# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Apr 24 15:53:44 2020
#   Inital geometry file: a 97 line input string
#   Ligand name: cyclohexylmethyl 2-formylphenyl hydrogen (S)-phosphate
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: O[P](=O)(OCC1CCCCC1)Oc2ccccc2C=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
 219  219  'cyclohexylmethyl 2-formylphenyl hydrogen (S)-phosphate'  ligand  39  20  .  2021-08-04  2021-08-04  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_219
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
 219  C1    C  CR16  0  -0.236   4.8632  -1.1151  -0.1144
 219  C2    C  CR16  0  -0.243   5.2682   0.2126  -0.1113
 219  C3    C  CR16  0  -0.276   4.3191   1.2102  -0.2429
 219  C4    C  CR6   0  -0.085   2.9605   0.9034  -0.3442
 219  C5    C  CR6   0   0.374   2.5777  -0.4436  -0.3705
 219  C6    C  CR16  0  -0.305   3.5220  -1.4475  -0.2549
 219  C7    C  C1    0   0.159   2.0376   2.0422  -0.4089
 219  O8    O  O2    0  -0.600   1.2729  -0.7742  -0.6160
 219  P9    P  P     0   1.424   0.2616  -1.2324   0.5632
 219  O10   O  O2    0  -0.580  -1.0225  -1.3238  -0.3620
 219  O11   O  OH1   0  -0.758   0.1222   0.0341   1.5079
 219  C12   C  CH2   0  -0.156  -2.3130  -1.6334   0.2028
 219  O17   O  O     0  -0.415   0.8533   2.0346  -0.1349
 219  O19   O  O     0  -0.679   0.6326  -2.4406   1.3192
 219  C21   C  CH1   0  -0.272  -3.3501  -0.6619  -0.3228
 219  C24   C  CH2   0  -0.423  -3.0457   0.7845   0.0671
 219  C25   C  CH2   0  -0.430  -4.1387   1.7360  -0.4088
 219  C26   C  CH2   0  -0.430  -5.5115   1.3119   0.0999
 219  C27   C  CH2   0  -0.431  -5.8206  -0.1286  -0.2930
 219  C28   C  CH2   0  -0.426  -4.7303  -1.0804   0.1878
 219  H1    H  HCR6  0   0.283   5.5961  -1.9050  -0.0214
 219  H2    H  HCR6  0   0.277   6.3151   0.4648  -0.0180
 219  H3    H  HCR6  0   0.283   4.6247   2.2498  -0.2505
 219  H6    H  HCR6  0   0.290   3.2148  -2.4839  -0.2977
 219  H7    H  H     0   0.240   2.5145   2.9849  -0.7171
 219  HO11  H  HOH1  0   0.499   0.2008   0.8813   1.0121
 219  H12   H  HCH2  0   0.256  -2.5569  -2.6586  -0.0809
 219  H12A  H  HCH2  0   0.230  -2.2854  -1.5893   1.2966
 219  H21   H  HCH1  0   0.230  -3.3624  -0.7324  -1.4185
 219  H24   H  HCH2  0   0.209  -2.9543   0.8506   1.1584
 219  H24A  H  HCH2  0   0.226  -2.0853   1.0976  -0.3486
 219  H25   H  HCH2  0   0.229  -3.9103   2.7540  -0.0847
 219  H25A  H  HCH2  0   0.211  -4.1472   1.7547  -1.5041
 219  H26   H  HCH2  0   0.209  -5.5357   1.4005   1.1919
 219  H26A  H  HCH2  0   0.227  -6.2833   1.9834  -0.2841
 219  H27   H  HCH2  0   0.229  -6.7856  -0.4360   0.1165
 219  H27A  H  HCH2  0   0.212  -5.9091  -0.1989  -1.3826
 219  H28   H  HCH2  0   0.233  -4.9536  -2.1014  -0.1334
 219  H28A  H  HCH2  0   0.213  -4.7230  -1.0926   1.2843

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
 219  C2   C1    aromatic  1.388  0.020  1.388
 219  C6   C1    aromatic  1.389  0.020  1.389
 219  C1   H1    single    0.930  0.020  1.080
 219  C3   C2    aromatic  1.383  0.020  1.383
