Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
C2 | N1 | sing | 1.36Å | 1.39Å | Aromatic |
C2 | NA2 | sing | 1.37Å | 1.30Å | |
C2 | N3 | doub | 1.32Å | 1.35Å | Aromatic |
C4 | C4A | sing | 1.48Å | 1.45Å | Aromatic |
C4 | N3 | sing | 1.34Å | 1.31Å | Aromatic |
C4 | O4 | doub | 1.22Å | 1.30Å | |
C4A | C8A | doub | 1.41Å | 1.39Å | Aromatic |
C4A | N5 | sing | 1.33Å | 1.36Å | Aromatic |
C6 | C7 | sing | 1.39Å | 1.37Å | Aromatic |
C6 | C9 | sing | 1.51Å | 1.51Å | |
C6 | N5 | doub | 1.32Å | 1.31Å | Aromatic |
C7 | N8 | doub | 1.32Å | 1.34Å | Aromatic |
C7 | H7 | sing | 1.08Å | 1.10Å | |
C8A | N1 | sing | 1.38Å | 1.35Å | Aromatic |
C8A | N8 | sing | 1.33Å | 1.34Å | Aromatic |
C9 | N10 | sing | 1.46Å | 1.44Å | |
C9 | H91 | sing | 1.09Å | 1.12Å | |
C9 | H92 | sing | 1.09Å | 1.11Å | |
C14 | C13 | doub | 1.39Å | 1.41Å | Aromatic |
C14 | C15 | sing | 1.39Å | 1.39Å | Aromatic |
C14 | N10 | sing | 1.39Å | 1.37Å | |
C13 | C12 | sing | 1.37Å | 1.38Å | Aromatic |
C13 | H13 | sing | 1.08Å | 1.10Å | |
C12 | C11 | doub | 1.40Å | 1.40Å | Aromatic |
C12 | H12 | sing | 1.08Å | 1.10Å | |
C11 | C16 | sing | 1.40Å | 1.39Å | Aromatic |
C11 | C | sing | 1.48Å | 1.47Å | |
C16 | C15 | doub | 1.38Å | 1.39Å | Aromatic |
C16 | H16 | sing | 1.08Å | 1.10Å | |
C15 | H15 | sing | 1.08Å | 1.10Å | |
C | NP1 | sing | 1.35Å | 1.34Å | |
C | O | doub | 1.22Å | 1.25Å | |
CA1 | CT1 | sing | 1.51Å | 1.53Å | |
CA1 | CB1 | sing | 1.53Å | 1.52Å | |
CA1 | NP1 | sing | 1.47Å | 1.45Å | |
CA1 | HA1 | sing | 1.09Å | 1.11Å | |
CT1 | O21 | sing | 1.34Å | 1.28Å | |
CT1 | O11 | doub | 1.21Å | 1.26Å | |
CB1 | CG1 | sing | 1.53Å | 1.49Å | |
CB1 | HB11 | sing | 1.09Å | 1.12Å | |
CB1 | HB12 | sing | 1.09Å | 1.12Å | |
CG1 | CD1 | sing | 1.51Å | 1.47Å | |
CG1 | HG11 | sing | 1.09Å | 1.11Å | |
CG1 | HG12 | sing | 1.09Å | 1.11Å | |
CD1 | OE1 | sing | 1.34Å | 1.32Å | |
CD1 | OE2 | doub | 1.21Å | 1.33Å | |
N1 | HN1 | sing | 0.97Å | 1.02Å | |
NA2 | HA21 | sing | 0.97Å | 1.02Å | |
NA2 | HA22 | sing | 0.97Å | 1.02Å | |
N10 | H10 | sing | 0.97Å | 1.02Å | |
NP1 | HNP | sing | 0.97Å | 1.02Å | |
O21 | H21 | sing | 0.97Å | 0.95Å | |
OE1 | HOE1 | sing | 0.97Å | 0.95Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
N1 | C2 | NA2 | 119.3° | 118.5° |
N1 | C2 | N3 | 119.7° | 123.0° |
C2 | N1 | C8A | 122.0° | 120.5° |
C2 | N1 | HN1 | 107.7° | 119.8° |
