78H
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
O4 | C4 | doub | 1.22Å | 1.23Å | |
C4 | C5 | sing | 1.41Å | 1.41Å | |
C4 | N3 | sing | 1.35Å | 1.40Å | |
C5 | C9 | doub | 1.40Å | 1.41Å | |
C5 | N5 | sing | 1.36Å | 1.36Å | |
N3 | C2 | sing | 1.36Å | 1.43Å | |
C9 | N8 | sing | 1.38Å | 1.39Å | |
C9 | N1 | sing | 1.33Å | 1.35Å | |
N5 | C6 | doub | 1.29Å | 1.35Å | |
C2 | N1 | doub | 1.32Å | 1.34Å | |
C2 | N2 | sing | 1.37Å | 1.34Å | |
N8 | C7 | sing | 1.47Å | 1.47Å | |
C6 | C7 | sing | 1.51Å | 1.53Å | |
C6 | C10 | sing | 1.51Å | 1.50Å | |
C10 | N11 | sing | 1.47Å | 1.47Å | |
N11 | C15 | sing | 1.39Å | 1.33Å | |
C15 | C16 | sing | 1.39Å | 1.39Å | Aromatic |
C15 | C17 | doub | 1.39Å | 1.40Å | Aromatic |
C16 | C18 | doub | 1.37Å | 1.38Å | Aromatic |
C17 | C19 | sing | 1.37Å | 1.39Å | Aromatic |
C18 | C20 | sing | 1.40Å | 1.40Å | Aromatic |
C19 | C20 | doub | 1.40Å | 1.39Å | Aromatic |
C20 | C21 | sing | 1.47Å | 1.53Å | |
C21 | O22 | doub | 1.21Å | 1.23Å | |
C21 | O23 | sing | 1.35Å | 1.25Å | |
N3 | H3 | sing | 0.97Å | 1.00Å | |
N2 | H21N | sing | 0.97Å | 1.00Å | |
N2 | H22N | sing | 0.97Å | 1.00Å | |
C7 | H71 | sing | 1.09Å | 1.10Å | |
C7 | H72 | sing | 1.09Å | 1.10Å | |
C10 | H101 | sing | 1.09Å | 1.10Å | |
C10 | H102 | sing | 1.09Å | 1.10Å | |
N11 | H11 | sing | 0.97Å | 1.00Å | |
C16 | H16 | sing | 1.08Å | 1.08Å | |
C17 | H17 | sing | 1.08Å | 1.08Å | |
C18 | H18 | sing | 1.08Å | 1.08Å | |
C19 | H19 | sing | 1.08Å | 1.08Å | |
O23 | H23 | sing | 0.97Å | 0.95Å | |
N8 | HN8 | sing | 0.97Å | 1.00Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
O4 | C4 | C5 | 121.9° | 120.8° |
O4 | C4 | N3 | 119.5° | 120.8° |
C5 | C4 | N3 | 118.6° | 118.4° |
C4 | C5 | C9 | 117.8° | 118.5° |
C4 | C5 | N5 | 121.2° | 121.6° |
C4 | N3 | C2 | 120.6° | 120.4° |
C4 | N3 | H3 | 119.7° | 119.8° |
C9 | C5 | N5 | 121.0° | 119.9° |
C5 | C9 | N8 | 120.5° | 118.3° |
C5 | C9 | N1 | 122.5° | 120.0° |
C5 | N5 | C6 | 120.8° | 121.8° |
N3 | C2 | N1 | 119.2° | 121.8° |
N3 | C2 | N2 | 120.7° | 119.1° |
C2 | N3 | H3 | 119.7° | 119.8° |
N8 | C9 | N1 | 117.0° | 121.7° |
C9 | N8 | C7 | 121.4° | 117.4° |
C9 | N8 | HN8 | 105.7° | 121.3° |
C9 | N1 | C2 | 121.3° | 120.9° |
N5 | C6 | C7 | 122.9° | 121.4° |
N5 | C6 | C10 | 120.4° | 119.3° |
N1 | C2 | N2 | 120.1° | 119.1° |
C2 | N2 | H21N | 120.0° | 120.1° |
C2 | N2 | H22N | 120.0° | 119.9° |
N8 | C7 | C6 | 111.1° | 109.1° |
N8 | C7 | H71 | 108.9° | 109.6° |
N8 | C7 | H72 | 108.9° | 109.5° |
C7 | N8 | HN8 | 105.7° | 121.3° |
C7 | C6 | C10 | 116.6° | 119.3° |
C6 | C7 | H71 | 108.9° | 109.5° |
C6 | C7 | H72 | 109.0° | 109.5° |
C6 | C10 | N11 | 110.3° | 109.5° |
C6 | C10 | H101 | 109.2° | 109.5° |
C6 | C10 | H102 | 109.2° | 109.5° |
C10 | N11 | C15 | 118.8° | 120.0° |
N11 | C10 | H101 | 109.2° | 109.4° |
