353   0.0663
 2QO  H5   H  HCH2   0   0.257   5.2831  -0.8971   0.7026
 2QO  H6   H  HCR6   0   0.249   4.9541   1.9671  -1.4818
 2QO  H7   H  HCR6   0   0.255   2.9381   2.4917  -2.8070
 2QO  H8   H  HCR6   0   0.251   0.8214   1.3129  -2.3695
 2QO  H9   H  HCR6   0   0.252  -0.7368   1.2758  -0.3264
 2QO  H10  H  H      0   0.233  -3.0166   1.5604   0.0826
 2QO  H12  H  H      0   0.223  -4.7466  -0.9264   0.4580
 2QO  H15  H  HCR6   0   0.253  -3.0765  -2.2720   0.1812
 2QO  H16  H  HCR6   0   0.272  -1.0910  -3.6265  -0.1785
 2QO  H17  H  HOH1   0   0.477   1.1289  -3.6260  -0.6220
 2QO  H18  H  HCR6   0   0.241   2.7214  -0.8901   0.7740

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
 2QO  C01  C02  double    1.328  0.020  1.328
 2QO  C02  C03  single    1.500  0.020  1.500
 2QO  C03  C04  single    1.509  0.020  1.509
 2QO  C04  C05  aromatic  1.391  0.020  1.391
 2QO  C04  C21  aromatic  1.391  0.020  1.391
 2QO  C05  C06  aromatic  1.388  0.020  1.388
 2QO  C21  C08  aromatic  1.393  0.020  1.393
 2QO  C06  C07  aromatic  1.386  0.020  1.386
 2QO  C08  C07  aromatic  1.396  0.020  1.396
 2QO  C08  C09  single    1.480  0.020  1.480
 2QO  O15  C14  deloc     1.248  0.020  1.248
 2QO  C10  C09  aromatic  1.392  0.020  1.392
 2QO  C10  C11  aromatic  1.395  0.020  1.395
 2QO  C09  C19  aromatic  1.400  0.020  1.400
 2QO  C14  O16  deloc     1.249  0.020  1.249
 2QO  C14  C13  single    1.510  0.020  1.510
 2QO  C12  C11  single    1.462  0.020  1.462
 2QO  C12  C13  double    1.336  0.020  1.336
 2QO  C11  C17  aromatic  1.397  0.020  1.397
 2QO  C19  O20  single    1.345  0.020  1.345
 2QO  C19  C18  aromatic  1.395  0.020  1.395
 2QO  C17  C18  aromatic  1.381  0.020  1.381
 2QO  C01  H1   single    0.930  0.020  1.080
 2QO  C01  H2   single    0.930  0.020  1.080
 2QO  C02  H3   single    0.930  0.020  1.080
 2QO  C03  H4   single    0.970  0.020  1.090
 2QO  C03  H5   single    0.970  0.020  1.090
 2QO  C05  H6   single    0.930  0.020  1.080
 2QO  C06  H7   single    0.930  0.020  1.080
 2QO  C07  H8   single    0.930  0.020  1.080
 2QO  C10  H9   single    0.930  0.020  1.080
 2QO  C12  H10  single    0.930  0.020  1.080
 2QO  C13  H12  single    0.930  0.020  1.080
 2QO  C17  H15  single    0.930  0.020  1.080
 2QO  C18  H16  single    0.930  0.020  1.080
 2QO  O20  H17  single    0.850  0.020  0.980
 2QO  C21  H18  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
 2QO  H2   C01  H1   116.82  3.000
 2QO  H2   C01  C02  121.62  3.000
 2QO  H1   C01  C02  121.56  3.000
 2QO  H3   C02  C03  115.93  3.000
 2QO  H3   C02  C01  119.42  3.000
 2QO  C03  C02  C01  124.65  3.000
 2QO  H5   C03  H4   106.99  3.000
 2QO  H5   C03  C04  110.12  3.000
 2QO  H4   C03  C04  109.19  3.000
 2QO  H5   C03  C02  109.58  3.000
 2QO  H4   C03  C02  109.42  3.000
 2QO  C04  C03  C02  111.44  3.000
 2QO  C21  C04  C05  118.92  3.000
 2QO  C21  C04  C03  119.85  3.000
 2QO  C05  C04  C03  121.22  3.000
 2QO  H6   C05  C06  119.88  3.000
 2QO  H6   C05  C04  119.81  3.000
 2QO  C06  C05  C04  120.30  3.000
 2QO  H7   C06  C07  119.77  3.000
 2QO  H7   C06  C05  119.97  3.000
 2QO  C07  C06  C05  120.26  3.000
 2QO  H8   C07  C08  119.80  3.000
 2QO  H8   C07  C06  119.79  3.000
 2QO  C08  C07  C06  120.40  3.000
 2QO  C21  C08  C09  121.54  3.000
 2QO  C09  C08  C07  119.83  3.000
 2QO  C21  C08  C07  118.61  3.000
 2QO  C19  C09  C10  118.16  3.000
 2QO  C19  C09  C08  121.86  3.000
 2QO  C10  C09  C08  119.96  3.000
 2QO  H9   C10  C11  118.75  3.000
 2QO  H9   C10  C09  118.19  3.000
 2QO  C11  C10  C09  123.06  3.000
 2QO  C17  C11  C12  123.58  3.000
 2QO  C17  C11  C10  117.27  3.000
 2QO  C12  C11  C10  119.15  3.000
 2QO  H10  C12  C13  117.51  3.000