 219  C2   H2    single    0.930  0.020  1.080
 219  C4   C3    aromatic  1.397  0.020  1.397
 219  C3   H3    single    0.930  0.020  1.080
 219  C7   C4    single    1.467  0.020  1.467
 219  C4   C5    aromatic  1.401  0.020  1.401
 219  O8   C5    single    1.368  0.020  1.368
 219  C5   C6    aromatic  1.383  0.020  1.383
 219  C6   H6    single    0.930  0.020  1.080
 219  O17  C7    double    1.216  0.020  1.216
 219  C7   H7    single    0.930  0.020  1.080
 219  P9   O8    single    1.620  0.020  1.620
 219  O19  P9    double    1.473  0.020  1.473
 219  O10  P9    single    1.585  0.020  1.585
 219  P9   O11   single    1.586  0.020  1.586
 219  C12  O10   single    1.442  0.020  1.442
 219  O11  HO11  single    0.850  0.020  0.980
 219  C21  C12   single    1.515  0.020  1.515
 219  C12  H12   single    0.970  0.020  1.090
 219  C12  H12A  single    0.970  0.020  1.090
 219  C24  C21   single    1.529  0.020  1.529
 219  C21  C28   single    1.530  0.020  1.530
 219  C21  H21   single    0.970  0.020  1.090
 219  C24  C25   single    1.525  0.020  1.525
 219  C24  H24   single    0.970  0.020  1.090
 219  C24  H24A  single    0.970  0.020  1.090
 219  C25  C26   single    1.524  0.020  1.524
 219  C25  H25   single    0.970  0.020  1.090
 219  C25  H25A  single    0.970  0.020  1.090
 219  C26  C27   single    1.525  0.020  1.525
 219  C26  H26   single    0.970  0.020  1.090
 219  C26  H26A  single    0.970  0.020  1.090
 219  C28  C27   single    1.525  0.020  1.525
 219  C27  H27   single    0.970  0.020  1.090
 219  C27  H27A  single    0.970  0.020  1.090
 219  C28  H28   single    0.970  0.020  1.090
 219  C28  H28A  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
 219  H1    C1   C6   119.23  3.000
 219  H1    C1   C2   120.04  3.000
 219  C6    C1   C2   120.72  3.000
 219  H2    C2   C3   120.30  3.000
 219  H2    C2   C1   120.39  3.000
 219  C3    C2   C1   119.30  3.000
 219  H3    C3   C4   118.99  3.000
 219  H3    C3   C2   119.94  3.000
 219  C4    C3   C2   121.06  3.000
 219  C7    C4   C5   125.01  3.000
 219  C5    C4   C3   118.59  3.000
 219  C7    C4   C3   116.40  3.000
 219  O8    C5   C6   119.38  3.000
 219  C6    C5   C4   120.66  3.000
 219  O8    C5   C4   119.76  3.000
 219  H6    C6   C5   119.88  3.000
 219  H6    C6   C1   120.50  3.000
 219  C5    C6   C1   119.60  3.000
 219  H7    C7   O17  119.38  3.000
 219  H7    C7   C4   113.87  3.000
 219  O17   C7   C4   126.73  3.000
 219  P9    O8   C5   122.22  3.000
 219  O19   P9   O11  111.80  3.000
 219  O11   P9   O10  108.81  3.000
 219  O19   P9   O10  117.15  3.000
 219  O11   P9   O8   105.23  3.000
 219  O10   P9   O8    95.58  3.000
 219  O19   P9   O8   116.65  3.000
 219  C12   O10  P9   120.57  3.000
 219  HO11  O11  P9   112.33  3.000
 219  H12A  C12  H12  107.65  3.000
 219  H12A  C12  C21  109.75  3.000
 219  H12   C12  C21  111.05  3.000
 219  H12A  C12  O10  111.10  3.000
 219  H12   C12  O10  107.45  3.000
 219  C21   C12  O10  109.81  3.000
