D5W
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
NBF | CBE | doub | 1.29Å | 1.30Å | |
N1 | C6 | doub | 1.32Å | 1.34Å | Aromatic |
N1 | C2 | sing | 1.33Å | 1.37Å | Aromatic |
CBE | C2 | sing | 1.48Å | 1.48Å | |
C6 | C5 | sing | 1.39Å | 1.40Å | Aromatic |
C2 | N3 | doub | 1.33Å | 1.36Å | Aromatic |
C5 | C4 | doub | 1.39Å | 1.41Å | Aromatic |
N3 | C4 | sing | 1.32Å | 1.34Å | Aromatic |
C4 | CAX | sing | 1.51Å | 1.52Å | |
CAX | NAF | sing | 1.46Å | 1.46Å | |
NAF | C | sing | 1.35Å | 1.36Å | |
O | C | doub | 1.21Å | 1.24Å | |
CG1 | CD1 | sing | 1.53Å | 1.52Å | |
CG1 | CB | sing | 1.53Å | 1.55Å | |
CG2 | CB | sing | 1.53Å | 1.54Å | |
C | CA | sing | 1.51Å | 1.55Å | |
CB | CA | sing | 1.53Å | 1.57Å | |
CA | N | sing | 1.46Å | 1.48Å | |
N | CAG | sing | 1.35Å | 1.35Å | |
CAG | OAQ | doub | 1.21Å | 1.24Å | |
CAG | CAH | sing | 1.51Å | 1.55Å | |
CAW | NAU | sing | 1.47Å | 1.50Å | |
NAU | CAH | sing | 1.47Å | 1.52Å | |
NAU | CAV | sing | 1.47Å | 1.49Å | |
CLA | CAK | sing | 1.74Å | 1.80Å | |
CAJ | CAK | doub | 1.38Å | 1.42Å | Aromatic |
CAJ | CAI | sing | 1.38Å | 1.42Å | Aromatic |
CAH | CAI | sing | 1.51Å | 1.56Å | |
CAK | CAL | sing | 1.38Å | 1.39Å | Aromatic |
CAI | CAN | doub | 1.38Å | 1.44Å | Aromatic |
CAL | CAM | doub | 1.38Å | 1.38Å | Aromatic |
CAN | CAM | sing | 1.38Å | 1.41Å | Aromatic |
CAM | CLB | sing | 1.74Å | 1.80Å | |
C5 | H1 | sing | 1.08Å | 1.08Å | |
C6 | H2 | sing | 1.08Å | 1.08Å | |
CAJ | H3 | sing | 1.08Å | 1.08Å | |
CAL | H4 | sing | 1.08Å | 1.08Å | |
CAN | H5 | sing | 1.08Å | 1.08Å | |
CAH | H6 | sing | 1.09Å | 1.10Å | |
CAW | H8 | sing | 1.09Å | 1.10Å | |
CAW | H9 | sing | 1.09Å | 1.10Å | |
CAW | H10 | sing | 1.09Å | 1.10Å | |
CAV | H11 | sing | 1.09Å | 1.10Å | |
CAV | H12 | sing | 1.09Å | 1.10Å | |
CAV | H13 | sing | 1.09Å | 1.10Å | |
N | H14 | sing | 0.97Å | 1.00Å | |
CA | H15 | sing | 1.09Å | 1.10Å | |
CB | H16 | sing | 1.09Å | 1.10Å | |
CG2 | H17 | sing | 1.09Å | 1.10Å | |
CG2 | H18 | sing | 1.09Å | 1.10Å | |
CG2 | H19 | sing | 1.09Å | 1.10Å | |
CG1 | H20 | sing | 1.09Å | 1.10Å | |
CG1 | H21 | sing | 1.09Å | 1.10Å | |
CD1 | H22 | sing | 1.09Å | 1.10Å | |
CD1 | H23 | sing | 1.09Å | 1.10Å | |
CD1 | H24 | sing | 1.09Å | 1.10Å | |
NAF | H25 | sing | 0.97Å | 1.00Å | |
CAX | H26 | sing | 1.09Å | 1.10Å | |
CAX | H27 | sing | 1.09Å | 1.10Å | |
