DVP
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
CAY | OAX | sing | 1.45Å | 1.45Å | |
CAY | HAY1 | sing | 1.09Å | 1.10Å | |
CAY | HAY2 | sing | 1.09Å | 1.10Å | |
CAY | HAY3 | sing | 1.09Å | 1.10Å | |
OAX | CAW | sing | 1.34Å | 1.39Å | |
CAW | OBF | doub | 1.21Å | 1.23Å | |
CAW | CAV | sing | 1.51Å | 1.55Å | |
CAV | CAU | sing | 1.53Å | 1.55Å | |
CAV | CAI | sing | 1.53Å | 1.53Å | |
CAV | HAV | sing | 1.09Å | 1.10Å | |
CAU | CAT | sing | 1.53Å | 1.56Å | |
CAU | HAU1 | sing | 1.09Å | 1.10Å | |
CAU | HAU2 | sing | 1.09Å | 1.10Å | |
CAT | NAG | sing | 1.47Å | 1.53Å | |
CAT | HAT1 | sing | 1.09Å | 1.10Å | |
CAT | HAT2 | sing | 1.09Å | 1.10Å | |
CAI | CAH | sing | 1.53Å | 1.52Å | |
CAI | HAI1 | sing | 1.09Å | 1.10Å | |
CAI | HAI2 | sing | 1.09Å | 1.10Å | |
CAH | NAG | sing | 1.47Å | 1.50Å | |
CAH | HAH1 | sing | 1.09Å | 1.10Å | |
CAH | HAH2 | sing | 1.09Å | 1.10Å | |
NAG | CAF | sing | 1.35Å | 1.36Å | |
CAF | OAA | doub | 1.22Å | 1.23Å | |
CAF | CAE | sing | 1.48Å | 1.54Å | |
CAE | CAS | sing | 1.40Å | 1.40Å | Aromatic |
CAE | CAD | doub | 1.40Å | 1.38Å | Aromatic |
CAS | CAR | doub | 1.38Å | 1.39Å | Aromatic |
CAS | HAS | sing | 1.08Å | 1.08Å | |
CAR | CAQ | sing | 1.39Å | 1.38Å | Aromatic |
CAR | HAR | sing | 1.08Å | 1.08Å | |
CAD | CAC | sing | 1.38Å | 1.39Å | Aromatic |
CAD | HAD | sing | 1.08Å | 1.08Å | |
CAC | CAQ | doub | 1.39Å | 1.40Å | Aromatic |
CAC | HAC | sing | 1.08Å | 1.08Å | |
CAQ | N10 | sing | 1.39Å | 1.34Å | |
N10 | C9 | sing | 1.46Å | 1.45Å | |
N10 | H10 | sing | 0.97Å | 1.00Å | |
C9 | C6 | sing | 1.51Å | 1.54Å | |
C9 | H91 | sing | 1.09Å | 1.10Å | |
C9 | H92 | sing | 1.09Å | 1.10Å | |
C6 | C7 | sing | 1.39Å | 1.41Å | Aromatic |
C6 | N5 | doub | 1.32Å | 1.35Å | Aromatic |
C7 | N8 | doub | 1.32Å | 1.33Å | Aromatic |
C7 | H7 | sing | 1.08Å | 1.08Å | |
N8 | C8A | sing | 1.34Å | 1.34Å | Aromatic |
C8A | N1 | sing | 1.34Å | 1.36Å | Aromatic |
C8A | C4A | doub | 1.42Å | 1.42Å | Aromatic |
N1 | C2 | doub | 1.32Å | 1.34Å | Aromatic |
C2 | N2 | sing | 1.38Å | 1.31Å | |
C2 | N3 | sing | 1.33Å | 1.35Å | Aromatic |
N2 | HN21 | sing | 0.97Å | 1.00Å | |
N2 | HN22 | sing | 0.97Å | 1.00Å | |
N3 | C4 | doub | 1.33Å | 1.35Å | Aromatic |
C4 | N4 | sing | 1.38Å | 1.32Å | |
C4 | C4A | sing | 1.46Å | 1.40Å | Aromatic |
N4 | HN41 | sing | 0.97Å | 1.00Å | |
