# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue May 26 10:04:43 2020
#   Inital geometry file: a 104 line input string
#   Ligand name: (2E)-3-(2-oct-1-yn-1-ylphenyl)prop-2-enoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCCCCCC#Cc1ccccc1/C=C/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
 RS7  RS7  '(2E)-3-(2-oct-1-yn-1-ylphenyl)prop-2-enoic acid'  ligand  39  19  .  2021-08-23  2021-08-23  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_RS7
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
 RS7  C1    C  C     0   0.542  -4.9423  -11.1022  0.7084
 RS7  O19   O  O     0  -0.442  -5.6913  -10.1585  0.8024
 RS7  O18   O  OH1   0  -0.593  -5.3385  -12.3029  0.2906
 RS7  C2    C  C1    0  -0.395  -3.5069  -11.0901  1.0292
 RS7  C3    C  C1    0  -0.236  -2.9278   -9.9702  1.4760
 RS7  C4    C  CR6   0   0.128  -1.5268   -9.8054  1.8414
 RS7  C5    C  CR16  0  -0.297  -0.6486  -10.8899  1.9104
 RS7  C6    C  CR16  0  -0.215   0.6783  -10.7221  2.2558
 RS7  C7    C  CR16  0  -0.233   1.1631   -9.4513  2.5446
 RS7  C8    C  CR16  0  -0.276   0.3142   -8.3621  2.4898
 RS7  C9    C  CR6   0  -0.116  -1.0307   -8.5201  2.1431
 RS7  C10   C  CSP   0   0.128  -1.8687   -7.3682  2.1018
 RS7  C11   C  CSP   0   0.101  -2.5602   -6.3808  2.0743
 RS7  C12   C  CH2   0  -0.608  -3.3708   -5.1733  2.0451
 RS7  C13   C  CH2   0  -0.409  -2.5285   -3.8955  2.0552
 RS7  C14   C  CH2   0  -0.410  -3.3912   -2.6412  2.0372
 RS7  C15   C  CH2   0  -0.400  -2.5694   -1.3591  2.0422
 RS7  C16   C  CH2   0  -0.411  -3.4224   -0.0965  2.0365
 RS7  C17   C  CH3   0  -0.643  -2.5879    1.1760  2.0350
 RS7  HO18  H  HOH1  0   0.460  -6.2840  -12.2780  0.0922
 RS7  H21   H  H     0   0.260  -2.9594  -12.0121  0.8812
 RS7  H31   H  H     0   0.266  -3.5513   -9.0880  1.5758
 RS7  H5    H  HCR6  0   0.233  -1.0078  -11.8884  1.7012
 RS7  H6    H  HCR6  0   0.247   1.3348  -11.5794  2.3055
 RS7  H7    H  HCR6  0   0.248   2.2003   -9.3118  2.8167
 RS7  H8    H  HCR6  0   0.242   0.6864   -7.3731  2.7186
 RS7  H121  H  HCH2  0   0.252  -4.0482   -5.1776  2.9044
 RS7  H122  H  HCH2  0   0.255  -4.0088   -5.1934  1.1566
 RS7  H131  H  HCH2  0   0.224  -1.8901   -3.8934  2.9423
 RS7  H132  H  HCH2  0   0.223  -1.8589   -3.8997  1.1913
 RS7  H141  H  HCH2  0   0.207  -4.0611   -2.6478  2.9041
 RS7  H142  H  HCH2  0   0.207  -4.0393   -2.6552  1.1540
 RS7  H151  H  HCH2  0   0.205  -1.9151   -1.3500  2.9209
 RS7  H152  H  HCH2  0   0.204  -1.9035   -1.3505  1.1722
 RS7  H161  H  HCH2  0   0.206  -4.0795   -0.1068  1.1617
 RS7  H162  H  HCH2  0   0.207  -4.0829   -0.1022  2.9090
 RS7  H171  H  HCH3  0   0.210  -1.9435    1.2232  1.1554
 RS7  H172  H  HCH3  0   0.211  -1.9445    1.2258  2.9153
 RS7  H173  H  HCH3  0   0.221  -3.2128    2.0692  2.0333

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
 RS7  C17  C16   single    1.522  0.020  1.522
 RS7  O19  C1    double    1.208  0.020  1.208
 RS7  O18  C1    single    1.332  0.020  1.332
 RS7  C16  C15   single    1.524  0.020  1.524
 RS7  C1   C2    single    1.471  0.020  1.471
