P89
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
C2A | C2 | sing | 1.51Å | 1.53Å | |
O3 | C3 | sing | 1.36Å | 1.35Å | |
C2 | C3 | doub | 1.39Å | 1.39Å | Aromatic |
C2 | N1 | sing | 1.32Å | 1.34Å | Aromatic |
C3 | C4 | sing | 1.41Å | 1.39Å | Aromatic |
N1 | C6 | doub | 1.32Å | 1.32Å | Aromatic |
C4 | C4A | sing | 1.48Å | 1.39Å | |
C4 | C5 | doub | 1.40Å | 1.38Å | Aromatic |
N4A | C4A | doub | 1.29Å | 1.30Å | |
N4A | CA | sing | 1.47Å | 1.33Å | |
OAC | CAL | doub | 1.21Å | 1.23Å | |
C6 | C5 | sing | 1.38Å | 1.39Å | Aromatic |
CAF | CAG | sing | 1.53Å | 1.54Å | |
CAF | CAE | sing | 1.53Å | 1.54Å | |
CAG | CAH | sing | 1.53Å | 1.54Å | |
CAL | CA | sing | 1.51Å | 1.51Å | |
CAL | CAK | sing | 1.51Å | 1.53Å | |
CAH | CAI | sing | 1.53Å | 1.54Å | |
CAJ | CAI | sing | 1.53Å | 1.54Å | |
CAJ | CAK | sing | 1.53Å | 1.54Å | |
C5 | C5A | sing | 1.51Å | 1.52Å | |
CAE | CAD | sing | 1.53Å | 1.53Å | |
C5A | OP4 | sing | 1.43Å | 1.40Å | |
OP4 | P | sing | 1.61Å | 1.62Å | |
CAD | CAA | sing | 1.53Å | 1.54Å | |
OP1 | P | doub | 1.48Å | 1.48Å | |
P | OP3 | sing | 1.61Å | 1.60Å | |
P | OP2 | sing | 1.61Å | 1.60Å | |
CAA | H1 | sing | 1.09Å | 1.10Å | |
CAA | H2 | sing | 1.09Å | 1.10Å | |
CAA | H3 | sing | 1.09Å | 1.10Å | |
CAD | H4 | sing | 1.09Å | 1.10Å | |
CAD | H5 | sing | 1.09Å | 1.10Å | |
CAE | H6 | sing | 1.09Å | 1.10Å | |
CAE | H7 | sing | 1.09Å | 1.10Å | |
CAF | H8 | sing | 1.09Å | 1.10Å | |
CAF | H9 | sing | 1.09Å | 1.10Å | |
CAG | H10 | sing | 1.09Å | 1.10Å | |
CAG | H11 | sing | 1.09Å | 1.10Å | |
CAH | H12 | sing | 1.09Å | 1.10Å | |
CAH | H13 | sing | 1.09Å | 1.10Å | |
CAI | H14 | sing | 1.09Å | 1.10Å | |
CAI | H15 | sing | 1.09Å | 1.10Å | |
CAJ | H16 | sing | 1.09Å | 1.10Å | |
CAJ | H17 | sing | 1.09Å | 1.10Å | |
CAK | H18 | sing | 1.09Å | 1.10Å | |
CAK | H19 | sing | 1.09Å | 1.10Å | |
CA | H20 | sing | 1.09Å | 1.10Å | |
CA | H21 | sing | 1.09Å | 1.10Å | |
C4A | H22 | sing | 1.08Å | 1.08Å | |
O3 | H23 | sing | 0.97Å | 0.95Å | |
C2A | H24 | sing | 1.09Å | 1.10Å | |
C2A | H25 | sing | 1.09Å | 1.10Å | |
C2A | H26 | sing | 1.09Å | 1.10Å | |
C6 | H27 | sing | 1.08Å | 1.08Å | |
C5A | H28 | sing | 1.09Å | 1.10Å | |
C5A | H29 | sing | 1.09Å | 1.10Å | |
OP2 | H30 | sing | 0.97Å | 0.95Å | |
OP3 | H31 | sing | 0.97Å | 0.95Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