CBE | H28 | sing | 1.08Å | 1.08Å | |
NBF | H29 | sing | 0.97Å | 1.00Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
NBF | CBE | C2 | 118.2° | 120.0° |
NBF | CBE | H28 | 120.9° | 120.0° |
CBE | NBF | H29 | 112.0° | 120.0° |
C6 | N1 | C2 | 118.2° | 120.7° |
N1 | C6 | C5 | 119.5° | 119.2° |
N1 | C6 | H2 | 120.3° | 120.4° |
N1 | C2 | CBE | 119.5° | 119.2° |
N1 | C2 | N3 | 123.9° | 121.6° |
CBE | C2 | N3 | 116.6° | 119.1° |
C2 | CBE | H28 | 120.9° | 120.0° |
C6 | C5 | C4 | 121.0° | 118.6° |
C6 | C5 | H1 | 119.5° | 120.7° |
C5 | C6 | H2 | 120.3° | 120.4° |
C2 | N3 | C4 | 119.5° | 120.7° |
C5 | C4 | N3 | 118.0° | 119.1° |
C5 | C4 | CAX | 122.5° | 120.4° |
C4 | C5 | H1 | 119.5° | 120.7° |
N3 | C4 | CAX | 119.5° | 120.4° |
C4 | CAX | NAF | 113.5° | 109.5° |
C4 | CAX | H26 | 108.5° | 109.5° |
C4 | CAX | H27 | 108.5° | 109.5° |
CAX | NAF | C | 124.8° | 120.0° |
CAX | NAF | H25 | 117.6° | 120.0° |
NAF | CAX | H26 | 108.4° | 109.5° |
NAF | CAX | H27 | 108.5° | 109.5° |
NAF | C | O | 121.3° | 120.0° |
NAF | C | CA | 114.9° | 120.0° |
C | NAF | H25 | 117.6° | 120.0° |
O | C | CA | 123.8° | 120.0° |
CD1 | CG1 | CB | 115.5° | 109.5° |
CD1 | CG1 | H20 | 107.9° | 109.5° |
CD1 | CG1 | H21 | 107.9° | 109.5° |
CG1 | CD1 | H22 | 109.5° | 109.5° |
CG1 | CD1 | H23 | 109.5° | 109.5° |
CG1 | CD1 | H24 | 109.5° | 109.5° |
CG1 | CB | CG2 | 110.3° | 109.5° |
CG1 | CB | CA | 114.2° | 109.5° |
CG1 | CB | H16 | 105.7° | 109.4° |
CB | CG1 | H20 | 107.9° | 109.5° |
CB | CG1 | H21 | 108.0° | 109.5° |
CG2 | CB | CA | 114.5° | 109.5° |
CG2 | CB | H16 | 105.7° | 109.5° |
CB | CG2 | H17 | 109.5° | 109.5° |
CB | CG2 | H18 | 109.5° | 109.4° |
CB | CG2 | H19 | 109.5° | 109.5° |
C | CA | CB | 114.3° | 109.5° |
C | CA | N | 120.1° | 109.5° |
C | CA | H15 | 105.2° | 109.5° |
CB | CA | N | 105.0° | 109.4° |
CB | CA | H15 | 105.1° | 109.4° |
CA | CB | H16 | 105.5° | 109.5° |
CA | N | CAG | 125.4° | 120.0° |
CA | N | H14 | 117.3° | 120.0° |
N | CA | H15 | 105.9° | 109.5° |
N | CAG | OAQ | 120.0° | 120.0° |
N | CAG | CAH | 120.0° | 120.0° |
CAG | N | H14 | 117.3° | 120.0° |
OAQ | CAG | CAH | 119.9° | 120.0° |
CAG | CAH | NAU | 105.0° | 109.4° |
CAG | CAH | CAI | 118.2° | 109.4° |
CAG | CAH | H6 | 105.0° | 109.4° |
CAW | NAU | CAH | 110.7° | 111.0° |
CAW | NAU | CAV | 107.0° | 111.0° |
NAU | CAW | H8 | 109.5° | 109.5° |
