# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun Apr 19 16:31:37 2020
#   Inital geometry file: a 104 line input string
#   Ligand name: 3-phenylpropyl 2-(trimethylammonio)ethyl phosphate
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: C[N+](C)(C)CCO[P]([O-])(=O)OCCCc1ccccc1
#
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
 C6W  C6W  '3-phenylpropyl 2-(trimethylammonio)ethyl phosphate'  ligand  44  20  .  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_C6W
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
 C6W  C2    C  CH3    0  -0.567  -4.8877   0.1445  -1.1162
 C6W  C3    C  CH3    0  -0.549  -2.8194   1.4103  -1.0653
 C6W  C1    C  CH3    0  -0.546  -4.9356   2.5461  -0.7697
 C6W  C4    C  CH2    0  -0.341  -4.1485   1.1443   1.0237
 C6W  C5    C  CH2    0  -0.190  -3.6375  -0.1613   1.5866
 C6W  C10   C  CR16   0  -0.311   5.1680  -0.3913  -0.6164
 C6W  CAI   C  CR16   0  -0.311   4.4689   1.7081   0.2975
 C6W  C13   C  CR16   0  -0.240   5.7709   1.9669   0.7053
 C6W  C6    C  CH2    0  -0.144   0.5408  -0.7857  -0.0595
 C6W  C7    C  CH2    0  -0.456   1.9666  -0.4810   0.3538
 C6W  C9    C  CR6    0   0.137   4.1494   0.5266  -0.3687
 C6W  O3    O  OP    -1  -0.777  -1.9986  -2.8015   1.9867
 C6W  P     P  P      0   1.371  -1.7009  -1.7940   0.9246
 C6W  O4    O  O      0  -0.788  -2.1405  -2.0099  -0.4948
 C6W  O1    O  O2     0  -0.619  -2.2487  -0.3092   1.4104
 C6W  N     N  NT     1  -0.378  -4.1852   1.2913  -0.4770
 C6W  O2    O  O2     0  -0.612  -0.1093  -1.4663   1.0041
 C6W  C8    C  CH2    0  -0.517   2.7318   0.2246  -0.7665
 C6W  C12   C  CR16   0  -0.274   6.7775   1.0437   0.4528
 C6W  C11   C  CR16   0  -0.240   6.4717  -0.1376  -0.2108
 C6W  H11C  H  HCH3   0   0.294  -5.9527   2.4513  -0.3993
 C6W  H12C  H  HCH3   0   0.295  -4.4403   3.3803  -0.2802
 C6W  H13C  H  HCH3   0   0.293  -4.9498   2.7094  -1.8436
 C6W  H21C  H  HCH3   0   0.296  -4.2737  -0.7486  -1.0330
 C6W  H22C  H  HCH3   0   0.292  -5.8486  -0.0074  -0.6310
 C6W  H23C  H  HCH3   0   0.296  -5.0445   0.3759  -2.1666
 C6W  H31C  H  HCH3   0   0.285  -2.9236   1.6881  -2.1109
 C6W  H32C  H  HCH3   0   0.286  -2.2672   2.1831  -0.5374
 C6W  H33C  H  HCH3   0   0.294  -2.3059   0.4589  -0.9956
 C6W  H41C  H  HCH2   0   0.302  -5.1768   1.2715   1.3624
 C6W  H42C  H  HCH2   0   0.304  -3.5667   1.9841   1.4035
 C6W  H51C  H  HCH2   0   0.261  -3.8759  -0.1220   2.6541
 C6W  H52C  H  HCH2   0   0.235  -4.2114  -1.0004   1.1815
 C6W  H11   H  HCR6   0   0.252   7.2502  -0.8614  -0.4164
 C6W  H12   H  HCR6   0   0.253   7.7932   1.2450   0.7680
 C6W  H61C  H  HCH2   0   0.205   0.0251   0.1503  -0.3025
 C6W  H62C  H  HCH2   0   0.210   0.5360  -1.4011  -0.9644
 C6W  H71C  H  HCH2   0   0.233   1.9639   0.1495   1.2472
 C6W  H72C  H  HCH2   0   0.235   2.4817  -1.4091   0.6178
 C6W  H81C  H  HCH2   0   0.243   2.7280  -0.4046  -1.6610
 C6W  H82C  H  HCH2   0   0.243   2.2152   1.1508  -1.0326
 C6W  HAI   H  HCR6   0   0.245   3.6904   2.4359   0.4970
 C6W  H13   H  HCR6   0   0.252   6.0007   2.8917   1.2193
 C6W  H10   H  HCR6   0   0.245   4.9372  -1.3136  -1.1375

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
 C6W  C1   N     single    1.491  0.020  1.491
 C6W  C2   N     single    1.489  0.020  1.489
 C6W  C3   N     single    1.492  0.020  1.492
