# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun Apr 19 00:28:32 2020
#   Inital geometry file: a 112 line input string
#   Ligand name: butyl (R)-undecylphosphinate
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCCCCCCCCCC[P@H](=O)OCCCC
#
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
 C11  C11  'butyl (R)-undecylphosphinate'  ligand  51  18  .  2021-08-07  2021-08-07  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_C11
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
 C11  C1    C  CH2   0  -0.717  -0.0854   0.0032   -2.0353
 C11  C2    C  CH2   0  -0.434   0.6632   0.2136   -0.7200
 C11  C3    C  CH2   0  -0.406  -0.2275  -0.0163    0.4943
 C11  C4    C  CH2   0  -0.413   0.5234   0.1424    1.8100
 C11  C5    C  CH2   0  -0.412  -0.3603  -0.0488    3.0360
 C11  C6    C  CH2   0  -0.412   0.4000   0.0954    4.3481
 C11  C7    C  CH2   0  -0.411  -0.4794  -0.0779    5.5800
 C11  C8    C  CH2   0  -0.411   0.2877   0.0612    6.8889
 C11  C9    C  CH2   0  -0.406  -0.5890  -0.1046    8.1235
 C11  C10   C  CH2   0  -0.418   0.1799   0.0275    9.4323
 C11  C11   C  CH3   0  -0.662  -0.7067  -0.1390   10.6586
 C11  P     P  P     0   1.028   0.9528   0.3962   -3.4543
 C11  O1P   O  O     0  -0.726   2.3042  -0.2378   -3.4734
 C11  O2P   O  O2    0  -0.596  -0.0116   0.0136   -4.6908
 C11  CY1   C  CH2   0  -0.146   0.3867   0.3723   -6.0213
 C11  CY2   C  CH2   0  -0.455  -0.6305  -0.1672   -7.0025
 C11  CY3   C  CH2   0  -0.431  -0.2781   0.2098   -8.4375
 C11  CY4   C  CH3   0  -0.661  -1.2717  -0.3519   -9.4443
 C11  H11   H  HCH2  0   0.283  -0.4216  -1.0331   -2.1269
 C11  H12   H  HCH2  0   0.277  -0.9727   0.6403   -2.0852
 C11  H21   H  HCH2  0   0.229   1.0698   1.2293   -0.6786
 C11  H22   H  HCH2  0   0.233   1.5204  -0.4633   -0.6808
 C11  H31   H  HCH2  0   0.215  -0.6650  -1.0190    0.4422
 C11  H32   H  HCH2  0   0.215  -1.0676   0.6858    0.4656
 C11  H41   H  HCH2  0   0.209   0.9839   1.1360    1.8466
 C11  H42   H  HCH2  0   0.210   1.3502  -0.5756    1.8422
 C11  H51   H  HCH2  0   0.207  -0.8312  -1.0375    2.9964
 C11  H52   H  HCH2  0   0.207  -1.1800   0.6779    3.0100
 C11  H61   H  HCH2  0   0.206   0.8806   1.0797    4.3812
 C11  H62   H  HCH2  0   0.207   1.2135  -0.6383    4.3767
 C11  H71   H  HCH2  0   0.206  -0.9637  -1.0605    5.5465
 C11  H72   H  HCH2  0   0.206  -1.2899   0.6591    5.5544
 C11  H81   H  HCH2  0   0.206   0.7763   1.0417    6.9194
 C11  H82   H  HCH2  0   0.206   1.0953  -0.6790    6.9151
 C11  H91   H  HCH2  0   0.205  -1.0817  -1.0831    8.0916
 C11  H92   H  HCH2  0   0.205  -1.3942   0.6387    8.1009
 C11  H101  H  HCH2  0   0.209   0.6733   1.0042    9.4645
 C11  H102  H  HCH2  0   0.210   0.9822  -0.7167    9.4568
 C11  H111  H  HCH3  0   0.225  -0.1353  -0.0536   11.5839
 C11  H112  H  HCH3  0   0.215  -1.4925   0.6184   10.6843
 C11  H113  H  HCH3  0   0.215  -1.1939  -1.1161   10.6618
 C11  HP    H  H     0   0.069   1.0131   1.8070   -3.4971
 C11  HY11  H  HCH2  0   0.226   1.3768  -0.0382   -6.2402
 C11  HY12  H  HCH2  0   0.223   0.4538   1.4631   -6.1018
 C11  HY21  H  HCH2  0   0.228  -1.6215   0.2227   -6.7532
 C11  HY22  H  HCH2  0   0.228  -0.6816  -1.2561   -6.9101
 C11  HY31  H  HCH2  0   0.220   0.7257  -0.1539   -8.6751
 C11  HY32  H  HCH2  0   0.220  -0.2378   1.2991   -8.5292
 C11  HY41  H  HCH3  0   0.230  -1.0129  -0.0609  -10.4625
 C11  HY42  H  HCH3  0   0.219  -1.2953  -1.4424   -9.4068