N4 | HN42 | sing | 0.97Å | 1.00Å | |
C4A | N5 | sing | 1.33Å | 1.34Å | Aromatic |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
OAX | CAY | HAY1 | 109.5° | 109.5° |
OAX | CAY | HAY2 | 109.5° | 109.4° |
OAX | CAY | HAY3 | 109.5° | 109.5° |
CAY | OAX | CAW | 114.3° | 120.0° |
HAY1 | CAY | HAY2 | 109.5° | 109.5° |
HAY1 | CAY | HAY3 | 109.5° | 109.5° |
HAY2 | CAY | HAY3 | 109.4° | 109.5° |
OAX | CAW | OBF | 120.1° | 120.0° |
OAX | CAW | CAV | 121.4° | 120.0° |
OBF | CAW | CAV | 118.5° | 120.0° |
CAW | CAV | CAU | 113.3° | 109.4° |
CAW | CAV | CAI | 109.4° | 109.4° |
CAW | CAV | HAV | 106.9° | 109.5° |
CAU | CAV | CAI | 109.7° | 109.6° |
CAU | CAV | HAV | 106.6° | 109.5° |
CAV | CAU | CAT | 112.2° | 109.3° |
CAV | CAU | HAU1 | 108.0° | 109.5° |
CAV | CAU | HAU2 | 108.6° | 109.5° |
CAI | CAV | HAV | 110.8° | 109.5° |
CAV | CAI | CAH | 109.6° | 109.3° |
CAV | CAI | HAI1 | 109.4° | 109.5° |
CAV | CAI | HAI2 | 109.4° | 109.5° |
CAT | CAU | HAU1 | 108.0° | 109.5° |
CAT | CAU | HAU2 | 108.6° | 109.5° |
CAU | CAT | NAG | 114.2° | 108.8° |
CAU | CAT | HAT1 | 106.9° | 109.6° |
CAU | CAT | HAT2 | 107.9° | 109.6° |
HAU1 | CAU | HAU2 | 111.6° | 109.6° |
NAG | CAT | HAT1 | 106.9° | 109.5° |
NAG | CAT | HAT2 | 107.9° | 109.6° |
CAT | NAG | CAH | 119.0° | 118.8° |
CAT | NAG | CAF | 121.0° | 120.6° |
HAT1 | CAT | HAT2 | 113.2° | 109.7° |
CAH | CAI | HAI1 | 109.4° | 109.5° |
CAH | CAI | HAI2 | 109.5° | 109.5° |
CAI | CAH | NAG | 110.4° | 108.8° |
CAI | CAH | HAH1 | 109.0° | 109.5° |
CAI | CAH | HAH2 | 109.2° | 109.5° |
HAI1 | CAI | HAI2 | 109.5° | 109.6° |
NAG | CAH | HAH1 | 109.0° | 109.6° |
NAG | CAH | HAH2 | 109.2° | 109.6° |
CAH | NAG | CAF | 119.9° | 120.6° |
HAH1 | CAH | HAH2 | 110.2° | 109.7° |
NAG | CAF | OAA | 120.0° | 120.0° |
NAG | CAF | CAE | 121.0° | 120.0° |
OAA | CAF | CAE | 119.0° | 120.0° |
CAF | CAE | CAS | 118.5° | 120.1° |
CAF | CAE | CAD | 122.1° | 120.1° |
CAS | CAE | CAD | 119.3° | 119.9° |
CAE | CAS | CAR | 121.9° | 119.9° |
CAE | CAS | HAS | 119.1° | 120.0° |
CAE | CAD | CAC | 119.1° | 119.9° |
CAE | CAD | HAD | 120.5° | 120.0° |
CAR | CAS | HAS | 119.0° | 120.0° |
CAS | CAR | CAQ | 118.8° | 120.1° |
CAS | CAR | HAR | 120.6° | 120.0° |
CAQ | CAR | HAR | 120.6° | 119.9° |
CAR | CAQ | CAC | 119.7° | 120.1° |
CAR | CAQ | N10 | 116.6° | 120.0° |