 C6W  C4   C5    single    1.511  0.020  1.511
 C6W  C4   N     single    1.508  0.020  1.508
 C6W  C5   O1    single    1.408  0.020  1.408
 C6W  C10  C11   aromatic  1.389  0.020  1.389
 C6W  C10  C9    aromatic  1.393  0.020  1.393
 C6W  C11  C12   aromatic  1.389  0.020  1.389
 C6W  C6   C7    single    1.515  0.020  1.515
 C6W  C6   O2    single    1.420  0.020  1.420
 C6W  C7   C8    single    1.529  0.020  1.529
 C6W  C9   C8    single    1.503  0.020  1.503
 C6W  C9   CAI   aromatic  1.394  0.020  1.394
 C6W  O3   P     deloc     1.494  0.020  1.494
 C6W  P    O4    deloc     1.502  0.020  1.502
 C6W  P    O1    single    1.656  0.020  1.656
 C6W  P    O2    single    1.627  0.020  1.627
 C6W  C12  C13   aromatic  1.389  0.020  1.389
 C6W  C13  CAI   aromatic  1.389  0.020  1.389
 C6W  C1   H11C  single    0.970  0.020  1.090
 C6W  C1   H12C  single    0.970  0.020  1.090
 C6W  C1   H13C  single    0.970  0.020  1.090
 C6W  C2   H21C  single    0.970  0.020  1.090
 C6W  C2   H22C  single    0.970  0.020  1.090
 C6W  C2   H23C  single    0.970  0.020  1.090
 C6W  C3   H31C  single    0.970  0.020  1.090
 C6W  C3   H32C  single    0.970  0.020  1.090
 C6W  C3   H33C  single    0.970  0.020  1.090
 C6W  C4   H41C  single    0.970  0.020  1.090
 C6W  C4   H42C  single    0.970  0.020  1.090
 C6W  C5   H51C  single    0.970  0.020  1.090
 C6W  C5   H52C  single    0.970  0.020  1.090
 C6W  C10  H10   single    0.930  0.020  1.080
 C6W  C11  H11   single    0.930  0.020  1.080
 C6W  C12  H12   single    0.930  0.020  1.080
 C6W  C6   H61C  single    0.970  0.020  1.090
 C6W  C6   H62C  single    0.970  0.020  1.090
 C6W  C7   H71C  single    0.970  0.020  1.090
 C6W  C7   H72C  single    0.970  0.020  1.090
 C6W  C8   H81C  single    0.970  0.020  1.090
 C6W  C8   H82C  single    0.970  0.020  1.090
 C6W  CAI  HAI   single    0.930  0.020  1.080
 C6W  C13  H13   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
 C6W  H23C  C2   H22C  109.48  3.000
 C6W  H23C  C2   H21C  109.30  3.000
 C6W  H22C  C2   H21C  110.51  3.000
 C6W  H23C  C2   N     108.59  3.000
 C6W  H22C  C2   N     109.45  3.000
 C6W  H21C  C2   N     109.48  3.000
 C6W  H33C  C3   H32C  110.64  3.000
 C6W  H33C  C3   H31C  109.38  3.000
 C6W  H32C  C3   H31C  109.53  3.000
 C6W  H33C  C3   N     109.78  3.000
 C6W  H32C  C3   N     109.29  3.000
 C6W  H31C  C3   N     108.17  3.000
 C6W  H13C  C1   H12C  109.62  3.000
 C6W  H13C  C1   H11C  109.75  3.000
 C6W  H12C  C1   H11C  109.88  3.000
 C6W  H13C  C1   N     109.10  3.000
 C6W  H12C  C1   N     109.16  3.000
 C6W  H11C  C1   N     109.32  3.000
 C6W  H42C  C4   H41C  107.78  3.000
 C6W  H42C  C4   N     106.53  3.000
 C6W  H41C  C4   N     105.95  3.000
 C6W  H42C  C4   C5    110.82  3.000
 C6W  H41C  C4   C5    107.70  3.000
 C6W  N     C4   C5    117.59  3.000
 C6W  H52C  C5   H51C  105.93  3.000
 C6W  H52C  C5   O1    112.99  3.000
 C6W  H51C  C5   O1    109.92  3.000
 C6W  H52C  C5   C4    110.32  3.000
 C6W  H51C  C5   C4    104.99  3.000
 C6W  O1    C5   C4    112.20  3.000
 C6W  H10   C10  C11   119.71  3.000
 C6W  H10   C10  C9    119.36  3.000
 C6W  C11   C10  C9    120.94  3.000
 C6W  HAI   CAI  C9    119.50  3.000
 C6W  HAI   CAI  C13   119.61  3.000
 C6W  C9    CAI  C13   120.89  3.000