C2A | C2 | C3 | 120.7° | 119.6° |
C2A | C2 | N1 | 119.8° | 119.6° |
C2 | C2A | H24 | 109.5° | 109.5° |
C2 | C2A | H25 | 109.5° | 109.5° |
C2 | C2A | H26 | 109.4° | 109.5° |
O3 | C3 | C2 | 120.5° | 120.6° |
O3 | C3 | C4 | 119.3° | 120.5° |
C3 | O3 | H23 | 109.5° | 114.0° |
C3 | C2 | N1 | 119.5° | 120.8° |
C2 | C3 | C4 | 120.1° | 118.9° |
C2 | N1 | C6 | 121.1° | 122.2° |
C3 | C4 | C4A | 117.6° | 121.0° |
C3 | C4 | C5 | 119.1° | 118.0° |
N1 | C6 | C5 | 122.2° | 121.1° |
N1 | C6 | H27 | 118.9° | 119.4° |
C4A | C4 | C5 | 123.2° | 121.0° |
C4 | C4A | N4A | 120.0° | 120.0° |
C4 | C4A | H22 | 120.0° | 120.0° |
C4 | C5 | C6 | 118.0° | 119.1° |
C4 | C5 | C5A | 123.8° | 120.5° |
C4A | N4A | CA | 125.4° | 120.0° |
N4A | C4A | H22 | 120.0° | 120.0° |
N4A | CA | CAL | 107.4° | 109.4° |
N4A | CA | H20 | 110.0° | 109.5° |
N4A | CA | H21 | 110.0° | 109.5° |
OAC | CAL | CA | 116.4° | 120.0° |
OAC | CAL | CAK | 119.9° | 120.0° |
C6 | C5 | C5A | 118.2° | 120.5° |
C5 | C6 | H27 | 118.9° | 119.5° |
CAG | CAF | CAE | 113.4° | 109.5° |
CAF | CAG | CAH | 111.9° | 109.5° |
CAG | CAF | H8 | 108.5° | 109.4° |
CAG | CAF | H9 | 108.5° | 109.4° |
CAF | CAG | H10 | 108.8° | 109.5° |
CAF | CAG | H11 | 108.8° | 109.5° |
CAF | CAE | CAD | 111.9° | 109.5° |
CAF | CAE | H6 | 108.9° | 109.5° |
CAF | CAE | H7 | 108.9° | 109.5° |
CAE | CAF | H8 | 108.5° | 109.5° |
CAE | CAF | H9 | 108.5° | 109.5° |
CAG | CAH | CAI | 112.2° | 109.5° |
CAH | CAG | H10 | 108.9° | 109.5° |
CAH | CAG | H11 | 108.9° | 109.5° |
CAG | CAH | H12 | 108.8° | 109.5° |
CAG | CAH | H13 | 108.8° | 109.5° |
CA | CAL | CAK | 123.7° | 119.9° |
CAL | CA | H20 | 110.0° | 109.5° |
CAL | CA | H21 | 110.0° | 109.5° |
CAL | CAK | CAJ | 108.8° | 109.5° |
CAL | CAK | H18 | 109.6° | 109.5° |
CAL | CAK | H19 | 109.6° | 109.5° |
CAH | CAI | CAJ | 111.4° | 109.5° |
CAI | CAH | H12 | 108.8° | 109.5° |
CAI | CAH | H13 | 108.8° | 109.4° |
CAH | CAI | H14 | 109.0° | 109.5° |
CAH | CAI | H15 | 109.0° | 109.4° |
CAI | CAJ | CAK | 112.1° | 109.5° |
CAJ | CAI | H14 | 109.0° | 109.4° |
CAJ | CAI | H15 | 109.0° | 109.5° |
CAI | CAJ | H16 | 108.8° | 109.5° |
CAI | CAJ | H17 | 108.8° | 109.5° |
CAK | CAJ | H16 | 108.8° | 109.4° |
CAK | CAJ | H17 | 108.8° | 109.4° |
CAJ | CAK | H18 | 109.6° | 109.4° |
CAJ | CAK | H19 | 109.6° | 109.4° |
C5 | C5A | OP4 | 109.8° | 109.5° |