CAC | CAD | HAD | 120.5° | 120.1° |
CAD | CAC | CAQ | 121.2° | 120.1° |
CAD | CAC | HAC | 119.4° | 119.9° |
CAQ | CAC | HAC | 119.4° | 120.0° |
CAC | CAQ | N10 | 123.7° | 119.9° |
CAQ | N10 | C9 | 123.8° | 120.0° |
CAQ | N10 | H10 | 105.0° | 119.9° |
C9 | N10 | H10 | 104.9° | 120.1° |
N10 | C9 | C6 | 111.8° | 109.5° |
N10 | C9 | H91 | 108.2° | 109.5° |
N10 | C9 | H92 | 108.7° | 109.5° |
C6 | C9 | H91 | 108.1° | 109.5° |
C6 | C9 | H92 | 108.7° | 109.4° |
C9 | C6 | C7 | 120.2° | 119.7° |
C9 | C6 | N5 | 119.4° | 119.7° |
H91 | C9 | H92 | 111.3° | 109.5° |
C7 | C6 | N5 | 120.3° | 120.6° |
C6 | C7 | N8 | 120.8° | 120.8° |
C6 | C7 | H7 | 119.6° | 119.6° |
C6 | N5 | C4A | 118.8° | 119.5° |
N8 | C7 | H7 | 119.6° | 119.6° |
C7 | N8 | C8A | 119.8° | 119.6° |
N8 | C8A | N1 | 120.6° | 122.0° |
N8 | C8A | C4A | 119.7° | 119.4° |
N1 | C8A | C4A | 119.6° | 118.6° |
C8A | N1 | C2 | 120.5° | 121.1° |
C8A | C4A | C4 | 118.2° | 117.8° |
C8A | C4A | N5 | 120.5° | 120.1° |
N1 | C2 | N2 | 120.0° | 118.3° |
N1 | C2 | N3 | 120.7° | 123.5° |
N2 | C2 | N3 | 119.2° | 118.2° |
C2 | N2 | HN21 | 109.5° | 120.0° |
C2 | N2 | HN22 | 109.5° | 120.0° |
C2 | N3 | C4 | 122.5° | 121.3° |
HN21 | N2 | HN22 | 109.4° | 120.0° |
N3 | C4 | N4 | 119.7° | 121.2° |
N3 | C4 | C4A | 118.4° | 117.7° |
N4 | C4 | C4A | 121.9° | 121.2° |
C4 | N4 | HN41 | 109.5° | 120.0° |
C4 | N4 | HN42 | 109.5° | 120.0° |
C4 | C4A | N5 | 121.3° | 122.1° |
HN41 | N4 | HN42 | 109.5° | 120.1° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
OAX | CAY | HAY1 | HAY2 | 120.0° | 120.0° |
OAX | CAY | HAY1 | HAY3 | 120.0° | 120.0° |
OAX | CAY | HAY2 | HAY3 | 120.0° | 119.9° |
CAY | OAX | CAW | OBF | 12.3° | 0.0° |
CAY | OAX | CAW | CAV | 166.8° | 180.0° |
HAY1 | CAY | HAY2 | HAY3 | 120.0° | 120.1° |
HAY1 | CAY | OAX | CAW | 75.9° | 59.9° |
HAY2 | CAY | OAX | CAW | 44.2° | 60.0° |
HAY3 | CAY | OAX | CAW | 164.1° | 180.0° |
OAX | CAW | OBF | CAV | 179.1° | 180.0° |
OAX | CAW | CAV | CAU | 49.1° | 180.0° |
OAX | CAW | CAV | CAI | 73.6° | 59.9° |
OAX | CAW | CAV | HAV | 166.3° | 60.0° |
OBF | CAW | CAV | CAU | 131.8° | 0.0° |
OBF | CAW | CAV | CAI | 105.5° | 120.1° |
OBF | CAW | CAV | HAV | 14.6° | 120.0° |
CAW | CAV | CAU | CAI | 122.6° | 120.0° |
CAW | CAV | CAU | HAV | 117.4° | 120.0° |
CAW | CAV | CAI | HAV | 117.6° | 120.0° |