NA2 | C2 | N3 | 121.1° | 118.6° |
C2 | NA2 | HA21 | 119.3° | 120.0° |
C2 | NA2 | HA22 | 108.7° | 120.0° |
C2 | N3 | C4 | 120.3° | 121.7° |
C4A | C4 | N3 | 122.0° | 118.4° |
C4A | C4 | O4 | 119.5° | 120.8° |
C4 | C4A | C8A | 116.8° | 118.0° |
C4 | C4A | N5 | 121.9° | 121.9° |
N3 | C4 | O4 | 118.5° | 120.8° |
C8A | C4A | N5 | 121.3° | 120.1° |
C4A | C8A | N1 | 119.2° | 118.5° |
C4A | C8A | N8 | 121.5° | 119.7° |
C4A | N5 | C6 | 117.2° | 119.6° |
C7 | C6 | C9 | 121.9° | 119.8° |
C7 | C6 | N5 | 120.7° | 120.4° |
C6 | C7 | N8 | 124.4° | 120.5° |
C6 | C7 | H7 | 118.7° | 119.8° |
C9 | C6 | N5 | 117.4° | 119.8° |
C6 | C9 | N10 | 116.9° | 109.5° |
C6 | C9 | H91 | 109.5° | 109.5° |
C6 | C9 | H92 | 109.5° | 109.5° |
N8 | C7 | H7 | 116.9° | 119.7° |
C7 | N8 | C8A | 114.9° | 119.6° |
N1 | C8A | N8 | 119.3° | 121.8° |
C8A | N1 | HN1 | 107.8° | 119.7° |
N10 | C9 | H91 | 109.5° | 109.4° |
N10 | C9 | H92 | 109.5° | 109.4° |
C9 | N10 | C14 | 124.4° | 120.0° |
C9 | N10 | H10 | 106.9° | 119.9° |
H91 | C9 | H92 | 100.7° | 109.5° |
C13 | C14 | C15 | 116.4° | 120.1° |
C13 | C14 | N10 | 119.1° | 119.9° |
C14 | C13 | C12 | 122.2° | 120.1° |
C14 | C13 | H13 | 120.1° | 119.9° |
C15 | C14 | N10 | 124.6° | 119.9° |
C14 | C15 | C16 | 120.9° | 120.1° |
C14 | C15 | H15 | 119.3° | 119.9° |
C14 | N10 | H10 | 106.9° | 120.0° |
C12 | C13 | H13 | 117.6° | 120.0° |
C13 | C12 | C11 | 121.2° | 120.0° |
C13 | C12 | H12 | 118.8° | 120.0° |
C11 | C12 | H12 | 120.0° | 120.1° |
C12 | C11 | C16 | 116.5° | 119.8° |
C12 | C11 | C | 122.9° | 120.1° |
C16 | C11 | C | 120.7° | 120.1° |
C11 | C16 | C15 | 122.8° | 119.9° |
C11 | C16 | H16 | 118.4° | 120.0° |
C11 | C | NP1 | 118.8° | 120.0° |
C11 | C | O | 124.8° | 120.0° |
C15 | C16 | H16 | 118.8° | 120.1° |
C16 | C15 | H15 | 119.7° | 120.0° |
NP1 | C | O | 116.2° | 120.0° |
C | NP1 | CA1 | 124.3° | 120.0° |
C | NP1 | HNP | 113.5° | 120.0° |
CT1 | CA1 | CB1 | 107.0° | 109.5° |
CT1 | CA1 | NP1 | 112.1° | 109.5° |
CT1 | CA1 | HA1 | 111.6° | 109.5° |
CA1 | CT1 | O21 | 108.5° | 120.1° |
CA1 | CT1 | O11 | 110.2° | 120.0° |
CB1 | CA1 | NP1 | 115.2° | 109.5° |
CB1 | CA1 | HA1 | 108.2° | 109.5° |
CA1 | CB1 | CG1 | 104.4° | 109.5° |
CA1 | CB1 | HB11 | 114.2° | 109.5° |
CA1 | CB1 | HB12 | 114.1° | 109.5° |
NP1 | CA1 | HA1 | 102.7° | 109.5° |
CA1 | NP1 | HNP | 122.2° | 120.0° |