N11 | C10 | H102 | 109.2° | 109.5° |
C10 | N11 | H11 | 106.5° | 120.0° |
N11 | C15 | C16 | 120.8° | 120.0° |
N11 | C15 | C17 | 118.4° | 119.9° |
C15 | N11 | H11 | 106.5° | 120.0° |
C16 | C15 | C17 | 120.8° | 120.1° |
C15 | C16 | C18 | 119.6° | 120.1° |
C15 | C16 | H16 | 120.2° | 119.9° |
C15 | C17 | C19 | 119.6° | 120.1° |
C15 | C17 | H17 | 120.2° | 120.0° |
C16 | C18 | C20 | 119.8° | 119.9° |
C18 | C16 | H16 | 120.2° | 120.0° |
C16 | C18 | H18 | 120.1° | 120.0° |
C17 | C19 | C20 | 119.6° | 119.9° |
C19 | C17 | H17 | 120.2° | 120.0° |
C17 | C19 | H19 | 120.2° | 120.0° |
C18 | C20 | C19 | 120.5° | 119.9° |
C18 | C20 | C21 | 119.7° | 120.0° |
C20 | C18 | H18 | 120.1° | 120.1° |
C19 | C20 | C21 | 119.7° | 120.1° |
C20 | C19 | H19 | 120.2° | 120.1° |
C20 | C21 | O22 | 116.0° | 120.0° |
C20 | C21 | O23 | 119.6° | 120.0° |
O22 | C21 | O23 | 124.0° | 120.0° |
C21 | O23 | H23 | 109.5° | 116.9° |
H21N | N2 | H22N | 120.0° | 120.0° |
H71 | C7 | H72 | 110.0° | 109.6° |
H101 | C10 | H102 | 109.8° | 109.5° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
O4 | C4 | C5 | N3 | 178.9° | 179.7° |
O4 | C4 | C5 | C9 | 178.9° | 179.5° |
O4 | C4 | C5 | N5 | 3.5° | 0.3° |
O4 | C4 | N3 | C2 | 177.8° | 180.0° |
O4 | C4 | N3 | H3 | 2.2° | 0.1° |
C4 | C5 | C9 | N5 | 177.5° | 179.2° |
C5 | C4 | N3 | C2 | 1.2° | 0.3° |
C4 | C5 | C9 | N8 | 179.7° | 179.2° |
C4 | C5 | C9 | N1 | 0.4° | 0.7° |
C4 | C5 | N5 | C6 | 178.0° | 167.0° |
C5 | C4 | N3 | H3 | 178.9° | 179.7° |
N3 | C4 | C5 | C9 | 0.0° | 0.2° |
N3 | C4 | C5 | N5 | 177.5° | 179.4° |
C4 | N3 | C2 | H3 | 180.0° | 179.9° |
C4 | N3 | C2 | N1 | 2.0° | 0.2° |
C4 | N3 | C2 | N2 | 177.9° | 179.8° |
C5 | C9 | N8 | N1 | 179.9° | 179.9° |
C9 | C5 | N5 | C6 | 4.5° | 13.8° |
C5 | C9 | N1 | C2 | 0.4° | 0.8° |
C5 | C9 | N8 | C7 | 9.7° | 28.3° |
C5 | C9 | N8 | HN8 | 110.3° | 151.6° |
N5 | C5 | C9 | N8 | 2.2° | 0.1° |
N5 | C5 | C9 | N1 | 178.0° | 180.0° |
C5 | N5 | C6 | C7 | 4.7° | 1.7° |
C5 | N5 | C6 | C10 | 176.8° | 178.3° |
N3 | C2 | N1 | C9 | 1.5° | 0.4° |
N3 | C2 | N1 | N2 | 179.9° | 180.0° |
N3 | C2 | N2 | H21N | 179.9° | 0.1° |
N3 | C2 | N2 | H22N | 0.1° | 180.0° |
N8 | C9 | N1 | C2 | 179.5° | 179.1° |
C9 | N8 | C7 | HN8 | 120.0° | 179.9° |
C9 | N8 | C7 | C6 | 16.8° | 39.8° |
C9 | N8 | C7 | H71 | 136.8° | 159.7° |
C9 | N8 | C7 | H72 | 103.2° | 80.1° |
C9 | N1 | C2 | N2 | 178.3° | 179.7° |
N1 | C9 | N8 | C7 | 170.2° | 151.8° |
N1 | C9 | N8 | HN8 | 69.8° | 28.3° |
N5 | C6 | C7 | N8 | 14.8° | 27.3° |
N5 | C6 | C7 | C10 | 178.6° | 180.0° |
N5 | C6 | C10 | N11 | 84.3° | 0.0° |
N5 | C6 | C7 | H71 | 134.8° | 147.3° |
N5 | C6 | C7 | H72 | 105.2° | 92.5° |
N5 | C6 | C10 | H101 | 35.7° | 119.9° |
N5 | C6 | C10 | H102 | 155.7° | 120.0° |
N1 | C2 | N3 | H3 | 178.1° | 179.7° |
N1 | C2 | N2 | H21N | 0.0° | 179.9° |