 C11  HY43  H  HCH3  0   0.219  -2.2830   0.0065   -9.2447

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
 C11  C1   C2    single  1.528  0.020  1.528
 C11  C1   P     single  1.802  0.020  1.802
 C11  C1   H11   single  0.939  0.020  1.096
 C11  C1   H12   single  0.939  0.020  1.096
 C11  C2   C3    single  1.523  0.020  1.523
 C11  C2   H21   single  0.939  0.020  1.096
 C11  C2   H22   single  0.939  0.020  1.096
 C11  C3   C4    single  1.523  0.020  1.523
 C11  C3   H31   single  0.939  0.020  1.096
 C11  C3   H32   single  0.939  0.020  1.096
 C11  C4   C5    single  1.523  0.020  1.523
 C11  C4   H41   single  0.939  0.020  1.096
 C11  C4   H42   single  0.939  0.020  1.096
 C11  C5   C6    single  1.523  0.020  1.523
 C11  C5   H51   single  0.939  0.020  1.096
 C11  C5   H52   single  0.939  0.020  1.096
 C11  C6   C7    single  1.523  0.020  1.523
 C11  C6   H61   single  0.939  0.020  1.096
 C11  C6   H62   single  0.939  0.020  1.096
 C11  C7   C8    single  1.523  0.020  1.523
 C11  C7   H71   single  0.939  0.020  1.096
 C11  C7   H72   single  0.939  0.020  1.096
 C11  C8   C9    single  1.523  0.020  1.523
 C11  C8   H81   single  0.939  0.020  1.096
 C11  C8   H82   single  0.939  0.020  1.096
 C11  C9   C10   single  1.524  0.020  1.524
 C11  C9   H91   single  0.939  0.020  1.096
 C11  C9   H92   single  0.939  0.020  1.096
 C11  C10  C11   single  1.522  0.020  1.522
 C11  C10  H101  single  0.939  0.020  1.096
 C11  C10  H102  single  0.939  0.020  1.096
 C11  C11  H111  single  0.939  0.020  1.096
 C11  C11  H112  single  0.939  0.020  1.096
 C11  C11  H113  single  0.939  0.020  1.096
 C11  P    O1P   double  1.493  0.020  1.493
 C11  P    O2P   single  1.614  0.020  1.614
 C11  P    HP    single  1.209  0.020  1.412
 C11  O2P  CY1   single  1.434  0.020  1.434
 C11  CY1  CY2   single  1.513  0.020  1.513
 C11  CY1  HY11  single  0.970  0.020  1.090
 C11  CY1  HY12  single  0.970  0.020  1.090
 C11  CY2  CY3   single  1.525  0.020  1.525
 C11  CY2  HY21  single  0.970  0.020  1.090
 C11  CY2  HY22  single  0.970  0.020  1.090
 C11  CY3  CY4   single  1.522  0.020  1.522
 C11  CY3  HY31  single  0.970  0.020  1.090
 C11  CY3  HY32  single  0.970  0.020  1.090
 C11  CY4  HY41  single  0.970  0.020  1.090
 C11  CY4  HY42  single  0.970  0.020  1.090
 C11  CY4  HY43  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
 C11  H12   C1   H11   107.39  3.000
 C11  H12   C1   P     107.73  3.000
 C11  H11   C1   P     108.54  3.000
 C11  H12   C1   C2    110.90  3.000
 C11  H11   C1   C2    110.69  3.000
 C11  P     C1   C2    111.45  3.000
 C11  H22   C2   H21   106.38  3.000
 C11  H22   C2   C3    109.67  3.000
 C11  H21   C2   C3    109.08  3.000
 C11  H22   C2   C1    109.26  3.000
 C11  H21   C2   C1    110.01  3.000
 C11  C3    C2   C1    112.26  3.000
 C11  H32   C3   H31   106.21  3.000
 C11  H32   C3   C4    109.51  3.000
 C11  H31   C3   C4    109.48  3.000
 C11  H32   C3   C2    109.32  3.000
 C11  H31   C3   C2    109.50  3.000
 C11  C4    C3   C2    112.61  3.000
 C11  H42   C4   H41   106.03  3.000
 C11  H42   C4   C5    109.38  3.000
 C11  H41   C4   C5    109.31  3.000
 C11  H42   C4   C3    109.22  3.000
 C11  H41   C4   C3    109.30  3.000
 C11  C5    C4   C3    113.33  3.000
 C11  H52   C5   H51   106.03  3.000
 C11  H52   C5   C6    109.33  3.000
 C11  H51   C5   C6    109.33  3.000
 C11  H52   C5   C4    109.37  3.000