O21 | CT1 | O11 | 141.4° | 120.0° |
CT1 | O21 | H21 | 108.5° | 120.0° |
CG1 | CB1 | HB11 | 114.1° | 109.4° |
CG1 | CB1 | HB12 | 114.1° | 109.5° |
CB1 | CG1 | CD1 | 110.5° | 109.5° |
CB1 | CG1 | HG11 | 111.8° | 109.4° |
CB1 | CG1 | HG12 | 111.8° | 109.5° |
HB11 | CB1 | HB12 | 96.3° | 109.5° |
CD1 | CG1 | HG11 | 111.8° | 109.4° |
CD1 | CG1 | HG12 | 111.8° | 109.5° |
CG1 | CD1 | OE1 | 122.7° | 120.0° |
CG1 | CD1 | OE2 | 122.4° | 120.0° |
HG11 | CG1 | HG12 | 98.6° | 109.5° |
OE1 | CD1 | OE2 | 114.8° | 120.0° |
CD1 | OE1 | HOE1 | 122.7° | 120.0° |
HA21 | NA2 | HA22 | 108.6° | 119.9° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
N1 | C2 | NA2 | N3 | 179.7° | 179.7° |
N1 | C2 | N3 | C4 | 0.4° | 0.3° |
C2 | N1 | C8A | C4A | 1.6° | 0.5° |
C2 | N1 | C8A | HN1 | 125.3° | 179.8° |
C2 | N1 | C8A | N8 | 178.4° | 179.7° |
N1 | C2 | NA2 | HA21 | 180.0° | 179.7° |
N1 | C2 | NA2 | HA22 | 54.7° | 0.5° |
NA2 | C2 | N3 | C4 | 179.3° | 180.0° |
NA2 | C2 | N1 | C8A | 179.2° | 179.7° |
NA2 | C2 | N1 | HN1 | 55.5° | 0.1° |
C2 | NA2 | HA21 | HA22 | 125.3° | 179.8° |
C2 | N3 | C4 | C4A | 1.3° | 0.1° |
C2 | N3 | C4 | O4 | 177.4° | 180.0° |
N3 | C2 | N1 | C8A | 1.1° | 0.5° |
N3 | C2 | N1 | HN1 | 124.2° | 179.6° |
N3 | C2 | NA2 | HA21 | 0.3° | 0.0° |
N3 | C2 | NA2 | HA22 | 125.5° | 179.8° |
C4A | C4 | N3 | O4 | 178.7° | 179.9° |
C4 | C4A | C8A | N5 | 179.5° | 179.9° |
C4 | C4A | N5 | C6 | 177.8° | 179.9° |
C4 | C4A | C8A | N1 | 0.8° | 0.2° |
C4 | C4A | C8A | N8 | 179.3° | 180.0° |
N3 | C4 | C4A | C8A | 0.7° | 0.1° |
N3 | C4 | C4A | N5 | 179.8° | 180.0° |
O4 | C4 | C4A | C8A | 178.0° | 180.0° |
O4 | C4 | C4A | N5 | 1.5° | 0.1° |
C8A | C4A | N5 | C6 | 2.7° | 0.0° |
C4A | C8A | N8 | C7 | 0.8° | 0.1° |
C4A | C8A | N1 | N8 | 180.0° | 179.8° |
C4A | C8A | N1 | HN1 | 123.6° | 179.7° |
C4A | N5 | C6 | C7 | 2.1° | 0.0° |
C4A | N5 | C6 | C9 | 179.5° | 180.0° |
N5 | C4A | C8A | N1 | 178.7° | 179.7° |
N5 | C4A | C8A | N8 | 1.3° | 0.1° |
C7 | C6 | C9 | N5 | 178.3° | 180.0° |
C6 | C7 | N8 | H7 | 180.0° | 180.0° |
C6 | C7 | N8 | C8A | 1.4° | 0.1° |
C7 | C6 | C9 | N10 | 157.6° | 180.0° |
C7 | C6 | C9 | H91 | 32.4° | 60.0° |
C7 | C6 | C9 | H92 | 77.2° | 60.0° |
C9 | C6 | C7 | N8 | 178.3° | 180.0° |
C9 | C6 | C7 | H7 | 1.7° | 0.0° |
C6 | C9 | N10 | H91 | 125.2° | 120.0° |
C6 | C9 | N10 | H92 | 125.2° | 120.0° |