 RS7  C2   C3    double    1.338  0.020  1.338
 RS7  C3   C4    single    1.457  0.020  1.457
 RS7  C5   C4    aromatic  1.397  0.020  1.397
 RS7  C5   C6    aromatic  1.381  0.020  1.381
 RS7  C4   C9    aromatic  1.410  0.020  1.410
 RS7  C15  C14   single    1.523  0.020  1.523
 RS7  C6   C7    aromatic  1.390  0.020  1.390
 RS7  C9   C10   single    1.425  0.020  1.425
 RS7  C9   C8    aromatic  1.398  0.020  1.398
 RS7  C10  C11   triple    1.206  0.020  1.206
 RS7  C14  C13   single    1.522  0.020  1.522
 RS7  C7   C8    aromatic  1.382  0.020  1.382
 RS7  C11  C12   single    1.455  0.020  1.455
 RS7  C12  C13   single    1.530  0.020  1.530
 RS7  O18  HO18  single    0.850  0.020  0.980
 RS7  C2   H21   single    0.930  0.020  1.080
 RS7  C3   H31   single    0.930  0.020  1.080
 RS7  C5   H5    single    0.930  0.020  1.080
 RS7  C6   H6    single    0.930  0.020  1.080
 RS7  C7   H7    single    0.930  0.020  1.080
 RS7  C8   H8    single    0.930  0.020  1.080
 RS7  C12  H121  single    0.970  0.020  1.090
 RS7  C12  H122  single    0.970  0.020  1.090
 RS7  C13  H131  single    0.970  0.020  1.090
 RS7  C13  H132  single    0.970  0.020  1.090
 RS7  C14  H141  single    0.970  0.020  1.090
 RS7  C14  H142  single    0.970  0.020  1.090
 RS7  C15  H151  single    0.970  0.020  1.090
 RS7  C15  H152  single    0.970  0.020  1.090
 RS7  C16  H161  single    0.970  0.020  1.090
 RS7  C16  H162  single    0.970  0.020  1.090
 RS7  C17  H171  single    0.970  0.020  1.090
 RS7  C17  H172  single    0.970  0.020  1.090
 RS7  C17  H173  single    0.970  0.020  1.090

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
 RS7  C2    C1   O18   111.48  3.000
 RS7  C2    C1   O19   125.55  3.000
 RS7  O18   C1   O19   122.97  3.000
 RS7  HO18  O18  C1    109.40  3.000
 RS7  H21   C2   C3    122.67  3.000
 RS7  H21   C2   C1    117.18  3.000
 RS7  C3    C2   C1    120.15  3.000
 RS7  H31   C3   C4    115.94  3.000
 RS7  H31   C3   C2    117.56  3.000
 RS7  C4    C3   C2    126.50  3.000
 RS7  C9    C4   C5    118.41  3.000
 RS7  C9    C4   C3    119.66  3.000
 RS7  C5    C4   C3    121.93  3.000
 RS7  H5    C5   C6    118.66  3.000
 RS7  H5    C5   C4    119.89  3.000
 RS7  C6    C5   C4    121.45  3.000
 RS7  H6    C6   C7    120.24  3.000
 RS7  H6    C6   C5    119.90  3.000
 RS7  C7    C6   C5    119.86  3.000
 RS7  H7    C7   C8    119.83  3.000
 RS7  H7    C7   C6    120.30  3.000
 RS7  C8    C7   C6    119.86  3.000
 RS7  H8    C8   C9    119.15  3.000
 RS7  H8    C8   C7    120.07  3.000
 RS7  C9    C8   C7    120.78  3.000
 RS7  C10   C9   C8    118.79  3.000
 RS7  C8    C9   C4    119.64  3.000
 RS7  C10   C9   C4    121.57  3.000
 RS7  C11   C10  C9    180.00  3.000
 RS7  C12   C11  C10   180.00  3.000
 RS7  H122  C12  H121  106.06  3.000
 RS7  H122  C12  C13   109.98  3.000
 RS7  H121  C12  C13   109.80  3.000
 RS7  H122  C12  C11   109.03  3.000
 RS7  H121  C12  C11   109.02  3.000
 RS7  C13   C12  C11   112.72  3.000
 RS7  H132  C13  H131  106.48  3.000
 RS7  H132  C13  C14   109.94  3.000
