5A9
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
OBF | CBA | sing | 1.43Å | 1.42Å | |
NBB | CAU | sing | 1.46Å | 1.47Å | |
NBB | NBG | doub | 1.12Å | 1.07Å | |
CBA | CAT | sing | 1.55Å | 1.51Å | |
CBA | CAZ | sing | 1.55Å | 1.49Å | |
CAU | CAT | sing | 1.53Å | 1.52Å | |
OAY | CAZ | sing | 1.43Å | 1.41Å | |
CAT | OAS | sing | 1.44Å | 1.40Å | |
NBG | NBI | doub | 1.12Å | 1.09Å | |
CAZ | CAR | sing | 1.54Å | 1.51Å | |
OAS | CAR | sing | 1.44Å | 1.41Å | |
CAR | N9 | sing | 1.47Å | 1.46Å | |
SAH | C8 | sing | 1.76Å | 1.71Å | |
SAH | CAI | sing | 1.81Å | 1.82Å | |
N9 | C8 | sing | 1.37Å | 1.32Å | Aromatic |
N9 | C4 | sing | 1.38Å | 1.32Å | Aromatic |
C8 | N7 | doub | 1.31Å | 1.32Å | Aromatic |
N3 | C4 | doub | 1.33Å | 1.33Å | Aromatic |
N3 | C2 | sing | 1.32Å | 1.38Å | Aromatic |
C4 | C5 | sing | 1.40Å | 1.32Å | Aromatic |
CAI | CAJ | sing | 1.51Å | 1.52Å | |
CAX | CBE | doub | 1.38Å | 1.39Å | Aromatic |
CAX | CAW | sing | 1.38Å | 1.39Å | Aromatic |
CBE | CBD | sing | 1.38Å | 1.38Å | Aromatic |
C2 | N1 | doub | 1.32Å | 1.38Å | Aromatic |
OAB | CAJ | doub | 1.21Å | 1.22Å | |
N7 | C5 | sing | 1.36Å | 1.33Å | Aromatic |
C5 | C6 | doub | 1.40Å | 1.32Å | Aromatic |
CAJ | NAK | sing | 1.35Å | 1.32Å | |
CAW | CAV | doub | 1.38Å | 1.38Å | Aromatic |
CBD | BR | sing | 1.89Å | 1.80Å | |
CBD | CBC | doub | 1.38Å | 1.38Å | Aromatic |
N1 | C6 | sing | 1.33Å | 1.32Å | Aromatic |
C6 | N6 | sing | 1.38Å | 1.31Å | |
NAK | CAL | sing | 1.47Å | 1.45Å | |
CAV | CBC | sing | 1.38Å | 1.38Å | Aromatic |
CAV | CAM | sing | 1.51Å | 1.38Å | |
CAL | CAM | sing | 1.53Å | 1.52Å | |
CBC | H1 | sing | 1.08Å | 1.08Å | |
CBE | H2 | sing | 1.08Å | 1.08Å | |
CAX | H3 | sing | 1.08Å | 1.08Å | |
CAW | H4 | sing | 1.08Å | 1.08Å | |
CAM | H5 | sing | 1.09Å | 1.10Å | |
CAM | H6 | sing | 1.09Å | 1.10Å | |
CAL | H7 | sing | 1.09Å | 1.10Å | |
CAL | H8 | sing | 1.09Å | 1.10Å | |
NAK | H9 | sing | 0.97Å | 1.00Å | |
CAI | H10 | sing | 1.09Å | 1.10Å | |
CAI | H11 | sing | 1.09Å | 1.10Å | |
N6 | H12 | sing | 0.97Å | 1.00Å | |
N6 | H13 | sing | 0.97Å | 1.00Å | |
C2 | H14 | sing | 1.08Å | 1.08Å | |
CAR | H15 | sing | 1.09Å | 1.10Å | |
CAZ | H16 | sing | 1.09Å | 1.10Å | |
OAY | H17 | sing | 0.97Å | 0.95Å | |
CBA | H18 | sing | 1.09Å | 1.10Å | |
OBF | H19 | sing | 0.97Å | 0.95Å | |
CAT | H20 | sing | 1.09Å | 1.10Å | |