C6 | C9 | H91 | H92 | 115.3° | 120.0° |
C6 | C9 | N10 | C14 | 61.7° | 180.0° |
C6 | C9 | N10 | H10 | 63.5° | 0.0° |
N5 | C6 | C7 | N8 | 0.0° | 0.0° |
N5 | C6 | C7 | H7 | 180.0° | 180.0° |
N5 | C6 | C9 | N10 | 24.1° | 0.0° |
N5 | C6 | C9 | H91 | 149.3° | 120.0° |
N5 | C6 | C9 | H92 | 101.2° | 120.0° |
C7 | N8 | C8A | N1 | 179.2° | 179.7° |
H7 | C7 | N8 | C8A | 178.6° | 179.9° |
N8 | C8A | N1 | HN1 | 56.4° | 0.1° |
N10 | C9 | H91 | H92 | 115.3° | 120.0° |
C9 | N10 | C14 | C13 | 177.8° | 180.0° |
C9 | N10 | C14 | C15 | 2.8° | 0.2° |
C9 | N10 | C14 | H10 | 125.2° | 180.0° |
H91 | C9 | N10 | C14 | 63.5° | 60.0° |
H91 | C9 | N10 | H10 | 171.3° | 120.0° |
H92 | C9 | N10 | C14 | 173.1° | 60.0° |
H92 | C9 | N10 | H10 | 61.7° | 120.0° |
C13 | C14 | C15 | N10 | 179.4° | 179.7° |
C14 | C13 | C12 | H13 | 179.9° | 179.9° |
C14 | C13 | C12 | C11 | 0.3° | 0.1° |
C14 | C13 | C12 | H12 | 179.7° | 179.9° |
C13 | C14 | C15 | C16 | 0.8° | 0.6° |
C13 | C14 | C15 | H15 | 179.3° | 179.9° |
C13 | C14 | N10 | H10 | 52.6° | 0.1° |
C15 | C14 | C13 | C12 | 0.8° | 0.3° |
C15 | C14 | C13 | H13 | 179.2° | 179.8° |
C14 | C15 | C16 | C11 | 0.2° | 0.6° |
C14 | C15 | C16 | H15 | 179.9° | 179.5° |
C14 | C15 | C16 | H16 | 179.7° | 179.8° |
C15 | C14 | N10 | H10 | 128.1° | 179.8° |
N10 | C14 | C13 | C12 | 179.8° | 180.0° |
N10 | C14 | C13 | H13 | 0.2° | 0.1° |
N10 | C14 | C15 | C16 | 179.9° | 179.7° |
N10 | C14 | C15 | H15 | 0.1° | 0.2° |
C13 | C12 | C11 | H12 | 180.0° | 180.0° |
C13 | C12 | C11 | C16 | 0.2° | 0.1° |
C13 | C12 | C11 | C | 179.0° | 180.0° |
H13 | C13 | C12 | C11 | 179.7° | 180.0° |
H13 | C13 | C12 | H12 | 0.3° | 0.1° |
C12 | C11 | C16 | C | 179.2° | 179.9° |
C12 | C11 | C16 | C15 | 0.3° | 0.3° |
C12 | C11 | C16 | H16 | 179.8° | 180.0° |
C12 | C11 | C | NP1 | 150.3° | 180.0° |
C12 | C11 | C | O | 25.0° | 0.0° |
H12 | C12 | C11 | C16 | 179.8° | 179.9° |
H12 | C12 | C11 | C | 1.0° | 0.0° |
C11 | C16 | C15 | H16 | 180.0° | 179.7° |
C11 | C16 | C15 | H15 | 179.8° | 179.9° |
C16 | C11 | C | NP1 | 28.9° | 0.1° |
C16 | C11 | C | O | 155.8° | 179.9° |
C | C11 | C16 | C15 | 179.0° | 179.7° |
C | C11 | C16 | H16 | 1.0° | 0.1° |
C11 | C | NP1 | O | 175.7° | 180.0° |
C11 | C | NP1 | CA1 | 171.3° | 180.0° |
C11 | C | NP1 | HNP | 8.7° | 0.1° |
H16 | C16 | C15 | H15 | 0.2° | 0.3° |
C | NP1 | CA1 | CT1 | 137.5° | 90.0° |