 219  H21   C21  C28  107.78  3.000
 219  H21   C21  C24  108.51  3.000
 219  C28   C21  C24  110.69  3.000
 219  H21   C21  C12  108.22  3.000
 219  C28   C21  C12  109.05  3.000
 219  C24   C21  C12  112.45  3.000
 219  H24A  C24  H24  106.74  3.000
 219  H24A  C24  C25  109.42  3.000
 219  H24   C24  C25  109.42  3.000
 219  H24A  C24  C21  110.44  3.000
 219  H24   C24  C21  109.11  3.000
 219  C25   C24  C21  111.59  3.000
 219  H25A  C25  H25  106.40  3.000
 219  H25A  C25  C26  109.36  3.000
 219  H25   C25  C26  110.40  3.000
 219  H25A  C25  C24  109.16  3.000
 219  H25   C25  C24  109.81  3.000
 219  C26   C25  C24  111.57  3.000
 219  H26A  C26  H26  106.56  3.000
 219  H26A  C26  C27  110.29  3.000
 219  H26   C26  C27  109.19  3.000
 219  H26A  C26  C25  110.35  3.000
 219  H26   C26  C25  109.27  3.000
 219  C27   C26  C25  111.07  3.000
 219  H27A  C27  H27  106.47  3.000
 219  H27A  C27  C28  109.35  3.000
 219  H27   C27  C28  109.74  3.000
 219  H27A  C27  C26  109.47  3.000
 219  H27   C27  C26  110.38  3.000
 219  C28   C27  C26  111.31  3.000
 219  H28A  C28  H28  106.54  3.000
 219  H28A  C28  C27  109.09  3.000
 219  H28   C28  C27  110.13  3.000
 219  H28A  C28  C21  109.31  3.000
 219  H28   C28  C21  109.97  3.000
 219  C27   C28  C21  111.66  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
 219  CONST_01  C4   C3   C2   C1      0.00   0.0  0
 219  CONST_02  C4   C5   C6   C1      0.00   0.0  0
 219  CONST_03  C5   C6   C1   C2      0.00   0.0  0
 219  CONST_04  C5   C4   C3   C2      0.00   0.0  0
 219  CONST_05  C6   C1   C2   C3      0.00   0.0  0
 219  CONST_06  C6   C5   C4   C3      0.00   0.0  0
 219  CONST_07  O8   C5   C6   C1    180.00   0.0  0
 219  CONST_08  C7   C4   C3   C2    180.00   0.0  0
 219  CONST_09  O8   C5   C4   C3    180.00   0.0  0
 219  CONST_10  C7   C4   C5   C6    180.00   0.0  0
 219  CONST_11  H3   C3   C2   C1    180.00   0.0  0
 219  CONST_12  H6   C6   C1   C2    180.00   0.0  0
 219  CONST_13  H1   C1   C2   C3    180.00   0.0  0
 219  CONST_14  H2   C2   C3   C4    180.00   0.0  0
 219  Var_01    C26  C25  C24  C21    55.26  30.0  1
 219  Var_02    C26  C27  C28  C21   -55.59  30.0  1
 219  Var_03    C27  C26  C25  C24   -55.16  30.0  1
 219  Var_04    C28  C27  C26  C25    55.24  30.0  1
 219  Var_05    O17  C7   C4   C3   -158.28  30.0  2
 219  Var_06    O19  P9   O8   C5    -60.42  30.0  1
 219  Var_07    C21  C12  O10  P9    132.53  30.0  1

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
 219  chir_02  C21  C12  C24  C28  positiv
 219  chir_03  P9   O19  O10  O11  both

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
 219  plan-1  C1   0.020
 219  plan-1  C2   0.020
 219  plan-1  C3   0.020
 219  plan-1  C4   0.020
 219  plan-1  C5   0.020
 219  plan-1  C6   0.020
 219  plan-1  C7   0.020
 219  plan-1  O8   0.020
 219  plan-1  H1   0.020
 219  plan-1  H2   0.020
 219  plan-1  H3   0.020
 219  plan-1  H6   0.020
 219  plan-2  C4   0.020
 219  plan-2  C7   0.020
 219  plan-2  O17  0.020
 219  plan-2  H7   0.020