C5 | C5A | H28 | 109.4° | 109.5° |
C5 | C5A | H29 | 109.4° | 109.4° |
CAE | CAD | CAA | 110.9° | 109.5° |
CAE | CAD | H4 | 109.1° | 109.5° |
CAE | CAD | H5 | 109.1° | 109.4° |
CAD | CAE | H6 | 108.9° | 109.5° |
CAD | CAE | H7 | 108.9° | 109.5° |
C5A | OP4 | P | 120.6° | 123.0° |
OP4 | C5A | H28 | 109.4° | 109.5° |
OP4 | C5A | H29 | 109.4° | 109.5° |
OP4 | P | OP1 | 111.1° | 109.5° |
OP4 | P | OP3 | 103.3° | 109.4° |
OP4 | P | OP2 | 107.4° | 109.5° |
CAD | CAA | H1 | 109.5° | 109.4° |
CAD | CAA | H2 | 109.5° | 109.5° |
CAD | CAA | H3 | 109.5° | 109.4° |
CAA | CAD | H4 | 109.1° | 109.5° |
CAA | CAD | H5 | 109.1° | 109.5° |
OP1 | P | OP3 | 116.7° | 109.5° |
OP1 | P | OP2 | 110.6° | 109.5° |
OP3 | P | OP2 | 107.2° | 109.5° |
P | OP3 | H31 | 109.5° | 114.0° |
P | OP2 | H30 | 109.5° | 114.0° |
H1 | CAA | H2 | 109.5° | 109.5° |
H1 | CAA | H3 | 109.5° | 109.4° |
H2 | CAA | H3 | 109.5° | 109.5° |
H4 | CAD | H5 | 109.5° | 109.4° |
H6 | CAE | H7 | 109.5° | 109.5° |
H8 | CAF | H9 | 109.5° | 109.5° |
H10 | CAG | H11 | 109.5° | 109.5° |
H12 | CAH | H13 | 109.5° | 109.4° |
H14 | CAI | H15 | 109.5° | 109.5° |
H16 | CAJ | H17 | 109.5° | 109.4° |
H18 | CAK | H19 | 109.5° | 109.4° |
H20 | CA | H21 | 109.5° | 109.5° |
H24 | C2A | H25 | 109.5° | 109.4° |
H24 | C2A | H26 | 109.5° | 109.4° |
H25 | C2A | H26 | 109.5° | 109.4° |
H28 | C5A | H29 | 109.5° | 109.5° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
C2A | C2 | C3 | O3 | 1.8° | 0.0° |
C2A | C2 | C3 | N1 | 178.5° | 180.0° |
C2A | C2 | C3 | C4 | 178.8° | 180.0° |
C2A | C2 | N1 | C6 | 178.7° | 180.0° |
C2 | C2A | H24 | H25 | 120.0° | 120.0° |
C2 | C2A | H24 | H26 | 120.0° | 120.1° |
C2 | C2A | H25 | H26 | 120.0° | 120.1° |
O3 | C3 | C2 | C4 | 179.4° | 180.0° |
O3 | C3 | C2 | N1 | 179.7° | 180.0° |
O3 | C3 | C4 | C4A | 1.9° | 0.0° |
O3 | C3 | C4 | C5 | 179.4° | 179.8° |
C3 | C2 | N1 | C6 | 0.2° | 0.0° |
C2 | C3 | C4 | C4A | 177.5° | 180.0° |
C2 | C3 | C4 | C5 | 0.1° | 0.3° |
C2 | C3 | O3 | H23 | 180.0° | 90.0° |
C3 | C2 | C2A | H24 | 178.5° | 90.0° |
C3 | C2 | C2A | H25 | 61.5° | 150.0° |
C3 | C2 | C2A | H26 | 58.4° | 30.0° |
N1 | C2 | C3 | C4 | 0.4° | 0.0° |
C2 | N1 | C6 | C5 | 0.3° | 0.3° |
N1 | C2 | C2A | H24 | 0.0° | 90.0° |
N1 | C2 | C2A | H25 | 120.0° | 30.0° |
N1 | C2 | C2A | H26 | 120.0° | 150.0° |
C2 | N1 | C6 | H27 | 179.7° | 180.0° |