NAU | CAW | H9 | 109.5° | 109.5° |
NAU | CAW | H10 | 109.4° | 109.5° |
CAH | NAU | CAV | 117.1° | 111.0° |
NAU | CAH | CAI | 116.9° | 109.5° |
NAU | CAH | H6 | 105.4° | 109.5° |
NAU | CAV | H11 | 109.5° | 109.4° |
NAU | CAV | H12 | 109.5° | 109.5° |
NAU | CAV | H13 | 109.5° | 109.5° |
CLA | CAK | CAJ | 124.0° | 120.0° |
CLA | CAK | CAL | 114.8° | 120.0° |
CAK | CAJ | CAI | 121.6° | 120.0° |
CAJ | CAK | CAL | 121.3° | 120.0° |
CAK | CAJ | H3 | 119.2° | 120.0° |
CAJ | CAI | CAH | 125.0° | 120.0° |
CAJ | CAI | CAN | 114.1° | 120.1° |
CAI | CAJ | H3 | 119.2° | 120.1° |
CAH | CAI | CAN | 120.9° | 120.0° |
CAI | CAH | H6 | 105.0° | 109.5° |
CAK | CAL | CAM | 119.7° | 120.0° |
CAK | CAL | H4 | 120.2° | 120.0° |
CAI | CAN | CAM | 123.8° | 120.0° |
CAI | CAN | H5 | 118.1° | 120.0° |
CAL | CAM | CAN | 119.5° | 120.0° |
CAL | CAM | CLB | 116.4° | 120.0° |
CAM | CAL | H4 | 120.2° | 120.0° |
CAN | CAM | CLB | 124.1° | 120.0° |
CAM | CAN | H5 | 118.1° | 120.0° |
H8 | CAW | H9 | 109.5° | 109.5° |
H8 | CAW | H10 | 109.5° | 109.4° |
H9 | CAW | H10 | 109.5° | 109.5° |
H11 | CAV | H12 | 109.5° | 109.5° |
H11 | CAV | H13 | 109.5° | 109.5° |
H12 | CAV | H13 | 109.5° | 109.5° |
H17 | CG2 | H18 | 109.5° | 109.5° |
H17 | CG2 | H19 | 109.5° | 109.5° |
H18 | CG2 | H19 | 109.4° | 109.5° |
H20 | CG1 | H21 | 109.5° | 109.4° |
H22 | CD1 | H23 | 109.4° | 109.5° |
H22 | CD1 | H24 | 109.5° | 109.4° |
H23 | CD1 | H24 | 109.5° | 109.4° |
H26 | CAX | H27 | 109.5° | 109.4° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
NBF | CBE | C2 | N1 | 5.1° | 0.0° |
NBF | CBE | C2 | H28 | 180.0° | 180.0° |
NBF | CBE | C2 | N3 | 176.7° | 179.7° |
C6 | N1 | C2 | CBE | 179.0° | 180.0° |
N1 | C6 | C5 | H2 | 180.0° | 180.0° |
C6 | N1 | C2 | N3 | 0.9° | 0.3° |
N1 | C6 | C5 | C4 | 0.5° | 0.0° |
N1 | C6 | C5 | H1 | 179.5° | 180.0° |
N1 | C2 | CBE | N3 | 178.2° | 179.7° |
C2 | N1 | C6 | C5 | 0.3° | 0.0° |
N1 | C2 | N3 | C4 | 0.6° | 0.6° |
C2 | N1 | C6 | H2 | 179.7° | 179.9° |
N1 | C2 | CBE | H28 | 174.9° | 180.0° |
CBE | C2 | N3 | C4 | 178.8° | 179.8° |
C2 | CBE | NBF | H29 | 180.0° | 180.0° |
C6 | C5 | C4 | H1 | 180.0° | 180.0° |
C6 | C5 | C4 | N3 | 0.8° | 0.2° |
C6 | C5 | C4 | CAX | 178.8° | 180.0° |
C2 | N3 | C4 | C5 | 0.2° | 0.5° |
C2 | N3 | C4 | CAX | 178.4° | 179.7° |
N3 | C2 | CBE | H28 | 3.3° | 0.3° |