C | NP1 | CA1 | CB1 | 99.9° | 150.0° |
C | NP1 | CA1 | HNP | 180.0° | 179.9° |
C | NP1 | CA1 | HA1 | 17.5° | 30.0° |
O | C | NP1 | CA1 | 13.0° | 0.0° |
O | C | NP1 | HNP | 167.0° | 179.9° |
CT1 | CA1 | CB1 | NP1 | 125.4° | 120.0° |
CT1 | CA1 | CB1 | HA1 | 120.4° | 120.0° |
CT1 | CA1 | NP1 | HA1 | 119.9° | 120.0° |
CA1 | CT1 | O21 | O11 | 178.8° | 180.0° |
CT1 | CA1 | CB1 | CG1 | 156.4° | 179.9° |
CT1 | CA1 | CB1 | HB11 | 78.3° | 60.0° |
CT1 | CA1 | CB1 | HB12 | 31.1° | 60.0° |
CT1 | CA1 | NP1 | HNP | 42.6° | 89.9° |
CA1 | CT1 | O21 | H21 | 180.0° | 180.0° |
CB1 | CA1 | NP1 | HA1 | 117.4° | 120.0° |
CB1 | CA1 | CT1 | O21 | 73.9° | 90.0° |
CB1 | CA1 | CT1 | O11 | 105.3° | 90.0° |
CA1 | CB1 | CG1 | HB11 | 125.3° | 119.9° |
CA1 | CB1 | CG1 | HB12 | 125.3° | 120.1° |
CA1 | CB1 | HB11 | HB12 | 120.0° | 120.1° |
CA1 | CB1 | CG1 | CD1 | 179.0° | 180.0° |
CA1 | CB1 | CG1 | HG11 | 55.8° | 60.1° |
CA1 | CB1 | CG1 | HG12 | 53.8° | 60.0° |
CB1 | CA1 | NP1 | HNP | 80.1° | 30.1° |
NP1 | CA1 | CT1 | O21 | 158.8° | 30.0° |
NP1 | CA1 | CT1 | O11 | 21.9° | 150.0° |
NP1 | CA1 | CB1 | CG1 | 78.2° | 59.9° |
NP1 | CA1 | CB1 | HB11 | 47.1° | 60.0° |
NP1 | CA1 | CB1 | HB12 | 156.5° | 180.0° |
HA1 | CA1 | CT1 | O21 | 44.3° | 150.0° |
HA1 | CA1 | CT1 | O11 | 136.5° | 30.0° |
HA1 | CA1 | CB1 | CG1 | 36.0° | 60.1° |
HA1 | CA1 | CB1 | HB11 | 161.3° | 180.0° |
HA1 | CA1 | CB1 | HB12 | 89.2° | 60.0° |
HA1 | CA1 | NP1 | HNP | 162.5° | 150.1° |
O11 | CT1 | O21 | H21 | 1.1° | 0.0° |
CG1 | CB1 | HB11 | HB12 | 120.0° | 120.0° |
CB1 | CG1 | CD1 | HG11 | 125.3° | 119.9° |
CB1 | CG1 | CD1 | HG12 | 125.2° | 120.1° |
CB1 | CG1 | HG11 | HG12 | 117.7° | 120.1° |
CB1 | CG1 | CD1 | OE1 | 141.0° | 179.9° |
CB1 | CG1 | CD1 | OE2 | 37.1° | 0.1° |
HB11 | CB1 | CG1 | CD1 | 53.7° | 60.1° |
HB11 | CB1 | CG1 | HG11 | 178.9° | 180.0° |
HB11 | CB1 | CG1 | HG12 | 71.6° | 59.9° |
HB12 | CB1 | CG1 | CD1 | 55.7° | 59.9° |
HB12 | CB1 | CG1 | HG11 | 69.5° | 60.0° |
HB12 | CB1 | CG1 | HG12 | 179.0° | 179.9° |
CD1 | CG1 | HG11 | HG12 | 117.7° | 120.0° |
CG1 | CD1 | OE1 | OE2 | 178.3° | 180.0° |
CG1 | CD1 | OE1 | HOE1 | 180.0° | 180.0° |
HG11 | CG1 | CD1 | OE1 | 93.7° | 60.0° |
HG11 | CG1 | CD1 | OE2 | 88.2° | 120.0° |
HG12 | CG1 | CD1 | OE1 | 15.8° | 60.0° |
HG12 | CG1 | CD1 | OE2 | 162.3° | 120.0° |
OE2 | CD1 | OE1 | HOE1 | 1.7° | 0.0° |