 2QO  H10  C12  C11  115.21  3.000
 2QO  C13  C12  C11  127.28  3.000
 2QO  H12  C13  C14  116.21  3.000
 2QO  H12  C13  C12  120.50  3.000
 2QO  C14  C13  C12  123.29  3.000
 2QO  O16  C14  O15  126.60  3.000
 2QO  O16  C14  C13  115.38  3.000
 2QO  O15  C14  C13  118.02  3.000
 2QO  H15  C17  C18  118.40  3.000
 2QO  H15  C17  C11  120.59  3.000
 2QO  C18  C17  C11  121.01  3.000
 2QO  H16  C18  C19  119.68  3.000
 2QO  H16  C18  C17  119.54  3.000
 2QO  C19  C18  C17  120.77  3.000
 2QO  O20  C19  C18  121.83  3.000
 2QO  C18  C19  C09  119.73  3.000
 2QO  O20  C19  C09  118.43  3.000
 2QO  H17  O20  C19  110.29  3.000
 2QO  H18  C21  C08  119.69  3.000
 2QO  H18  C21  C04  118.79  3.000
 2QO  C08  C21  C04  121.51  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
 2QO  CONST_01  C07  C06  C05  C04     0.00   0.0  0
 2QO  CONST_02  C07  C08  C21  C04     0.00   0.0  0
 2QO  CONST_03  C09  C08  C21  C04   180.00   0.0  0
 2QO  CONST_04  C08  C21  C04  C05     0.00   0.0  0
 2QO  CONST_05  C08  C07  C06  C05     0.00   0.0  0
 2QO  CONST_06  C21  C04  C05  C06     0.00   0.0  0
 2QO  CONST_07  C21  C08  C07  C06     0.00   0.0  0
 2QO  CONST_08  C09  C08  C07  C06   180.00   0.0  0
 2QO  CONST_11  C11  C10  C09  C08   180.00   0.0  0
 2QO  CONST_12  C18  C19  C09  C08   180.00   0.0  0
 2QO  CONST_13  C17  C11  C10  C09     0.00   0.0  0
 2QO  CONST_14  C17  C18  C19  C09     0.00   0.0  0
 2QO  CONST_16  C18  C19  C09  C10     0.00   0.0  0
 2QO  CONST_17  C18  C17  C11  C10     0.00   0.0  0
 2QO  CONST_18  C19  C09  C10  C11     0.00   0.0  0
 2QO  CONST_19  C19  C18  C17  C11     0.00   0.0  0
 2QO  CONST_21  C06  C05  C04  C03   180.00   0.0  0
 2QO  CONST_22  C08  C21  C04  C03   180.00   0.0  0
 2QO  CONST_23  O20  C19  C09  C08     0.00   0.0  0
 2QO  CONST_24  C12  C11  C10  C09   180.00   0.0  0
 2QO  CONST_25  O20  C19  C09  C10   180.00   0.0  0
 2QO  CONST_26  C18  C17  C11  C12   180.00   0.0  0
 2QO  CONST_27  O20  C19  C18  C17   180.00   0.0  0
 2QO  CONST_28  H7   C06  C05  C04   180.00   0.0  0
 2QO  CONST_29  H18  C21  C04  C05   180.00   0.0  0
 2QO  CONST_30  H8   C07  C06  C05   180.00   0.0  0
 2QO  CONST_31  H6   C05  C06  C07   180.00   0.0  0
 2QO  CONST_32  H9   C10  C09  C08     0.00   0.0  0
 2QO  CONST_33  H16  C18  C19  C09   180.00   0.0  0
 2QO  CONST_34  H15  C17  C11  C10   180.00   0.0  0
 2QO  Var_01    C05  C04  C03  C02   101.93  30.0  2
 2QO  Var_02    C13  C12  C11  C10   179.79  30.0  3
 2QO  Var_03    C14  C13  C12  C11  -179.16   0.0  2
 2QO  Var_04    C04  C03  C02  C01   117.99  30.0  3
 2QO  Var_05    O15  C14  C13  C12    -3.58  30.0  2
 2QO  Var_06    H1   C01  C02  C03  -179.61   0.0  2

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
 2QO  plan-1  C03  0.020
 2QO  plan-1  C04  0.020
 2QO  plan-1  C05  0.020
 2QO  plan-1  C06  0.020
 2QO  plan-1  C07  0.020
 2QO  plan-1  C08  0.020
 2QO  plan-1  C09  0.020
 2QO  plan-1  C21  0.020
 2QO  plan-1  H6   0.020
 2QO  plan-1  H7   0.020
 2QO  plan-1  H8   0.020
 2QO  plan-1  H18  0.020
 2QO  plan-2  C08  0.020
 2QO  plan-2  C09  0.020
 2QO  plan-2  C10  0.020
 2QO  plan-2  C11  0.020
 2QO  plan-2  C12  0.020
 2QO  plan-2  C17  0.020
 2QO  plan-2  C18  0.020
 2QO  plan-2  C19  0.020
 2QO  plan-2  O20  0.020
 2QO  plan-2  H9   0.020
 2QO  plan-2  H15  0.020
 2QO  plan-2  H16  0.020
 2QO  plan-3  C13  0.020
 2QO  plan-3  C14  0.020
 2QO  plan-3  O15  0.020
 2QO  plan-3  O16  0.020
 2QO  plan-4  C01  0.020
 2QO  plan-4  C02  0.020
 2QO  plan-4  C03  0.020
 2QO  plan-4  H1   0.020
 2QO  plan-4  H2   0.020
 2QO  plan-4  H3   0.020
 2QO  plan-5  C11  0.020
 2QO  plan-5  C12  0.020
 2QO  plan-5  C13  0.020
 2QO  plan-5  C14  0.020
 2QO  plan-5  H10  0.020
 2QO  plan-5  H12  0.020