C5 | C4 | N3 | CAX | 178.1° | 179.7° |
C5 | C4 | CAX | NAF | 57.2° | 95.0° |
C4 | C5 | C6 | H2 | 179.5° | 180.0° |
C5 | C4 | CAX | H26 | 177.8° | 145.0° |
C5 | C4 | CAX | H27 | 63.4° | 25.0° |
N3 | C4 | CAX | NAF | 124.8° | 85.2° |
N3 | C4 | C5 | H1 | 179.2° | 179.8° |
N3 | C4 | CAX | H26 | 4.2° | 34.7° |
N3 | C4 | CAX | H27 | 114.6° | 154.7° |
C4 | CAX | NAF | H26 | 120.6° | 120.0° |
C4 | CAX | NAF | H27 | 120.6° | 120.1° |
C4 | CAX | NAF | C | 114.4° | 180.0° |
CAX | C4 | C5 | H1 | 1.2° | 0.0° |
C4 | CAX | NAF | H25 | 65.6° | 0.0° |
C4 | CAX | H26 | H27 | 118.2° | 120.0° |
CAX | NAF | C | H25 | 180.0° | 180.0° |
CAX | NAF | C | O | 1.0° | 4.7° |
CAX | NAF | C | CA | 179.9° | 175.4° |
NAF | CAX | H26 | H27 | 118.1° | 120.0° |
NAF | C | O | CA | 178.7° | 180.0° |
NAF | C | CA | CB | 96.5° | 62.6° |
NAF | C | CA | N | 137.3° | 177.4° |
NAF | C | CA | H15 | 18.2° | 57.4° |
C | NAF | CAX | H26 | 125.0° | 60.0° |
C | NAF | CAX | H27 | 6.2° | 60.0° |
O | C | CA | CB | 82.3° | 117.4° |
O | C | CA | N | 43.9° | 2.6° |
O | C | CA | H15 | 163.0° | 122.6° |
O | C | NAF | H25 | 179.0° | 175.3° |
CD1 | CG1 | CB | H20 | 120.9° | 120.0° |
CD1 | CG1 | CB | H21 | 120.9° | 120.0° |
CD1 | CG1 | CB | CG2 | 154.5° | 173.3° |
CD1 | CG1 | CB | CA | 74.9° | 66.7° |
CD1 | CG1 | CB | H16 | 40.6° | 53.3° |
CD1 | CG1 | H20 | H21 | 117.2° | 120.0° |
CG1 | CD1 | H22 | H23 | 120.0° | 120.0° |
CG1 | CD1 | H22 | H24 | 120.0° | 120.0° |
CG1 | CD1 | H23 | H24 | 120.0° | 120.0° |
CG1 | CB | CG2 | CA | 130.5° | 120.0° |
CG1 | CB | CG2 | H16 | 113.8° | 120.0° |
CG1 | CB | CA | C | 72.7° | 68.3° |
CG1 | CB | CA | H16 | 115.6° | 120.0° |
CG1 | CB | CA | N | 153.7° | 51.7° |
CG1 | CB | CA | H15 | 42.2° | 171.7° |
CG1 | CB | CG2 | H17 | 180.0° | 53.9° |
CG1 | CB | CG2 | H18 | 60.0° | 66.1° |
CG1 | CB | CG2 | H19 | 60.0° | 173.9° |
CB | CG1 | H20 | H21 | 117.3° | 120.0° |
CB | CG1 | CD1 | H22 | 180.0° | 164.0° |
CB | CG1 | CD1 | H23 | 60.0° | 76.0° |
CB | CG1 | CD1 | H24 | 60.0° | 44.0° |
CG2 | CB | CA | C | 55.9° | 171.7° |
CG2 | CB | CA | H16 | 115.8° | 120.0° |
CG2 | CB | CA | N | 77.8° | 68.3° |
CG2 | CB | CA | H15 | 170.7° | 51.6° |
CB | CG2 | H17 | H18 | 120.0° | 120.0° |
CB | CG2 | H17 | H19 | 120.0° | 120.0° |
CB | CG2 | H18 | H19 | 120.0° | 120.0° |
CG2 | CB | CG1 | H20 | 84.7° | 53.2° |
