# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu May 28 15:10:47 2020
#   Inital geometry file: a 58 line input string
#   Ligand name: ethyl hydrogen propylamidophosphate
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCCN[P](O)(=O)OCC
#
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
 TC5  TC5  'ethyl hydrogen propylamidophosphate'  ligand  24  10  .  2021-08-24  2021-08-24  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_TC5
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
 TC5  C5    C  CH3   0  -0.669   3.9295  -0.7018   0.2472
 TC5  C4    C  CH2   0  -0.435   2.7130  -0.3376  -0.5909
 TC5  C3    C  CH2   0  -0.278   1.7080   0.4866   0.1994
 TC5  N     N  NH1   0  -0.783   0.5638   0.8704  -0.6161
 TC5  P     P  P     0   1.427  -0.9860   0.9206  -0.0577
 TC5  O2    O  O     0  -0.718  -1.9444   1.4348  -1.0597
 TC5  O3    O  O2    0  -0.598  -1.2613  -0.5538   0.5124
 TC5  C1    C  CH2   0  -0.178  -1.2638  -1.6727  -0.3898
 TC5  C2    C  CH3   0  -0.685  -1.4762  -2.9338   0.4102
 TC5  OXT   O  OH1   0  -0.747  -1.0882   1.7697   1.3008
 TC5  H51C  H  HCH3  0   0.222   4.4453   0.1907   0.6060
 TC5  H52C  H  HCH3  0   0.222   3.6466  -1.2922   1.1205
 TC5  H53C  H  HCH3  0   0.235   4.6444  -1.2881  -0.3297
 TC5  H41C  H  HCH2  0   0.225   3.0264   0.2260  -1.4742
 TC5  H42C  H  HCH2  0   0.227   2.2217  -1.2429  -0.9568
 TC5  H31C  H  HCH2  0   0.234   1.3587  -0.1020   1.0511
 TC5  H32C  H  HCH2  0   0.237   2.1998   1.3716   0.6167
 TC5  H     H  HNH1  0   0.400   0.7741   1.5322  -1.3503
 TC5  HXT   H  HOH1  0   0.489  -0.4752   1.5337   2.0087
 TC5  H11C  H  HCH2  0   0.234  -2.0610  -1.5451  -1.1261
 TC5  H12C  H  HCH2  0   0.230  -0.3145  -1.7137  -0.9296
 TC5  H21C  H  HCH3  0   0.238  -1.4780  -3.7910  -0.2627
 TC5  H22C  H  HCH3  0   0.234  -0.6797  -3.0819   1.1397
 TC5  H23C  H  HCH3  0   0.236  -2.4314  -2.9179   0.9350

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
 TC5  C5   C4    single  1.521  0.020  1.521
 TC5  C4   C3    single  1.521  0.020  1.521
 TC5  C3   N     single  1.457  0.020  1.457
 TC5  N    P     single  1.648  0.020  1.648
 TC5  P    O2    double  1.479  0.020  1.479
 TC5  P    O3    single  1.605  0.020  1.605
 TC5  P    OXT   single  1.605  0.020  1.605
 TC5  O3   C1    single  1.437  0.020  1.437
 TC5  C1   C2    single  1.509  0.020  1.509
 TC5  C5   H51C  single  0.970  0.020  1.090
 TC5  C5   H52C  single  0.970  0.020  1.090
 TC5  C5   H53C  single  0.970  0.020  1.090
 TC5  C4   H41C  single  0.970  0.020  1.090
 TC5  C4   H42C  single  0.970  0.020  1.090
 TC5  C3   H31C  single  0.970  0.020  1.090
 TC5  C3   H32C  single  0.970  0.020  1.090
 TC5  N    H     single  0.860  0.020  1.020
 TC5  OXT  HXT   single  0.850  0.020  0.980
 TC5  C1   H11C  single  0.970  0.020  1.090
 TC5  C1   H12C  single  0.970  0.020  1.090
 TC5  C2   H21C  single  0.970  0.020  1.090
 TC5  C2   H22C  single  0.970  0.020  1.090
 TC5  C2   H23C  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
 TC5  H53C  C5   H52C  107.61  3.000
 TC5  H53C  C5   H51C  107.70  3.000
 TC5  H52C  C5   H51C  107.56  3.000
 TC5  H53C  C5   C4    111.21  3.000
 TC5  H52C  C5   C4    111.28  3.000
 TC5  H51C  C5   C4    111.30  3.000
 TC5  H42C  C4   H41C  106.58  3.000
 TC5  H42C  C4   C3    109.01  3.000
 TC5  H41C  C4   C3    109.25  3.000
 TC5  H42C  C4   C5    110.22  3.000
 TC5  H41C  C4   C5    109.82  3.000
 TC5  C3    C4   C5    111.83  3.000
 TC5  H32C  C3   H31C  106.38  3.000
 TC5  H32C  C3   N     110.68  3.000
 TC5  H31C  C3   N     109.10  3.000
 TC5  H32C  C3   C4    109.82  3.000
 TC5  H31C  C3   C4    108.92  3.000
 TC5  N     C3   C4    111.77  3.000
 TC5  H     N    P     114.95  3.000
 TC5  H     N    C3    114.58  3.000
 TC5  P     N    C3    123.85  3.000
 TC5  OXT   P    O3    100.05  3.000
 TC5  OXT   P    O2    110.38  3.000
 TC5  O3    P    O2    116.68  3.000
 TC5  OXT   P    N     111.27  3.000
 TC5  O3    P    N     104.69  3.000
 TC5  O2    P    N     112.98  3.000
 TC5  C1    O3   P     119.51  3.000
 TC5  H12C  C1   H11C  107.78  3.000
 TC5  H12C  C1   C2    110.66  3.000
 TC5  H11C  C1   C2    110.62  3.000
 TC5  H12C  C1   O3    109.74  3.000
 TC5  H11C  C1   O3    109.47  3.000
 TC5  C2    C1   O3    108.55  3.000
 TC5  H23C  C2   H22C  108.67  3.000
 TC5  H23C  C2   H21C  107.89  3.000
 TC5  H22C  C2   H21C  107.91  3.000
 TC5  H23C  C2   C1    111.50  3.000
 TC5  H22C  C2   C1    111.45  3.000
 TC5  H21C  C2   C1    109.29  3.000
 TC5  HXT   OXT  P     116.79  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
 TC5  Var_01  N     C3  C4  C5   178.19  30.0  3
 TC5  Var_02  P     N   C3  C4   141.94  30.0  3
 TC5  Var_03  O2    P   N   C3   175.87  30.0  3
 TC5  Var_04  C2    C1  O3  P    177.19  30.0  3
 TC5  Var_05  H51C  C5  C4  C3   -59.68  30.0  3
 TC5  Var_06  H21C  C2  C1  O3  -179.88  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
 TC5  chir_01  P  O2  O3  OXT  both