 RS7  H131  C13  C14   109.82  3.000
 RS7  H132  C13  C12   109.19  3.000
 RS7  H131  C13  C12   109.17  3.000
 RS7  C14   C13  C12   112.08  3.000
 RS7  H142  C14  H141  106.03  3.000
 RS7  H142  C14  C15   109.43  3.000
 RS7  H141  C14  C15   109.42  3.000
 RS7  H142  C14  C13   109.52  3.000
 RS7  H141  C14  C13   109.40  3.000
 RS7  C15   C14  C13   112.81  3.000
 RS7  H152  C15  H151  105.89  3.000
 RS7  H152  C15  C16   109.32  3.000
 RS7  H151  C15  C16   109.30  3.000
 RS7  H152  C15  C14   109.39  3.000
 RS7  H151  C15  C14   109.39  3.000
 RS7  C16   C15  C14   113.29  3.000
 RS7  H162  C16  H161  105.96  3.000
 RS7  H162  C16  C17   109.65  3.000
 RS7  H161  C16  C17   109.66  3.000
 RS7  H162  C16  C15   109.30  3.000
 RS7  H161  C16  C15   109.35  3.000
 RS7  C17   C16  C15   112.70  3.000
 RS7  H173  C17  H172  107.56  3.000
 RS7  H173  C17  H171  107.56  3.000
 RS7  H172  C17  H171  107.46  3.000
 RS7  H173  C17  C16   111.77  3.000
 RS7  H172  C17  C16   111.14  3.000
 RS7  H171  C17  C16   111.15  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
 RS7  CONST_01  C7    C6   C5   C4      0.00   0.0  0
 RS7  CONST_02  C7    C8   C9   C4      0.00   0.0  0
 RS7  CONST_03  C8    C9   C4   C5      0.00   0.0  0
 RS7  CONST_04  C8    C7   C6   C5      0.00   0.0  0
 RS7  CONST_05  C9    C4   C5   C6      0.00   0.0  0
 RS7  CONST_06  C9    C8   C7   C6      0.00   0.0  0
 RS7  CONST_07  C6    C5   C4   C3    180.00   0.0  0
 RS7  CONST_08  C8    C9   C4   C3    180.00   0.0  0
 RS7  CONST_09  C10   C9   C4   C5    180.00   0.0  0
 RS7  CONST_10  C10   C9   C8   C7    180.00   0.0  0
 RS7  CONST_11  H6    C6   C5   C4    180.00   0.0  0
 RS7  CONST_12  H8    C8   C9   C4    180.00   0.0  0
 RS7  CONST_13  H7    C7   C6   C5    180.00   0.0  0
 RS7  CONST_14  H5    C5   C6   C7    180.00   0.0  0
 RS7  CONST_15  HO18  O18  C1   O19     0.00   0.0  0
 RS7  Var_01    C5    C4   C3   C2     -7.93  30.0  2
 RS7  Var_02    C4    C3   C2   C1    179.60   0.0  2
 RS7  Var_03    C3    C2   C1   O19     0.50  30.0  2
 RS7  Var_04    C13   C12  C11  C10     7.12  30.0  3
 RS7  Var_05    C14   C13  C12  C11  -179.48  30.0  3
 RS7  Var_06    C15   C14  C13  C12  -179.81  30.0  1
 RS7  Var_07    C16   C15  C14  C13  -179.50  30.0  2
 RS7  Var_08    C17   C16  C15  C14  -179.73  30.0  1
 RS7  Var_09    H171  C17  C16  C15    59.95  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
 RS7  plan-1  C3    0.020
 RS7  plan-1  C4    0.020
 RS7  plan-1  C5    0.020
 RS7  plan-1  C6    0.020
 RS7  plan-1  C7    0.020
 RS7  plan-1  C8    0.020
 RS7  plan-1  C9    0.020
 RS7  plan-1  C10   0.020
 RS7  plan-1  C11   0.020
 RS7  plan-1  H5    0.020
 RS7  plan-1  H6    0.020
 RS7  plan-1  H7    0.020
 RS7  plan-1  H8    0.020
 RS7  plan-2  C1    0.020
 RS7  plan-2  O19   0.020
 RS7  plan-2  O18   0.020
 RS7  plan-2  C2    0.020
 RS7  plan-2  HO18  0.020
 RS7  plan-3  C1    0.020
 RS7  plan-3  C2    0.020
 RS7  plan-3  C3    0.020
 RS7  plan-3  C4    0.020
 RS7  plan-3  H21   0.020
 RS7  plan-3  H31   0.020