CAU | H21 | sing | 1.09Å | 1.10Å | |
CAU | H22 | sing | 1.09Å | 1.10Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
OBF | CBA | CAT | 110.1° | 110.5° |
OBF | CBA | CAZ | 107.5° | 110.5° |
OBF | CBA | H18 | 113.1° | 110.5° |
CBA | OBF | H19 | 109.5° | 114.0° |
CAU | NBB | NBG | 116.7° | 120.0° |
NBB | CAU | CAT | 108.3° | 109.5° |
NBB | CAU | H21 | 109.8° | 109.5° |
NBB | CAU | H22 | 109.8° | 109.5° |
NBB | NBG | NBI | 179.5° | 180.0° |
CAT | CBA | CAZ | 102.3° | 104.1° |
CBA | CAT | CAU | 111.2° | 110.4° |
CBA | CAT | OAS | 103.0° | 104.8° |
CAT | CBA | H18 | 111.6° | 110.5° |
CBA | CAT | H20 | 111.5° | 110.4° |
CBA | CAZ | OAY | 108.2° | 110.6° |
CBA | CAZ | CAR | 104.4° | 104.1° |
CBA | CAZ | H16 | 111.3° | 110.5° |
CAZ | CBA | H18 | 111.8° | 110.5° |
CAU | CAT | OAS | 106.1° | 110.4° |
CAU | CAT | H20 | 111.3° | 110.4° |
CAT | CAU | H21 | 109.7° | 109.4° |
CAT | CAU | H22 | 109.7° | 109.5° |
OAY | CAZ | CAR | 109.0° | 110.6° |
OAY | CAZ | H16 | 112.6° | 110.5° |
CAZ | OAY | H17 | 109.5° | 114.0° |
CAT | OAS | CAR | 103.3° | 105.3° |
OAS | CAT | H20 | 113.3° | 110.3° |
CAZ | CAR | OAS | 104.2° | 104.9° |
CAZ | CAR | N9 | 110.6° | 110.4° |
CAZ | CAR | H15 | 110.8° | 110.3° |
CAR | CAZ | H16 | 111.0° | 110.5° |
OAS | CAR | N9 | 106.8° | 110.4° |
OAS | CAR | H15 | 112.5° | 110.4° |
CAR | N9 | C8 | 126.0° | 126.3° |
CAR | N9 | C4 | 126.8° | 126.3° |
N9 | CAR | H15 | 111.6° | 110.3° |
C8 | SAH | CAI | 100.0° | 100.0° |
SAH | C8 | N9 | 124.1° | 125.1° |
SAH | C8 | N7 | 126.3° | 125.1° |
SAH | CAI | CAJ | 110.9° | 109.5° |
SAH | CAI | H10 | 109.1° | 109.4° |
SAH | CAI | H11 | 109.1° | 109.4° |
C8 | N9 | C4 | 107.2° | 107.4° |
N9 | C8 | N7 | 109.7° | 109.7° |
N9 | C4 | N3 | 131.1° | 134.8° |
N9 | C4 | C5 | 108.1° | 106.2° |
C8 | N7 | C5 | 106.7° | 109.4° |
C4 | N3 | C2 | 119.9° | 120.6° |
N3 | C4 | C5 | 120.8° | 119.1° |
N3 | C2 | N1 | 118.2° | 122.4° |
N3 | C2 | H14 | 120.9° | 118.8° |
C4 | C5 | N7 | 108.3° | 107.3° |
C4 | C5 | C6 | 120.0° | 118.2° |
CAI | CAJ | OAB | 121.9° | 120.0° |
CAI | CAJ | NAK | 115.6° | 120.0° |
CAJ | CAI | H10 | 109.1° | 109.5° |
CAJ | CAI | H11 | 109.1° | 109.5° |
CBE | CAX | CAW | 120.4° | 120.0° |
CAX | CBE | CBD | 119.5° | 120.0° |
CAX | CBE | H2 | 120.2° | 120.0° |
CBE | CAX | H3 | 119.8° | 120.0° |
CAX | CAW | CAV | 119.7° | 120.0° |