C3 | C4 | C4A | C5 | 177.4° | 179.7° |
C3 | C4 | C4A | N4A | 69.6° | 0.3° |
C3 | C4 | C5 | C6 | 0.4° | 0.5° |
C3 | C4 | C5 | C5A | 179.7° | 179.7° |
C3 | C4 | C4A | H22 | 110.4° | 179.7° |
C4 | C3 | O3 | H23 | 0.6° | 90.1° |
N1 | C6 | C5 | C4 | 0.6° | 0.5° |
N1 | C6 | C5 | H27 | 180.0° | 179.7° |
N1 | C6 | C5 | C5A | 179.5° | 179.7° |
C4 | C4A | N4A | H22 | 180.0° | 180.0° |
C4 | C4A | N4A | CA | 176.1° | 180.0° |
C4A | C4 | C5 | C6 | 177.8° | 179.8° |
C4A | C4 | C5 | C5A | 2.4° | 0.0° |
C5 | C4 | C4A | N4A | 113.0° | 180.0° |
C4 | C5 | C6 | C5A | 179.8° | 179.8° |
C4 | C5 | C5A | OP4 | 80.9° | 180.0° |
C5 | C4 | C4A | H22 | 67.0° | 0.0° |
C4 | C5 | C6 | H27 | 179.4° | 179.8° |
C4 | C5 | C5A | H28 | 159.0° | 60.0° |
C4 | C5 | C5A | H29 | 39.1° | 60.0° |
C4A | N4A | CA | CAL | 175.2° | 115.0° |
C4A | N4A | CA | H20 | 65.1° | 5.0° |
C4A | N4A | CA | H21 | 55.6° | 125.0° |
N4A | CA | CAL | OAC | 0.8° | 0.0° |
N4A | CA | CAL | H20 | 119.7° | 120.0° |
N4A | CA | CAL | H21 | 119.7° | 120.0° |
N4A | CA | CAL | CAK | 178.6° | 180.0° |
N4A | CA | H20 | H21 | 121.0° | 120.0° |
CA | N4A | C4A | H22 | 3.9° | 0.0° |
OAC | CAL | CA | CAK | 179.5° | 179.9° |
OAC | CAL | CAK | CAJ | 1.6° | 0.0° |
OAC | CAL | CAK | H18 | 121.5° | 120.0° |
OAC | CAL | CAK | H19 | 118.3° | 120.0° |
OAC | CAL | CA | H20 | 120.5° | 119.9° |
OAC | CAL | CA | H21 | 118.8° | 120.0° |
C6 | C5 | C5A | OP4 | 99.2° | 0.2° |
C6 | C5 | C5A | H28 | 20.8° | 120.2° |
C6 | C5 | C5A | H29 | 140.7° | 119.8° |
CAG | CAF | CAE | H8 | 120.6° | 120.0° |
CAG | CAF | CAE | H9 | 120.6° | 120.0° |
CAF | CAG | CAH | H10 | 120.3° | 120.0° |
CAF | CAG | CAH | H11 | 120.4° | 120.0° |
CAF | CAG | CAH | CAI | 179.0° | 180.0° |
CAG | CAF | CAE | CAD | 67.5° | 179.9° |
CAG | CAF | CAE | H6 | 52.9° | 60.0° |
CAG | CAF | CAE | H7 | 172.1° | 60.0° |
CAG | CAF | H8 | H9 | 118.2° | 119.9° |
CAF | CAG | H10 | H11 | 118.9° | 120.0° |
CAF | CAG | CAH | H12 | 58.6° | 60.0° |
CAF | CAG | CAH | H13 | 60.6° | 60.0° |
CAE | CAF | CAG | CAH | 80.6° | NaN° |
CAF | CAE | CAD | H6 | 120.4° | 120.0° |
CAF | CAE | CAD | H7 | 120.4° | 120.0° |
CAF | CAE | CAD | CAA | 166.3° | 180.0° |
CAF | CAE | CAD | H4 | 46.1° | 59.9° |
CAF | CAE | CAD | H5 | 73.5° | 60.0° |
CAF | CAE | H6 | H7 | 118.9° | 120.0° |
CAE | CAF | H8 | H9 | 118.2° | 120.1° |
CAE | CAF | CAG | H10 | 39.7° | 60.0° |