CAW | CAV | CAU | CAT | 177.0° | 178.6° |
CAW | CAV | CAU | HAU1 | 64.2° | 58.7° |
CAW | CAV | CAU | HAU2 | 57.0° | 61.5° |
CAW | CAV | CAI | CAH | 169.3° | 178.6° |
CAW | CAV | CAI | HAI1 | 70.8° | 61.5° |
CAW | CAV | CAI | HAI2 | 49.3° | 58.7° |
CAU | CAV | CAI | HAV | 117.4° | 120.0° |
CAV | CAU | CAT | HAU1 | 118.8° | 119.9° |
CAV | CAU | CAT | HAU2 | 120.0° | 119.9° |
CAV | CAU | HAU1 | HAU2 | 119.3° | 120.1° |
CAV | CAU | CAT | NAG | 37.9° | 54.6° |
CAV | CAU | CAT | HAT1 | 80.0° | 65.1° |
CAV | CAU | CAT | HAT2 | 157.9° | 174.4° |
CAU | CAV | CAI | CAH | 65.8° | 61.4° |
CAU | CAV | CAI | HAI1 | 54.2° | 58.5° |
CAU | CAV | CAI | HAI2 | 174.2° | 178.6° |
CAI | CAV | CAU | CAT | 54.4° | 61.4° |
CAI | CAV | CAU | HAU1 | 173.2° | 178.7° |
CAI | CAV | CAU | HAU2 | 65.6° | 58.5° |
CAV | CAI | CAH | HAI1 | 120.0° | 119.9° |
CAV | CAI | CAH | HAI2 | 120.0° | 120.0° |
CAV | CAI | HAI1 | HAI2 | 119.9° | 120.1° |
CAV | CAI | CAH | NAG | 59.3° | 54.6° |
CAV | CAI | CAH | HAH1 | 178.9° | 65.2° |
CAV | CAI | CAH | HAH2 | 60.7° | 174.4° |
HAV | CAV | CAU | CAT | 65.6° | 58.6° |
HAV | CAV | CAU | HAU1 | 53.2° | 61.3° |
HAV | CAV | CAU | HAU2 | 174.4° | 178.6° |
HAV | CAV | CAI | CAH | 51.6° | 58.7° |
HAV | CAV | CAI | HAI1 | 171.6° | 178.5° |
HAV | CAV | CAI | HAI2 | 68.4° | 61.3° |
CAT | CAU | HAU1 | HAU2 | 119.2° | 120.1° |
CAU | CAT | NAG | HAT1 | 117.9° | 119.8° |
CAU | CAT | NAG | HAT2 | 120.0° | 119.9° |
CAU | CAT | HAT1 | HAT2 | 118.7° | 120.4° |
CAU | CAT | NAG | CAH | 34.1° | 53.6° |
CAU | CAT | NAG | CAF | 146.0° | 126.5° |
HAU1 | CAU | CAT | NAG | 156.8° | 174.6° |
HAU1 | CAU | CAT | HAT1 | 38.8° | 54.8° |
HAU1 | CAU | CAT | HAT2 | 83.2° | 65.6° |
HAU2 | CAU | CAT | NAG | 82.1° | 65.3° |
HAU2 | CAU | CAT | HAT1 | 160.0° | 174.9° |
HAU2 | CAU | CAT | HAT2 | 38.0° | 54.5° |
NAG | CAT | HAT1 | HAT2 | 118.7° | 120.3° |
CAT | NAG | CAH | CAI | 44.3° | 53.6° |
CAT | NAG | CAH | CAF | 179.8° | 179.9° |
CAT | NAG | CAH | HAH1 | 164.0° | 66.1° |
CAT | NAG | CAH | HAH2 | 75.7° | 173.3° |
CAT | NAG | CAF | OAA | 1.1° | 173.5° |
CAT | NAG | CAF | CAE | 179.2° | 6.4° |
HAT1 | CAT | NAG | CAH | 83.8° | 66.2° |
HAT1 | CAT | NAG | CAF | 96.0° | 113.8° |
HAT2 | CAT | NAG | CAH | 154.2° | 173.5° |
HAT2 | CAT | NAG | CAF | 26.0° | 6.6° |