CAW | CAX | H3 | 119.8° | 120.0° |
CAX | CAW | H4 | 120.1° | 120.0° |
CBE | CBD | BR | 121.2° | 120.0° |
CBE | CBD | CBC | 119.9° | 120.0° |
CBD | CBE | H2 | 120.3° | 120.0° |
C2 | N1 | C6 | 118.6° | 121.2° |
N1 | C2 | H14 | 120.9° | 118.8° |
OAB | CAJ | NAK | 122.5° | 120.0° |
N7 | C5 | C6 | 131.7° | 134.5° |
C5 | C6 | N1 | 122.5° | 118.5° |
C5 | C6 | N6 | 116.7° | 120.7° |
CAJ | NAK | CAL | 119.5° | 120.0° |
CAJ | NAK | H9 | 120.2° | 120.0° |
CAW | CAV | CBC | 119.8° | 120.0° |
CAW | CAV | CAM | 121.1° | 120.0° |
CAV | CAW | H4 | 120.2° | 120.0° |
BR | CBD | CBC | 118.9° | 120.0° |
CBD | CBC | CAV | 120.6° | 120.0° |
CBD | CBC | H1 | 119.7° | 120.0° |
N1 | C6 | N6 | 120.8° | 120.8° |
C6 | N6 | H12 | 109.5° | 120.0° |
C6 | N6 | H13 | 109.5° | 120.0° |
NAK | CAL | CAM | 109.8° | 109.5° |
NAK | CAL | H7 | 109.4° | 109.4° |
NAK | CAL | H8 | 109.4° | 109.5° |
CAL | NAK | H9 | 120.3° | 120.0° |
CBC | CAV | CAM | 119.1° | 120.0° |
CAV | CBC | H1 | 119.7° | 120.0° |
CAV | CAM | CAL | 112.1° | 109.5° |
CAV | CAM | H5 | 108.8° | 109.5° |
CAV | CAM | H6 | 108.8° | 109.5° |
CAL | CAM | H5 | 108.8° | 109.4° |
CAL | CAM | H6 | 108.8° | 109.5° |
CAM | CAL | H7 | 109.4° | 109.5° |
CAM | CAL | H8 | 109.4° | 109.5° |
H5 | CAM | H6 | 109.4° | 109.5° |
H7 | CAL | H8 | 109.5° | 109.4° |
H10 | CAI | H11 | 109.5° | 109.5° |
H12 | N6 | H13 | 109.4° | 120.0° |
H21 | CAU | H22 | 109.5° | 109.5° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
OBF | CBA | CAT | CAZ | 114.0° | 118.6° |
OBF | CBA | CAT | H18 | 126.4° | 122.7° |
OBF | CBA | CAZ | H18 | 124.6° | 122.7° |
OBF | CBA | CAT | CAU | 97.8° | 98.5° |
OBF | CBA | CAZ | OAY | 9.1° | 0.1° |
OBF | CBA | CAT | OAS | 148.9° | 142.6° |
OBF | CBA | CAZ | CAR | 125.1° | 118.7° |
OBF | CBA | CAZ | H16 | 115.1° | 122.7° |
OBF | CBA | CAT | H20 | 27.1° | 23.8° |
NBB | CAU | CAT | CBA | 167.4° | 175.0° |
NBB | CAU | CAT | H21 | 119.8° | 120.0° |
NBB | CAU | CAT | H22 | 119.8° | 120.0° |
NBB | CAU | CAT | OAS | 81.2° | 69.6° |
CAU | NBB | NBG | NBI | 172.9° | 107.4° |
NBB | CAU | CAT | H20 | 42.4° | 52.7° |
NBB | CAU | H21 | H22 | 120.6° | 120.0° |
NBG | NBB | CAU | CAT | 128.8° | 120.0° |
NBG | NBB | CAU | H21 | 9.0° | 0.0° |
NBG | NBB | CAU | H22 | 111.4° | 120.0° |
CAT | CBA | CAZ | H18 | 119.5° | 118.7° |
CBA | CAT | CAU | OAS | 111.3° | 115.4° |