 C11  H51   C5   C4    109.48  3.000
 C11  C6    C5   C4    113.06  3.000
 C11  H62   C6   H61   105.96  3.000
 C11  H62   C6   C7    109.34  3.000
 C11  H61   C6   C7    109.33  3.000
 C11  H62   C6   C5    109.25  3.000
 C11  H61   C6   C5    109.26  3.000
 C11  C7    C6   C5    113.43  3.000
 C11  H72   C7   H71   105.98  3.000
 C11  H72   C7   C8    109.33  3.000
 C11  H71   C7   C8    109.31  3.000
 C11  H72   C7   C6    109.36  3.000
 C11  H71   C7   C6    109.42  3.000
 C11  C8    C7   C6    113.18  3.000
 C11  H82   C8   H81   105.97  3.000
 C11  H82   C8   C9    109.34  3.000
 C11  H81   C8   C9    109.35  3.000
 C11  H82   C8   C7    109.26  3.000
 C11  H81   C8   C7    109.28  3.000
 C11  C9    C8   C7    113.37  3.000
 C11  H92   C9   H91   105.94  3.000
 C11  H92   C9   C10   109.25  3.000
 C11  H91   C9   C10   109.22  3.000
 C11  H92   C9   C8    109.41  3.000
 C11  H91   C9   C8    109.41  3.000
 C11  C10   C9   C8    113.35  3.000
 C11  H102  C10  H101  106.00  3.000
 C11  H102  C10  C11   109.54  3.000
 C11  H101  C10  C11   109.65  3.000
 C11  H102  C10  C9    109.28  3.000
 C11  H101  C10  C9    109.27  3.000
 C11  C11   C10  C9    112.86  3.000
 C11  H113  C11  H112  107.43  3.000
 C11  H113  C11  H111  107.54  3.000
 C11  H112  C11  H111  107.62  3.000
 C11  H113  C11  C10   111.11  3.000
 C11  H112  C11  C10   111.25  3.000
 C11  H111  C11  C10   111.70  3.000
 C11  HP    P    O2P   103.83  3.000
 C11  HP    P    O1P   112.65  3.000
 C11  O2P   P    O1P   115.49  3.000
 C11  HP    P    C1    105.44  3.000
 C11  O2P   P    C1    101.97  3.000
 C11  O1P   P    C1    116.04  3.000
 C11  CY1   O2P  P     119.04  3.000
 C11  HY12  CY1  HY11  107.66  3.000
 C11  HY12  CY1  CY2   110.40  3.000
 C11  HY11  CY1  CY2   110.18  3.000
 C11  HY12  CY1  O2P   109.51  3.000
 C11  HY11  CY1  O2P   110.06  3.000
 C11  CY2   CY1  O2P   109.01  3.000
 C11  HY22  CY2  HY21  107.05  3.000
 C11  HY22  CY2  CY3   109.65  3.000
 C11  HY21  CY2  CY3   109.62  3.000
 C11  HY22  CY2  CY1   109.36  3.000
 C11  HY21  CY2  CY1   109.52  3.000
 C11  CY3   CY2  CY1   111.52  3.000
 C11  HY32  CY3  HY31  106.20  3.000
 C11  HY32  CY3  CY4   109.64  3.000
 C11  HY31  CY3  CY4   109.43  3.000
 C11  HY32  CY3  CY2   109.49  3.000
 C11  HY31  CY3  CY2   109.53  3.000
 C11  CY4   CY3  CY2   112.36  3.000
 C11  HY43  CY4  HY42  107.56  3.000
 C11  HY43  CY4  HY41  107.65  3.000
 C11  HY42  CY4  HY41  107.70  3.000
 C11  HY43  CY4  CY3   111.27  3.000
 C11  HY42  CY4  CY3   111.10  3.000
 C11  HY41  CY4  CY3   111.37  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
 C11  Var_01  C4    C3   C2   C1   177.94  30.0  3
 C11  Var_02  O1P   P    C1   C2    50.26  30.0  3
 C11  Var_03  C5    C4   C3   C2   178.52  30.0  3
 C11  Var_04  P     C1   C2   C3   175.87  30.0  1
 C11  Var_05  C6    C5   C4   C3   179.34  30.0  3
 C11  Var_06  C7    C6   C5   C4   179.32  30.0  3
 C11  Var_07  C8    C7   C6   C5   179.75  30.0  3
 C11  Var_08  C9    C8   C7   C6   179.72  30.0  3
 C11  Var_09  C10   C9   C8   C7   179.70  30.0  3
 C11  Var_10  C11   C10  C9   C8   179.96  30.0  3
 C11  Var_11  CY2   CY1  O2P  P    176.46  30.0  3
 C11  Var_12  CY3   CY2  CY1  O2P  178.72  30.0  3
 C11  Var_13  CY4   CY3  CY2  CY1  178.63  30.0  3
 C11  Var_14  H111  C11  C10  C9   179.28  30.0  3
 C11  Var_15  HY41  CY4  CY3  CY2  179.17  30.0  3

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
 C11  chir_01  P  C1  O1P  O2P  both