CAH | CAI | HAI1 | HAI2 | 120.0° | 120.1° |
CAI | CAH | NAG | HAH1 | 119.6° | 119.8° |
CAI | CAH | NAG | HAH2 | 120.0° | 119.7° |
CAI | CAH | HAH1 | HAH2 | 119.8° | 120.3° |
CAI | CAH | NAG | CAF | 135.8° | 126.5° |
HAI1 | CAI | CAH | NAG | 60.7° | 65.3° |
HAI1 | CAI | CAH | HAH1 | 58.9° | 174.9° |
HAI1 | CAI | CAH | HAH2 | 179.3° | 54.5° |
HAI2 | CAI | CAH | NAG | 179.2° | 174.6° |
HAI2 | CAI | CAH | HAH1 | 61.1° | 54.8° |
HAI2 | CAI | CAH | HAH2 | 59.3° | 65.6° |
NAG | CAH | HAH1 | HAH2 | 119.8° | 120.4° |
CAH | NAG | CAF | OAA | 178.7° | 6.5° |
CAH | NAG | CAF | CAE | 0.6° | 173.5° |
HAH1 | CAH | NAG | CAF | 16.2° | 113.8° |
HAH2 | CAH | NAG | CAF | 104.2° | 6.7° |
NAG | CAF | OAA | CAE | 178.1° | 179.9° |
NAG | CAF | CAE | CAS | 44.9° | 138.9° |
NAG | CAF | CAE | CAD | 137.1° | 41.4° |
OAA | CAF | CAE | CAS | 133.2° | 41.0° |
OAA | CAF | CAE | CAD | 44.7° | 138.7° |
CAF | CAE | CAS | CAD | 178.0° | 179.7° |
CAF | CAE | CAS | CAR | 179.3° | 180.0° |
CAF | CAE | CAS | HAS | 0.6° | 0.1° |
CAF | CAE | CAD | CAC | 178.7° | 179.8° |
CAF | CAE | CAD | HAD | 1.3° | 0.2° |
CAE | CAS | CAR | HAS | 180.0° | 179.9° |
CAE | CAS | CAR | CAQ | 1.1° | 0.0° |
CAE | CAS | CAR | HAR | 178.9° | 179.9° |
CAS | CAE | CAD | CAC | 0.8° | 0.5° |
CAS | CAE | CAD | HAD | 179.2° | 179.9° |
CAD | CAE | CAS | CAR | 1.3° | 0.3° |
CAD | CAE | CAS | HAS | 178.7° | 179.8° |
CAE | CAD | CAC | HAD | 180.0° | 179.5° |
CAE | CAD | CAC | CAQ | 0.0° | 0.5° |
CAE | CAD | CAC | HAC | 180.0° | 179.7° |
CAS | CAR | CAQ | HAR | 180.0° | 179.9° |
CAS | CAR | CAQ | CAC | 0.3° | 0.0° |
CAS | CAR | CAQ | N10 | 179.5° | 180.0° |
HAS | CAS | CAR | CAQ | 178.9° | 179.9° |
HAS | CAS | CAR | HAR | 1.1° | 0.0° |
CAR | CAQ | CAC | CAD | 0.2° | 0.3° |
CAR | CAQ | CAC | N10 | 179.2° | 180.0° |
CAR | CAQ | CAC | HAC | 179.8° | 180.0° |
CAR | CAQ | N10 | C9 | 152.0° | 180.0° |
CAR | CAQ | N10 | H10 | 32.0° | 0.0° |
HAR | CAR | CAQ | CAC | 179.7° | 179.9° |
HAR | CAR | CAQ | N10 | 0.4° | 0.1° |
CAD | CAC | CAQ | HAC | 180.0° | 179.8° |
CAD | CAC | CAQ | N10 | 179.0° | 179.7° |
HAD | CAD | CAC | CAQ | 180.0° | 179.9° |
HAD | CAD | CAC | HAC | 0.0° | 0.2° |
CAC | CAQ | N10 | C9 | 28.8° | 0.0° |
CAC | CAQ | N10 | H10 | 148.8° | 180.0° |
HAC | CAC | CAQ | N10 | 1.0° | 0.0° |
CAQ | N10 | C9 | H10 | 120.0° | 180.0° |