CBA | CAT | CAU | H20 | 125.0° | 122.3° |
CAT | CBA | CAZ | OAY | 106.7° | 118.7° |
CBA | CAT | OAS | H20 | 120.6° | 118.8° |
CAT | CBA | CAZ | CAR | 9.3° | 0.1° |
CBA | CAT | OAS | CAR | 48.7° | 40.4° |
CAT | CBA | CAZ | H16 | 129.1° | 118.7° |
CAT | CBA | OBF | H19 | 180.0° | 61.4° |
CBA | CAT | CAU | H21 | 72.8° | 55.0° |
CBA | CAT | CAU | H22 | 47.6° | 65.0° |
CAZ | CBA | CAT | CAU | 148.3° | 142.8° |
CBA | CAZ | OAY | CAR | 112.9° | 114.7° |
CBA | CAZ | OAY | H16 | 123.4° | 122.6° |
CAZ | CBA | CAT | OAS | 35.0° | 23.9° |
CBA | CAZ | CAR | H16 | 120.0° | 118.6° |
CBA | CAZ | CAR | OAS | 19.1° | 23.8° |
CBA | CAZ | CAR | N9 | 133.5° | 142.8° |
CBA | CAZ | CAR | H15 | 102.1° | 95.0° |
CBA | CAZ | OAY | H17 | 180.0° | 65.3° |
CAZ | CBA | OBF | H19 | 69.4° | 176.1° |
CAZ | CBA | CAT | H20 | 86.8° | 94.8° |
CAU | CAT | OAS | H20 | 122.4° | 122.3° |
CAU | CAT | OAS | CAR | 165.7° | 159.3° |
CAU | CAT | CBA | H18 | 28.6° | 24.2° |
CAT | CAU | H21 | H22 | 120.5° | 120.0° |
OAY | CAZ | CAR | H16 | 124.6° | 122.6° |
OAY | CAZ | CAR | OAS | 134.5° | 142.7° |
OAY | CAZ | CAR | N9 | 111.1° | 98.4° |
OAY | CAZ | CAR | H15 | 13.3° | 23.8° |
OAY | CAZ | CBA | H18 | 133.8° | 122.6° |
CAT | OAS | CAR | CAZ | 42.3° | 40.4° |
CAT | OAS | CAR | N9 | 159.4° | 159.3° |
CAT | OAS | CAR | H15 | 77.8° | 78.5° |
OAS | CAT | CBA | H18 | 84.7° | 94.7° |
OAS | CAT | CAU | H21 | 38.6° | 170.4° |
OAS | CAT | CAU | H22 | 158.9° | 50.4° |
CAZ | CAR | OAS | N9 | 117.1° | 119.0° |
CAZ | CAR | OAS | H15 | 120.1° | 118.9° |
CAZ | CAR | N9 | H15 | 123.9° | 122.2° |
CAZ | CAR | N9 | C8 | 55.4° | 73.5° |
CAZ | CAR | N9 | C4 | 124.3° | 106.0° |
CAR | CAZ | OAY | H17 | 67.1° | 180.0° |
CAR | CAZ | CBA | H18 | 110.3° | 118.6° |
OAS | CAR | N9 | H15 | 123.3° | 122.2° |
OAS | CAR | N9 | C8 | 57.3° | 42.1° |
OAS | CAR | N9 | C4 | 122.9° | 138.4° |
OAS | CAR | CAZ | H16 | 100.9° | 94.7° |
CAR | OAS | CAT | H20 | 71.9° | 78.4° |
CAR | N9 | C8 | SAH | 0.2° | 0.3° |
CAR | N9 | C8 | C4 | 179.8° | 179.6° |
CAR | N9 | C8 | N7 | 179.8° | 179.9° |
CAR | N9 | C4 | N3 | 0.2° | 0.3° |
CAR | N9 | C4 | C5 | 179.8° | 179.9° |
N9 | CAR | CAZ | H16 | 13.5° | 24.2° |
SAH | C8 | N9 | N7 | 180.0° | 179.8° |
SAH | C8 | N9 | C4 | 180.0° | 179.8° |
C8 | SAH | CAI | CAJ | 100.5° | 180.0° |
SAH | C8 | N7 | C5 | 180.0° | 180.0° |