N1 | C2 | N2 | H22N | 180.0° | 0.0° |
N2 | C2 | N3 | H3 | 2.1° | 0.3° |
C2 | N2 | H21N | H22N | 179.9° | 179.9° |
N8 | C7 | C6 | H71 | 120.0° | 119.9° |
N8 | C7 | C6 | H72 | 120.0° | 119.9° |
N8 | C7 | C6 | C10 | 166.7° | 152.6° |
N8 | C7 | H71 | H72 | 119.3° | 120.2° |
C7 | C6 | C10 | N11 | 94.3° | 180.0° |
C6 | C7 | H71 | H72 | 119.4° | 120.2° |
C7 | C6 | C10 | H101 | 145.7° | 60.0° |
C7 | C6 | C10 | H102 | 25.7° | 60.0° |
C6 | C7 | N8 | HN8 | 103.2° | 140.2° |
C6 | C10 | N11 | H101 | 120.0° | 120.0° |
C6 | C10 | N11 | H102 | 120.0° | 120.0° |
C6 | C10 | N11 | C15 | 130.6° | 180.0° |
C10 | C6 | C7 | H71 | 46.7° | 32.7° |
C10 | C6 | C7 | H72 | 73.3° | 87.5° |
C6 | C10 | H101 | H102 | 119.6° | 120.1° |
C6 | C10 | N11 | H11 | 109.4° | 0.0° |
C10 | N11 | C15 | H11 | 120.0° | 180.0° |
C10 | N11 | C15 | C16 | 130.3° | 180.0° |
C10 | N11 | C15 | C17 | 48.4° | 0.3° |
N11 | C10 | H101 | H102 | 119.7° | 119.9° |
N11 | C15 | C16 | C17 | 178.7° | 179.7° |
N11 | C15 | C16 | C18 | 179.6° | 180.0° |
N11 | C15 | C17 | C19 | 179.6° | 180.0° |
C15 | N11 | C10 | H101 | 10.6° | 60.0° |
C15 | N11 | C10 | H102 | 109.4° | 60.0° |
N11 | C15 | C16 | H16 | 0.4° | 0.1° |
N11 | C15 | C17 | H17 | 0.4° | 0.0° |
C15 | C16 | C18 | H16 | 180.0° | 179.9° |
C16 | C15 | C17 | C19 | 0.9° | 0.3° |
C15 | C16 | C18 | C20 | 0.3° | 0.1° |
C16 | C15 | N11 | H11 | 109.7° | 0.0° |
C16 | C15 | C17 | H17 | 179.0° | 179.7° |
C15 | C16 | C18 | H18 | 179.7° | 179.9° |
C17 | C15 | C16 | C18 | 1.0° | 0.3° |
C15 | C17 | C19 | H17 | 180.0° | 180.0° |
C15 | C17 | C19 | C20 | 0.2° | 0.1° |
C17 | C15 | N11 | H11 | 71.6° | 179.7° |
C17 | C15 | C16 | H16 | 179.0° | 179.8° |
C15 | C17 | C19 | H19 | 179.8° | 180.0° |
C16 | C18 | C20 | H18 | 180.0° | 180.0° |
C16 | C18 | C20 | C19 | 0.4° | 0.3° |
C16 | C18 | C20 | C21 | 178.5° | 180.0° |
C17 | C19 | C20 | C18 | 0.5° | 0.4° |
C17 | C19 | C20 | H19 | 180.0° | 179.9° |
C17 | C19 | C20 | C21 | 178.6° | 179.9° |
C18 | C20 | C19 | C21 | 178.1° | 179.7° |
C18 | C20 | C21 | O22 | 13.4° | 0.0° |
C18 | C20 | C21 | O23 | 173.7° | 180.0° |
C20 | C18 | C16 | H16 | 179.7° | 179.9° |
C18 | C20 | C19 | H19 | 179.5° | 179.7° |
C19 | C20 | C21 | O22 | 164.7° | 179.7° |
C19 | C20 | C21 | O23 | 8.2° | 0.3° |
C20 | C19 | C17 | H17 | 179.8° | 179.9° |
C19 | C20 | C18 | H18 | 179.6° | 179.7° |
C20 | C21 | O22 | O23 | 172.6° | 180.0° |
C21 | C20 | C18 | H18 | 1.5° | 0.0° |
C21 | C20 | C19 | H19 | 1.5° | 0.1° |
C20 | C21 | O23 | H23 | 172.3° | 180.0° |
O22 | C21 | O23 | H23 | 0.0° | 0.0° |
H71 | C7 | N8 | HN8 | 16.8° | 20.3° |
H72 | C7 | N8 | HN8 | 136.8° | 100.0° |
H101 | C10 | N11 | H11 | 130.6° | 120.0° |
H102 | C10 | N11 | H11 | 10.6° | 120.0° |
H16 | C16 | C18 | H18 | 0.3° | 0.1° |
H17 | C17 | C19 | H19 | 0.2° | 0.0° |