CG2 | CB | CG1 | H21 | 33.5° | 66.7° |
C | CA | CB | N | 133.7° | 120.0° |
C | CA | CB | H15 | 114.8° | 120.0° |
C | CA | N | H15 | 118.8° | 120.0° |
C | CA | N | CAG | 98.3° | 140.7° |
C | CA | N | H14 | 81.7° | 39.2° |
C | CA | CB | H16 | 171.7° | 51.6° |
CA | C | NAF | H25 | 0.1° | 4.6° |
CB | CA | N | H15 | 110.9° | 119.9° |
CB | CA | N | CAG | 131.3° | 99.3° |
CB | CA | N | H14 | 48.7° | 80.8° |
CA | CB | CG2 | H17 | 49.5° | 66.1° |
CA | CB | CG2 | H18 | 70.5° | 174.0° |
CA | CB | CG2 | H19 | 169.5° | 54.0° |
CA | CB | CG1 | H20 | 46.0° | 173.2° |
CA | CB | CG1 | H21 | 164.2° | 53.3° |
CA | N | CAG | H14 | 180.0° | 179.9° |
CA | N | CAG | OAQ | 6.4° | 4.9° |
CA | N | CAG | CAH | 177.4° | 175.1° |
N | CA | CB | H16 | 38.0° | 171.7° |
N | CAG | OAQ | CAH | 176.3° | 180.0° |
N | CAG | CAH | NAU | 74.3° | 156.8° |
N | CAG | CAH | CAI | 58.3° | 83.2° |
N | CAG | CAH | H6 | 174.8° | 36.9° |
CAG | N | CA | H15 | 20.5° | 20.6° |
OAQ | CAG | CAH | NAU | 102.0° | 23.2° |
OAQ | CAG | CAH | CAI | 125.5° | 96.8° |
OAQ | CAG | CAH | H6 | 8.9° | 143.1° |
OAQ | CAG | N | H14 | 173.7° | 175.2° |
CAG | CAH | NAU | CAW | 64.8° | 176.3° |
CAG | CAH | NAU | CAI | 133.3° | 120.0° |
CAG | CAH | NAU | H6 | 110.6° | 119.9° |
CAG | CAH | NAU | CAV | 172.1° | 59.8° |
CAG | CAH | CAI | CAJ | 6.8° | 100.0° |
CAG | CAH | CAI | H6 | 116.6° | 120.0° |
CAG | CAH | CAI | CAN | 171.1° | 80.1° |
CAH | CAG | N | H14 | 2.6° | 4.7° |
CAW | NAU | CAH | CAV | 123.0° | 123.9° |
CAW | NAU | CAH | CAI | 161.9° | 56.3° |
CAW | NAU | CAH | H6 | 45.8° | 63.8° |
NAU | CAW | H8 | H9 | 120.0° | 120.0° |
NAU | CAW | H8 | H10 | 120.0° | 120.0° |
NAU | CAW | H9 | H10 | 120.0° | 120.0° |
CAW | NAU | CAV | H11 | 180.0° | 174.1° |
CAW | NAU | CAV | H12 | 60.0° | 54.2° |
CAW | NAU | CAV | H13 | 60.0° | 65.9° |
NAU | CAH | CAI | CAJ | 120.2° | 140.0° |
NAU | CAH | CAI | H6 | 116.3° | 120.1° |
NAU | CAH | CAI | CAN | 61.9° | 39.9° |
CAH | NAU | CAW | H8 | 180.0° | 63.9° |
CAH | NAU | CAW | H9 | 60.0° | 176.1° |
CAH | NAU | CAW | H10 | 60.0° | 56.1° |
CAH | NAU | CAV | H11 | 55.1° | 62.0° |
CAH | NAU | CAV | H12 | 64.9° | 178.0° |
CAH | NAU | CAV | H13 | 175.1° | 58.0° |
CAV | NAU | CAH | CAI | 38.8° | 179.8° |
CAV | NAU | CAH | H6 | 77.3° | 60.1° |
CAV | NAU | CAW | H8 | 51.4° | 60.0° |
CAV | NAU | CAW | H9 | 68.7° | 60.0° |