C8 | SAH | CAI | H10 | 139.3° | 60.0° |
C8 | SAH | CAI | H11 | 19.7° | 60.0° |
CAI | SAH | C8 | N9 | 155.8° | 179.7° |
CAI | SAH | C8 | N7 | 24.2° | 0.0° |
SAH | CAI | CAJ | H10 | 120.2° | 120.0° |
SAH | CAI | CAJ | H11 | 120.2° | 120.0° |
SAH | CAI | CAJ | OAB | 91.4° | 0.1° |
SAH | CAI | CAJ | NAK | 89.1° | 180.0° |
SAH | CAI | H10 | H11 | 119.4° | 120.0° |
C8 | N9 | C4 | N3 | 180.0° | 179.9° |
C8 | N9 | C4 | C5 | 0.0° | 0.4° |
N9 | C8 | N7 | C5 | 0.0° | 0.2° |
C8 | N9 | CAR | H15 | 179.4° | 164.3° |
C4 | N9 | C8 | N7 | 0.0° | 0.4° |
N9 | C4 | N3 | C5 | 180.0° | 179.7° |
N9 | C4 | N3 | C2 | 180.0° | 179.7° |
N9 | C4 | C5 | N7 | 0.0° | 0.2° |
N9 | C4 | C5 | C6 | 179.9° | 179.8° |
C4 | N9 | CAR | H15 | 0.4° | 16.2° |
C8 | N7 | C5 | C4 | 0.0° | 0.0° |
C8 | N7 | C5 | C6 | 179.9° | 180.0° |
C4 | N3 | C2 | N1 | 0.1° | 0.1° |
N3 | C4 | C5 | N7 | 180.0° | 180.0° |
N3 | C4 | C5 | C6 | 0.0° | 0.0° |
C4 | N3 | C2 | H14 | 179.9° | 180.0° |
C2 | N3 | C4 | C5 | 0.1° | 0.0° |
N3 | C2 | N1 | H14 | 180.0° | 179.9° |
N3 | C2 | N1 | C6 | 0.4° | 0.1° |
C4 | C5 | N7 | C6 | 179.9° | 180.0° |
C4 | C5 | C6 | N1 | 0.4° | 0.0° |
C4 | C5 | C6 | N6 | 179.9° | 180.0° |
CAI | CAJ | OAB | NAK | 179.4° | 179.9° |
CAI | CAJ | NAK | CAL | 179.4° | 180.0° |
CAI | CAJ | NAK | H9 | 0.6° | 0.1° |
CAJ | CAI | H10 | H11 | 119.3° | 120.0° |
CBE | CAX | CAW | H3 | 180.0° | 179.9° |
CAX | CBE | CBD | H2 | 180.0° | 180.0° |
CBE | CAX | CAW | CAV | 0.1° | 0.3° |
CAX | CBE | CBD | BR | 179.9° | 180.0° |
CAX | CBE | CBD | CBC | 0.0° | 0.1° |
CBE | CAX | CAW | H4 | 179.9° | 180.0° |
CAW | CAX | CBE | CBD | 0.1° | 0.1° |
CAX | CAW | CAV | H4 | 180.0° | 179.7° |
CAX | CAW | CAV | CBC | 0.5° | 0.5° |
CAX | CAW | CAV | CAM | 179.2° | 180.0° |
CAW | CAX | CBE | H2 | 179.9° | 180.0° |
CBE | CBD | BR | CBC | 179.9° | 179.9° |
CBE | CBD | CBC | CAV | 0.3° | 0.3° |
CBE | CBD | CBC | H1 | 179.7° | 180.0° |
CBD | CBE | CAX | H3 | 179.9° | 180.0° |
C2 | N1 | C6 | C5 | 0.5° | 0.1° |
C2 | N1 | C6 | N6 | 179.8° | 179.9° |
OAB | CAJ | NAK | CAL | 1.2° | 0.1° |
OAB | CAJ | NAK | H9 | 178.9° | 180.0° |
OAB | CAJ | CAI | H10 | 28.8° | 120.0° |
OAB | CAJ | CAI | H11 | 148.4° | 119.9° |
N7 | C5 | C6 | N1 | 179.7° | 180.0° |
N7 | C5 | C6 | N6 | 0.0° | 0.0° |
C5 | C6 | N1 | N6 | 179.7° | 180.0° |
C5 | C6 | N6 | H12 | 179.7° | 0.0° |
C5 | C6 | N6 | H13 | 60.3° | 180.0° |