CAQ | N10 | C9 | C6 | 102.5° | 180.0° |
CAQ | N10 | C9 | H91 | 138.5° | 60.0° |
CAQ | N10 | C9 | H92 | 17.5° | 60.0° |
N10 | C9 | C6 | H91 | 119.0° | 120.0° |
N10 | C9 | C6 | H92 | 120.0° | 120.0° |
N10 | C9 | H91 | H92 | 119.3° | 120.0° |
N10 | C9 | C6 | C7 | 67.0° | 95.0° |
N10 | C9 | C6 | N5 | 115.1° | 85.3° |
H10 | N10 | C9 | C6 | 137.5° | 0.0° |
H10 | N10 | C9 | H91 | 18.5° | 120.0° |
H10 | N10 | C9 | H92 | 102.5° | 120.0° |
C6 | C9 | H91 | H92 | 119.3° | 120.0° |
C9 | C6 | C7 | N5 | 177.9° | 179.7° |
C9 | C6 | C7 | N8 | 177.5° | 179.9° |
C9 | C6 | C7 | H7 | 2.5° | 0.0° |
C9 | C6 | N5 | C4A | 178.0° | 179.7° |
H91 | C9 | C6 | C7 | 52.0° | 25.0° |
H91 | C9 | C6 | N5 | 125.9° | 154.7° |
H92 | C9 | C6 | C7 | 173.0° | 145.1° |
H92 | C9 | C6 | N5 | 4.9° | 34.7° |
C6 | C7 | N8 | H7 | 180.0° | 179.9° |
C6 | C7 | N8 | C8A | 1.6° | 0.1° |
C7 | C6 | N5 | C4A | 0.1° | 0.5° |
N5 | C6 | C7 | N8 | 0.4° | 0.2° |
N5 | C6 | C7 | H7 | 179.6° | 179.7° |
C6 | N5 | C4A | C8A | 0.6° | 0.6° |
C6 | N5 | C4A | C4 | 179.3° | 179.8° |
C7 | N8 | C8A | N1 | 179.7° | 179.9° |
C7 | N8 | C8A | C4A | 2.3° | 0.0° |
H7 | C7 | N8 | C8A | 178.4° | 180.0° |
N8 | C8A | N1 | C4A | 178.0° | 179.9° |
N8 | C8A | N1 | C2 | 179.4° | 180.0° |
N8 | C8A | C4A | C4 | 179.5° | 180.0° |
N8 | C8A | C4A | N5 | 1.8° | 0.3° |
C8A | N1 | C2 | N2 | 179.1° | 179.9° |
C8A | N1 | C2 | N3 | 0.4° | 0.0° |
N1 | C8A | C4A | C4 | 1.5° | 0.1° |
N1 | C8A | C4A | N5 | 179.8° | 179.8° |
C4A | C8A | N1 | C2 | 1.4° | 0.1° |
C8A | C4A | C4 | N3 | 0.6° | 0.0° |
C8A | C4A | C4 | N4 | 179.8° | 179.9° |
C8A | C4A | C4 | N5 | 178.7° | 179.7° |
N1 | C2 | N2 | N3 | 179.6° | 179.9° |
N1 | C2 | N2 | HN21 | 18.3° | 0.0° |
N1 | C2 | N2 | HN22 | 101.7° | 180.0° |
N1 | C2 | N3 | C4 | 0.5° | 0.1° |
C2 | N2 | HN21 | HN22 | 120.0° | 180.0° |
N2 | C2 | N3 | C4 | 180.0° | 180.0° |
N3 | C2 | N2 | HN21 | 161.2° | 180.0° |
N3 | C2 | N2 | HN22 | 78.8° | 0.0° |
C2 | N3 | C4 | N4 | 179.2° | 180.0° |
C2 | N3 | C4 | C4A | 0.4° | 0.1° |
N3 | C4 | N4 | C4A | 179.6° | 179.9° |
N3 | C4 | N4 | HN41 | 118.5° | 0.1° |
N3 | C4 | N4 | HN42 | 121.5° | 180.0° |
N3 | C4 | C4A | N5 | 179.3° | 179.7° |
C4 | N4 | HN41 | HN42 | 120.0° | 179.9° |
N4 | C4 | C4A | N5 | 1.2° | 0.2° |
C4A | C4 | N4 | HN41 | 61.1° | 180.0° |
C4A | C4 | N4 | HN42 | 59.0° | 0.1° |