CAV | NAU | CAW | H10 | 171.3° | 180.0° |
NAU | CAV | H11 | H12 | 120.0° | 120.0° |
NAU | CAV | H11 | H13 | 120.0° | 120.0° |
NAU | CAV | H12 | H13 | 120.0° | 120.0° |
CLA | CAK | CAJ | CAL | 179.7° | 180.0° |
CLA | CAK | CAJ | CAI | 178.8° | 180.0° |
CLA | CAK | CAL | CAM | 179.6° | 180.0° |
CLA | CAK | CAJ | H3 | 1.2° | 0.3° |
CLA | CAK | CAL | H4 | 0.4° | 0.1° |
CAK | CAJ | CAI | H3 | 180.0° | 179.7° |
CAK | CAJ | CAI | CAH | 179.7° | 179.9° |
CAK | CAJ | CAI | CAN | 1.7° | 0.0° |
CAJ | CAK | CAL | CAM | 0.1° | 0.0° |
CAJ | CAK | CAL | H4 | 179.9° | 179.9° |
CAJ | CAI | CAH | CAN | 177.9° | 179.9° |
CAI | CAJ | CAK | CAL | 0.9° | 0.0° |
CAJ | CAI | CAN | CAM | 2.0° | 0.0° |
CAJ | CAI | CAN | H5 | 178.0° | 179.9° |
CAJ | CAI | CAH | H6 | 123.4° | 20.0° |
CAH | CAI | CAN | CAM | 179.9° | 179.9° |
CAH | CAI | CAJ | H3 | 0.3° | 0.3° |
CAH | CAI | CAN | H5 | 0.1° | 0.2° |
CAK | CAL | CAM | H4 | 180.0° | 179.9° |
CAK | CAL | CAM | CAN | 0.4° | 0.0° |
CAK | CAL | CAM | CLB | 179.8° | 180.0° |
CAL | CAK | CAJ | H3 | 179.1° | 179.7° |
CAI | CAN | CAM | CAL | 1.4° | 0.0° |
CAI | CAN | CAM | H5 | 180.0° | 179.9° |
CAI | CAN | CAM | CLB | 178.8° | 180.0° |
CAN | CAI | CAJ | H3 | 178.3° | 179.7° |
CAN | CAI | CAH | H6 | 54.4° | 160.0° |
CAL | CAM | CAN | CLB | 179.8° | 180.0° |
CAL | CAM | CAN | H5 | 178.6° | 179.9° |
CAN | CAM | CAL | H4 | 179.6° | 179.9° |
CLB | CAM | CAL | H4 | 0.2° | 0.0° |
CLB | CAM | CAN | H5 | 1.2° | 0.1° |
H1 | C5 | C6 | H2 | 0.6° | 0.0° |
H8 | CAW | H9 | H10 | 120.0° | 120.0° |
H11 | CAV | H12 | H13 | 120.0° | 120.0° |
H14 | N | CA | H15 | 159.5° | 159.3° |
H15 | CA | CB | H16 | 73.5° | 68.4° |
H16 | CB | CG2 | H17 | 66.2° | 173.9° |
H16 | CB | CG2 | H18 | 173.7° | 53.9° |
H16 | CB | CG2 | H19 | 53.8° | 66.1° |
H16 | CB | CG1 | H20 | 161.5° | 66.8° |
H16 | CB | CG1 | H21 | 80.3° | 173.3° |
H17 | CG2 | H18 | H19 | 120.0° | 120.0° |
H20 | CG1 | CD1 | H22 | 59.1° | 44.0° |
H20 | CG1 | CD1 | H23 | 60.8° | 164.0° |
H20 | CG1 | CD1 | H24 | 179.1° | 76.0° |
H21 | CG1 | CD1 | H22 | 59.1° | 76.0° |
H21 | CG1 | CD1 | H23 | 179.1° | 44.0° |
H21 | CG1 | CD1 | H24 | 60.9° | 164.0° |
H22 | CD1 | H23 | H24 | 120.0° | 119.9° |
H25 | NAF | CAX | H26 | 55.0° | 120.0° |
H25 | NAF | CAX | H27 | 173.8° | 120.1° |
H28 | CBE | NBF | H29 | 0.0° | 0.0° |