CAJ | NAK | CAL | H9 | 180.0° | 180.0° |
CAJ | NAK | CAL | CAM | 128.4° | 180.0° |
CAJ | NAK | CAL | H7 | 8.4° | 60.0° |
CAJ | NAK | CAL | H8 | 111.5° | 59.9° |
NAK | CAJ | CAI | H10 | 150.7° | 60.1° |
NAK | CAJ | CAI | H11 | 31.1° | 60.0° |
CAW | CAV | CBC | CBD | 0.6° | 0.5° |
CAW | CAV | CBC | CAM | 178.8° | 179.5° |
CAW | CAV | CAM | CAL | 55.6° | 90.0° |
CAW | CAV | CBC | H1 | 179.4° | 179.7° |
CAV | CAW | CAX | H3 | 179.9° | 179.8° |
CAW | CAV | CAM | H5 | 176.0° | 150.0° |
CAW | CAV | CAM | H6 | 64.8° | 30.0° |
BR | CBD | CBC | CAV | 179.6° | 179.8° |
BR | CBD | CBC | H1 | 0.5° | 0.0° |
BR | CBD | CBE | H2 | 0.1° | 0.0° |
CBD | CBC | CAV | H1 | 180.0° | 179.7° |
CBD | CBC | CAV | CAM | 179.3° | 180.0° |
CBC | CBD | CBE | H2 | 180.0° | 180.0° |
N1 | C6 | N6 | H12 | 0.0° | 180.0° |
N1 | C6 | N6 | H13 | 120.0° | 0.0° |
C6 | N1 | C2 | H14 | 179.6° | 180.0° |
C6 | N6 | H12 | H13 | 120.0° | 180.0° |
NAK | CAL | CAM | CAV | 33.0° | 180.0° |
NAK | CAL | CAM | H7 | 120.0° | 120.0° |
NAK | CAL | CAM | H8 | 120.1° | 120.0° |
NAK | CAL | CAM | H5 | 87.4° | 60.0° |
NAK | CAL | CAM | H6 | 153.4° | 59.9° |
NAK | CAL | H7 | H8 | 119.9° | 119.9° |
CBC | CAV | CAM | CAL | 125.6° | 90.4° |
CBC | CAV | CAW | H4 | 179.6° | 179.8° |
CBC | CAV | CAM | H5 | 5.2° | 29.5° |
CBC | CAV | CAM | H6 | 113.9° | 149.5° |
CAV | CAM | CAL | H5 | 120.4° | 120.0° |
CAV | CAM | CAL | H6 | 120.4° | 120.1° |
CAM | CAV | CBC | H1 | 0.7° | 0.2° |
CAM | CAV | CAW | H4 | 0.8° | 0.3° |
CAV | CAM | H5 | H6 | 118.8° | 120.1° |
CAV | CAM | CAL | H7 | 87.0° | 60.0° |
CAV | CAM | CAL | H8 | 153.0° | 60.0° |
CAL | CAM | H5 | H6 | 118.8° | 120.0° |
CAM | CAL | H7 | H8 | 119.9° | 120.1° |
CAM | CAL | NAK | H9 | 51.5° | 0.0° |
H2 | CBE | CAX | H3 | 0.1° | 0.0° |
H3 | CAX | CAW | H4 | 0.1° | 0.1° |
H5 | CAM | CAL | H7 | 152.6° | 180.0° |
H5 | CAM | CAL | H8 | 32.6° | 60.0° |
H6 | CAM | CAL | H7 | 33.4° | 60.1° |
H6 | CAM | CAL | H8 | 86.5° | 180.0° |
H7 | CAL | NAK | H9 | 171.6° | 120.1° |
H8 | CAL | NAK | H9 | 68.5° | 120.0° |
H15 | CAR | CAZ | H16 | 137.9° | 146.4° |
H16 | CAZ | OAY | H17 | 56.6° | 57.3° |
H16 | CAZ | CBA | H18 | 9.6° | 0.0° |
H18 | CBA | OBF | H19 | 54.4° | 61.3° |
H18 | CBA | CAT | H20 | 153.5° | 146.5° |
H20 | CAT | CAU | H21 | 162.2° | 67.3° |
H20 | CAT | CAU | H22 | 77.4° | 172.7° |