 C6W  H13   C13  C12   120.01  3.000
 C6W  H13   C13  CAI   119.84  3.000
 C6W  C12   C13  CAI   120.15  3.000
 C6W  H62C  C6   H61C  107.15  3.000
 C6W  H62C  C6   O2    110.35  3.000
 C6W  H61C  C6   O2    111.10  3.000
 C6W  H62C  C6   C7    110.04  3.000
 C6W  H61C  C6   C7    109.35  3.000
 C6W  O2    C6   C7    108.83  3.000
 C6W  H72C  C7   H71C  107.05  3.000
 C6W  H72C  C7   C8    109.43  3.000
 C6W  H71C  C7   C8    109.50  3.000
 C6W  H72C  C7   C6    109.77  3.000
 C6W  H71C  C7   C6    109.66  3.000
 C6W  C8    C7   C6    111.33  3.000
 C6W  C8    C9   CAI   120.87  3.000
 C6W  CAI   C9   C10   118.42  3.000
 C6W  C8    C9   C10   120.67  3.000
 C6W  O2    P    O1     97.40  3.000
 C6W  O2    P    O4    111.20  3.000
 C6W  O1    P    O4    108.03  3.000
 C6W  O2    P    O3    107.22  3.000
 C6W  O1    P    O3    109.29  3.000
 C6W  O4    P    O3    121.11  3.000
 C6W  P     O1   C5    117.22  3.000
 C6W  C4    N    C1    106.83  3.000
 C6W  C4    N    C3    112.20  3.000
 C6W  C1    N    C3    108.44  3.000
 C6W  C4    N    C2    111.31  3.000
 C6W  C3    N    C2    108.91  3.000
 C6W  C1    N    C2    109.05  3.000
 C6W  P     O2   C6    120.51  3.000
 C6W  H82C  C8   H81C  106.66  3.000
 C6W  H82C  C8   C9    109.87  3.000
 C6W  H81C  C8   C9    109.59  3.000
 C6W  H82C  C8   C7    109.43  3.000
 C6W  H81C  C8   C7    109.39  3.000
 C6W  C9    C8   C7    111.76  3.000
 C6W  H12   C12  C11   120.26  3.000
 C6W  H12   C12  C13   120.23  3.000
 C6W  C11   C12  C13   119.51  3.000
 C6W  H11   C11  C12   120.07  3.000
 C6W  H11   C11  C10   119.83  3.000
 C6W  C12   C11  C10   120.10  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
 C6W  CONST_01  C13   C12  C11  C10     0.00   0.0  0
 C6W  CONST_02  C13   CAI  C9   C10     0.00   0.0  0
 C6W  CONST_03  C11   C10  C9   CAI     0.00   0.0  0
 C6W  CONST_04  C11   C12  C13  CAI     0.00   0.0  0
 C6W  CONST_05  C12   C11  C10  C9      0.00   0.0  0
 C6W  CONST_06  C12   C13  CAI  C9      0.00   0.0  0
 C6W  CONST_07  C8    C9   CAI  C13   180.00   0.0  0
 C6W  CONST_08  C11   C10  C9   C8    180.00   0.0  0
 C6W  CONST_09  H12   C12  C11  C10   180.00   0.0  0
 C6W  CONST_10  HAI   CAI  C9   C10   180.00   0.0  0
 C6W  CONST_11  H10   C10  C9   CAI   180.00   0.0  0
 C6W  CONST_12  H11   C11  C12  C13   180.00   0.0  0
 C6W  CONST_13  H13   C13  CAI  C9    180.00   0.0  0
 C6W  Var_01    C7    C8   C9   C10    90.21  30.0  2
 C6W  Var_02    C9    C8   C7   C6   -179.77  30.0  3
 C6W  Var_03    C5    C4   N    C2     51.46  30.0  3
 C6W  Var_04    O3    P    O1   C5    -64.16  30.0  1
 C6W  Var_05    N     C4   C5   O1     71.14  30.0  2
 C6W  Var_06    C8    C7   C6   O2    178.64  30.0  3
 C6W  Var_07    H11C  C1   N    C2     58.17  30.0  3
 C6W  Var_08    H31C  C3   N    C2     66.22  30.0  3
 C6W  Var_09    H21C  C2   N    C3     53.58  30.0  3
 C6W  Var_10    H51C  C5   O1   P     106.30  30.0  1
 C6W  Var_11    H61C  C6   O2   P      53.16  30.0  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
 C6W  plan-1  C10  0.020
 C6W  plan-1  CAI  0.020
 C6W  plan-1  C13  0.020
 C6W  plan-1  C9   0.020
 C6W  plan-1  C8   0.020
 C6W  plan-1  C12  0.020
 C6W  plan-1  C11  0.020
 C6W  plan-1  H11  0.020
 C6W  plan-1  H12  0.020
 C6W  plan-1  HAI  0.020
 C6W  plan-1  H13  0.020
 C6W  plan-1  H10  0.020