CAE | CAF | CAG | H11 | 159.0° | 60.0° |
CAG | CAH | CAI | H12 | 120.4° | 120.0° |
CAG | CAH | CAI | H13 | 120.4° | 120.0° |
CAG | CAH | CAI | CAJ | 177.6° | 180.0° |
CAH | CAG | CAF | H8 | 39.9° | 60.0° |
CAH | CAG | CAF | H9 | 158.8° | 60.0° |
CAH | CAG | H10 | H11 | 118.9° | 120.0° |
CAG | CAH | H12 | H13 | 118.8° | 120.0° |
CAG | CAH | CAI | H14 | 62.1° | 60.0° |
CAG | CAH | CAI | H15 | 57.4° | 60.0° |
CA | CAL | CAK | CAJ | 177.9° | 180.0° |
CA | CAL | CAK | H18 | 58.0° | 60.0° |
CA | CAL | CAK | H19 | 62.2° | 60.0° |
CAL | CA | H20 | H21 | 121.0° | 120.0° |
CAL | CAK | CAJ | CAI | 171.5° | 180.0° |
CAL | CAK | CAJ | H18 | 119.9° | 120.0° |
CAL | CAK | CAJ | H19 | 119.9° | 120.0° |
CAL | CAK | CAJ | H16 | 51.1° | 60.0° |
CAL | CAK | CAJ | H17 | 68.1° | 60.0° |
CAL | CAK | H18 | H19 | 120.3° | 120.1° |
CAK | CAL | CA | H20 | 58.9° | 60.0° |
CAK | CAL | CA | H21 | 61.7° | 60.0° |
CAH | CAI | CAJ | H14 | 120.3° | 120.0° |
CAH | CAI | CAJ | H15 | 120.3° | 119.9° |
CAH | CAI | CAJ | CAK | 175.5° | 180.0° |
CAI | CAH | CAG | H10 | 60.7° | 60.0° |
CAI | CAH | CAG | H11 | 58.6° | 60.0° |
CAI | CAH | H12 | H13 | 118.8° | 119.9° |
CAH | CAI | H14 | H15 | 119.1° | 120.0° |
CAH | CAI | CAJ | H16 | 64.1° | 60.0° |
CAH | CAI | CAJ | H17 | 55.1° | 60.0° |
CAI | CAJ | CAK | H16 | 120.4° | 120.0° |
CAI | CAJ | CAK | H17 | 120.4° | 120.0° |
CAJ | CAI | CAH | H12 | 57.2° | 60.0° |
CAJ | CAI | CAH | H13 | 62.0° | 60.0° |
CAJ | CAI | H14 | H15 | 119.1° | 120.1° |
CAI | CAJ | H16 | H17 | 118.8° | 120.0° |
CAI | CAJ | CAK | H18 | 51.6° | 60.0° |
CAI | CAJ | CAK | H19 | 68.6° | 60.0° |
CAK | CAJ | CAI | H14 | 55.2° | 60.0° |
CAK | CAJ | CAI | H15 | 64.3° | 60.0° |
CAK | CAJ | H16 | H17 | 118.8° | 119.9° |
CAJ | CAK | H18 | H19 | 120.3° | 119.9° |
C5 | C5A | OP4 | H28 | 120.0° | 120.0° |
C5 | C5A | OP4 | H29 | 120.1° | 120.0° |
C5 | C5A | OP4 | P | 152.4° | 180.0° |
C5A | C5 | C6 | H27 | 0.5° | 0.0° |
C5 | C5A | H28 | H29 | 119.9° | 120.0° |
CAE | CAD | CAA | H4 | 120.2° | 120.0° |
CAE | CAD | CAA | H5 | 120.2° | 120.0° |
CAE | CAD | CAA | H1 | 180.0° | 179.9° |
CAE | CAD | CAA | H2 | 60.0° | 60.0° |
CAE | CAD | CAA | H3 | 60.0° | 60.0° |
CAE | CAD | H4 | H5 | 119.3° | 119.9° |
CAD | CAE | H6 | H7 | 118.9° | 120.0° |
CAD | CAE | CAF | H8 | 171.9° | 60.0° |
CAD | CAE | CAF | H9 | 53.1° | 60.1° |
