# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun May 17 05:04:48 2020
#   Inital geometry file: a 66 line input string
#   Ligand name: 6-aminohexyl dihydrogen phosphate
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: NCCCCCCO[P](O)(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
 N68  N68  '6-aminohexyl dihydrogen phosphate'  ligand  28  12  .  2021-08-15  2021-08-15  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_N68
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
 N68  N1    N  NH2   0  -0.801   6.8145   0.3561  -0.0734
 N68  C1    C  CH2   0  -0.270   5.6279  -0.4550   0.1604
 N68  C2    C  CH2   0  -0.424   4.3592   0.3509  -0.0699
 N68  C3    C  CH2   0  -0.417   3.0930  -0.4707   0.1315
 N68  C4    C  CH2   0  -0.426   1.8205   0.3349  -0.0963
 N68  C5    C  CH2   0  -0.460   0.5563  -0.4928   0.1037
 N68  C6    C  CH2   0  -0.156  -0.6842   0.3352  -0.1455
 N68  O     O  O2    0  -0.592  -1.8407  -0.4937   0.0652
 N68  P     P  P     0   1.454  -3.2992   0.1210  -0.1201
 N68  OP1   O  OH1   0  -0.733  -4.1081  -1.2215   0.1729
 N68  OP2   O  OH1   0  -0.744  -3.5492   1.1197   1.1043
 N68  OP3   O  O     0  -0.713  -3.5698   0.8256  -1.3875
 N68  HN11  H  HNH2  0   0.336   6.8735   1.0760   0.6365
 N68  HN12  H  HNH2  0   0.345   7.6427  -0.2125   0.0488
 N68  H11   H  HCH2  0   0.210   5.6480  -1.2953  -0.5396
 N68  H12   H  HCH2  0   0.186   5.5895  -0.8970   1.1671
 N68  H21   H  HCH2  0   0.210   4.3481   1.2087   0.6124
 N68  H22   H  HCH2  0   0.212   4.3763   0.7624  -1.0840
 N68  H31   H  HCH2  0   0.212   3.1039  -1.3280  -0.5502
 N68  H32   H  HCH2  0   0.212   3.0825  -0.8872   1.1444
 N68  H41   H  HCH2  0   0.218   1.8082   1.1927   0.5847
 N68  H42   H  HCH2  0   0.218   1.8307   0.7491  -1.1098
 N68  H51   H  HCH2  0   0.231   0.5648  -1.3492  -0.5767
 N68  H52   H  HCH2  0   0.231   0.5329  -0.8901   1.1224
 N68  H61   H  HCH2  0   0.231  -0.7117   1.1909   0.5355
 N68  H62   H  HCH2  0   0.233  -0.6887   0.7185  -1.1692
 N68  HN21  H  HOH1  0   0.503  -5.0579  -1.1527   0.0080
 N68  HN22  H  HOH1  0   0.495  -3.4460   0.7362   1.9855

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
 N68  N1   C1    single  1.456  0.020  1.456
 N68  C1   C2    single  1.521  0.020  1.521
 N68  C2   C3    single  1.523  0.020  1.523
 N68  C3   C4    single  1.523  0.020  1.523
 N68  C4   C5    single  1.524  0.020  1.524
 N68  C5   C6    single  1.512  0.020  1.512
 N68  C6   O     single  1.438  0.020  1.438
 N68  O    P     single  1.594  0.020  1.594
 N68  P    OP1   single  1.595  0.020  1.595
 N68  P    OP2   single  1.600  0.020  1.600
 N68  P    OP3   double  1.475  0.020  1.475
 N68  N1   HN11  single  0.890  0.020  1.040
 N68  N1   HN12  single  0.890  0.020  1.040
 N68  C1   H11   single  0.970  0.020  1.090
 N68  C1   H12   single  0.970  0.020  1.090
 N68  C2   H21   single  0.970  0.020  1.090
 N68  C2   H22   single  0.970  0.020  1.090
 N68  C3   H31   single  0.970  0.020  1.090
 N68  C3   H32   single  0.970  0.020  1.090
 N68  C4   H41   single  0.970  0.020  1.090
 N68  C4   H42   single  0.970  0.020  1.090
 N68  C5   H51   single  0.970  0.020  1.090
 N68  C5   H52   single  0.970  0.020  1.090
 N68  C6   H61   single  0.970  0.020  1.090
 N68  C6   H62   single  0.970  0.020  1.090
 N68  OP1  HN21  single  0.850  0.020  0.980
 N68  OP2  HN22  single  0.850  0.020  0.980

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
 N68  HN12  N1   HN11  105.49  3.000
 N68  HN12  N1   C1    109.54  3.000
 N68  HN11  N1   C1    109.32  3.000
 N68  H12   C1   H11   106.12  3.000
 N68  H12   C1   C2    108.81  3.000
 N68  H11   C1   C2    109.00  3.000
 N68  H12   C1   N1    113.53  3.000
 N68  H11   C1   N1    108.07  3.000
 N68  C2    C1   N1    111.12  3.000
 N68  H22   C2   H21   106.42  3.000
 N68  H22   C2   C3    109.78  3.000
 N68  H21   C2   C3    109.36  3.000
 N68  H22   C2   C1    109.06  3.000
 N68  H21   C2   C1    109.21  3.000
 N68  C3    C2   C1    112.82  3.000
 N68  H32   C3   H31   106.14  3.000
 N68  H32   C3   C4    109.36  3.000
 N68  H31   C3   C4    109.22  3.000
 N68  H32   C3   C2    109.60  3.000
 N68  H31   C3   C2    109.37  3.000
 N68  C4    C3   C2    112.92  3.000
 N68  H42   C4   H41   106.22  3.000
 N68  H42   C4   C5    109.55  3.000
 N68  H41   C4   C5    109.53  3.000
 N68  H42   C4   C3    109.31  3.000
 N68  H41   C4   C3    109.30  3.000
 N68  C5    C4   C3    112.71  3.000
 N68  H52   C5   H51   107.16  3.000
 N68  H52   C5   C6    109.57  3.000
 N68  H51   C5   C6    109.42  3.000
 N68  H52   C5   C4    109.71  3.000
 N68  H51   C5   C4    109.70  3.000
 N68  C6    C5   C4    111.19  3.000
 N68  H62   C6   H61   107.97  3.000
 N68  H62   C6   O     109.63  3.000
 N68  H61   C6   O     109.84  3.000
 N68  H62   C6   C5    110.47  3.000
 N68  H61   C6   C5    110.26  3.000
 N68  O     C6   C5    108.66  3.000
 N68  P     O    C6    119.77  3.000
 N68  OP3   P    OP2   109.32  3.000
 N68  OP3   P    OP1   117.83  3.000
 N68  OP2   P    OP1   107.80  3.000
 N68  OP3   P    O     116.88  3.000
 N68  OP2   P    O     107.15  3.000
 N68  OP1   P    O      96.78  3.000
 N68  HN21  OP1  P     114.03  3.000
 N68  HN22  OP2  P     115.69  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
 N68  Var_01  C3    C2  C1  N1   178.61  30.0  3
 N68  Var_02  C4    C3  C2  C1   179.90  30.0  3
 N68  Var_03  C5    C4  C3  C2   179.88  30.0  3
 N68  Var_04  C6    C5  C4  C3  -179.37  30.0  3
 N68  Var_05  O     C6  C5  C4  -179.66  30.0  3
 N68  Var_06  OP1   P   O   C6   177.85  30.0  3
 N68  Var_07  HN11  N1  C1  C2    67.19  30.0  3