C5A | OP4 | P | OP1 | 73.8° | 55.0° |
C5A | OP4 | P | OP3 | 160.4° | 175.0° |
C5A | OP4 | P | OP2 | 47.2° | 65.0° |
OP4 | C5A | H28 | H29 | 119.9° | 120.0° |
OP4 | P | OP1 | OP3 | 118.0° | 119.9° |
OP4 | P | OP1 | OP2 | 119.1° | 120.0° |
OP4 | P | OP3 | OP2 | 113.2° | 120.0° |
P | OP4 | C5A | H28 | 87.6° | 60.0° |
P | OP4 | C5A | H29 | 32.3° | 60.0° |
OP4 | P | OP2 | H30 | 121.4° | 59.9° |
OP4 | P | OP3 | H31 | 122.2° | 180.0° |
CAD | CAA | H1 | H2 | 120.0° | 120.0° |
CAD | CAA | H1 | H3 | 120.0° | 119.9° |
CAD | CAA | H2 | H3 | 120.0° | 120.0° |
CAA | CAD | H4 | H5 | 119.4° | 120.0° |
CAA | CAD | CAE | H6 | 73.3° | 60.0° |
CAA | CAD | CAE | H7 | 46.0° | 60.0° |
OP1 | P | OP3 | OP2 | 124.6° | 120.0° |
OP1 | P | OP2 | H30 | 0.0° | 180.0° |
OP1 | P | OP3 | H31 | 0.0° | 60.0° |
OP3 | P | OP2 | H30 | 128.2° | 60.0° |
OP2 | P | OP3 | H31 | 124.6° | 60.0° |
H1 | CAA | H2 | H3 | 120.0° | 120.0° |
H1 | CAA | CAD | H4 | 59.8° | 60.0° |
H1 | CAA | CAD | H5 | 59.8° | 60.0° |
H2 | CAA | CAD | H4 | 179.8° | 60.0° |
H2 | CAA | CAD | H5 | 60.2° | 180.0° |
H3 | CAA | CAD | H4 | 60.2° | 180.0° |
H3 | CAA | CAD | H5 | 179.8° | 59.9° |
H4 | CAD | CAE | H6 | 166.5° | 180.0° |
H4 | CAD | CAE | H7 | 74.2° | 60.0° |
H5 | CAD | CAE | H6 | 46.9° | 60.0° |
H5 | CAD | CAE | H7 | 166.2° | 180.0° |
H6 | CAE | CAF | H8 | 67.7° | 180.0° |
H6 | CAE | CAF | H9 | 173.5° | 60.0° |
H7 | CAE | CAF | H8 | 51.5° | 60.0° |
H7 | CAE | CAF | H9 | 67.3° | 179.9° |
H8 | CAF | CAG | H10 | 160.3° | 180.0° |
H8 | CAF | CAG | H11 | 80.5° | 60.1° |
H9 | CAF | CAG | H10 | 80.9° | 60.0° |
H9 | CAF | CAG | H11 | 38.4° | 180.0° |
H10 | CAG | CAH | H12 | 178.9° | 180.0° |
H10 | CAG | CAH | H13 | 59.7° | 60.0° |
H11 | CAG | CAH | H12 | 61.8° | 60.0° |
H11 | CAG | CAH | H13 | 179.0° | 180.0° |
H12 | CAH | CAI | H14 | 177.5° | 179.9° |
H12 | CAH | CAI | H15 | 63.0° | 60.0° |
H13 | CAH | CAI | H14 | 58.3° | 60.0° |
H13 | CAH | CAI | H15 | 177.8° | 180.0° |
H14 | CAI | CAJ | H16 | 175.6° | 180.0° |
H14 | CAI | CAJ | H17 | 65.2° | 59.9° |
H15 | CAI | CAJ | H16 | 56.2° | 60.0° |
H15 | CAI | CAJ | H17 | 175.4° | 180.0° |
H16 | CAJ | CAK | H18 | 68.8° | NaN° |
H16 | CAJ | CAK | H19 | 171.0° | 60.1° |
H17 | CAJ | CAK | H18 | 172.0° | 60.1° |
H17 | CAJ | CAK | H19 | 51.8° | 180.0° |
H24 | C2A | H25 | H26 | 120.0° | 119.9° |