03O
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N1 | C2 | doub | 1.32Å | 1.38Å | |
| N1 | C8A | sing | 1.34Å | 1.40Å | |
| C2 | NA2 | sing | 1.37Å | 1.39Å | |
| C2 | N3 | sing | 1.36Å | 1.39Å | |
| NA2 | HN21 | sing | 0.97Å | 1.00Å | |
| NA2 | HN22 | sing | 0.97Å | 1.00Å | |
| N3 | C4 | sing | 1.35Å | 1.44Å | |
| N3 | HN3 | sing | 0.97Å | 1.00Å | |
| C4 | O4 | doub | 1.22Å | 1.23Å | |
| C4 | C4A | sing | 1.40Å | 1.51Å | |
| C4A | N5 | sing | 1.41Å | 1.45Å | |
| C4A | C8A | doub | 1.39Å | 1.39Å | |
| N5 | C6 | sing | 1.47Å | 1.38Å | |
| N5 | C11 | sing | 1.46Å | 1.47Å | |
| C6 | C7 | sing | 1.54Å | 1.50Å | |
| C6 | C9 | sing | 1.53Å | 1.55Å | |
| C6 | H6 | sing | 1.09Å | 1.10Å | |
| C7 | N8 | sing | 1.47Å | 1.46Å | |
| C7 | H71 | sing | 1.09Å | 1.10Å | |
| C7 | H72 | sing | 1.09Å | 1.10Å | |
| N8 | C8A | sing | 1.39Å | 1.39Å | |
| N8 | HN8 | sing | 0.97Å | 1.00Å | |
| C9 | N10 | sing | 1.46Å | 1.52Å | |
| C9 | H91 | sing | 1.09Å | 1.10Å | |
| C9 | H92 | sing | 1.09Å | 1.10Å | |
| N10 | C15 | sing | 1.39Å | 1.46Å | |
| N10 | HN1 | sing | 0.97Å | 1.00Å | |
| C11 | H111 | sing | 1.09Å | 1.10Å | |
| C11 | H112 | sing | 1.09Å | 1.10Å | |
| C11 | H113 | sing | 1.09Å | 1.10Å | |
| C12 | C13 | doub | 1.40Å | 1.40Å | Aromatic |
| C12 | C17 | sing | 1.40Å | 1.43Å | Aromatic |
| C12 | C | sing | 1.47Å | 1.53Å | |
| C13 | C14 | sing | 1.37Å | 1.38Å | Aromatic |
| C13 | H13 | sing | 1.08Å | 1.08Å | |
| C14 | C15 | doub | 1.39Å | 1.42Å | Aromatic |
| C14 | H14 | sing | 1.08Å | 1.08Å | |
| C15 | C16 | sing | 1.39Å | 1.42Å | Aromatic |
| C16 | C17 | doub | 1.37Å | 1.36Å | Aromatic |
| C16 | H16 | sing | 1.08Å | 1.08Å | |
| C17 | H17 | sing | 1.08Å | 1.08Å | |
| C | O | doub | 1.21Å | 1.25Å | |
| C | OXT | sing | 1.35Å | 62.29Å | |
| OXT | HXT | sing | 0.97Å | 0.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | N1 | C8A | 121.1° | 121.0° |
| N1 | C2 | NA2 | 121.9° | 119.2° |
| N1 | C2 | N3 | 122.1° | 121.6° |
| N1 | C8A | C4A | 119.8° | 119.6° |
| N1 | C8A | N8 | 120.0° | 120.5° |
| NA2 | C2 | N3 | 116.0° | 119.2° |
| C2 | NA2 | HN21 | 120.0° | 119.9° |
| C2 | NA2 | HN22 | 120.0° | 120.0° |
| C2 | N3 | C4 | 120.6° | 120.2° |
| C2 | N3 | HN3 | 119.7° | 119.9° |
| HN21 | NA2 | HN22 | 120.0° | 120.0° |
| C4 | N3 | HN3 | 119.7° | 119.9° |
| N3 | C4 | O4 | 124.9° | 120.7° |
| N3 | C4 | C4A | 115.5° | 118.5° |
| O4 | C4 | C4A | 119.6° | 120.8° |
| C4 | C4A | N5 | 121.9° | 120.8° |
| C4 | C4A | C8A | 120.9° | 119.1° |
| N5 | C4A | C8A | 117.2° | 120.1° |
| C4A | N5 | C6 | 118.9° | 118.5° |
| C4A | N5 | C11 | 121.0° | 120.8° |
| C4A | C8A | N8 | 120.2° | 119.9° |
| C6 | N5 | C11 | 114.0° | 120.8° |
| N5 | C6 | C7 | 111.2° | 108.0° |
| N5 | C6 | C9 | 114.3° | 109.7° |
| N5 | C6 | H6 | 105.6° | 109.7° |
| N5 | C11 | H111 | 109.5° | 109.4° |
| N5 | C11 | H112 | 109.4° | 109.5° |
| N5 | C11 | H113 | 109.5° | 109.5° |
| C7 | C6 | C9 | 111.7° | 109.8° |
| C7 | C6 | H6 | 108.6° | 109.7° |
| C6 | C7 | N8 | 113.7° | 108.3° |
| C6 | C7 | H71 | 108.1° | 109.7° |
| C6 | C7 | H72 | 108.1° | 109.6° |
| C9 | C6 | H6 | 105.0° | 109.8° |
| C6 | C9 | N10 | 103.6° | 109.5° |
| C6 | C9 | H91 | 111.5° | 109.4° |
| C6 | C9 | H92 | 111.5° | 109.5° |
| N8 | C7 | H71 | 108.1° | 109.7° |
| N8 | C7 | H72 | 108.1° | 109.7° |
| C7 | N8 | C8A | 121.1° | 119.1° |
| C7 | N8 | HN8 | 105.8° | 120.5° |
| H71 | C7 | H72 | 110.8° | 109.7° |
| C8A | N8 | HN8 | 105.8° | 120.5° |
| N10 | C9 | H91 | 111.5° | 109.5° |
| N10 | C9 | H92 | 111.4° | 109.5° |
| C9 | N10 | C15 | 119.7° | 120.0° |
| C9 | N10 | HN1 | 106.2° | 120.0° |
| H91 | C9 | H92 | 107.4° | 109.5° |
| C15 | N10 | HN1 | 106.2° | 120.0° |
| N10 | C15 | C14 | 120.1° | 119.9° |
| N10 | C15 | C16 | 121.5° | 120.0° |
| H111 | C11 | H112 | 109.5° | 109.5° |
| H111 | C11 | H113 | 109.5° | 109.5° |
| H112 | C11 | H113 | 109.4° | 109.4° |
| C13 | C12 | C17 | 117.5° | 119.8° |
| C13 | C12 | C | 122.1° | 120.0° |
| C12 | C13 | C14 | 122.0° | 119.9° |
| C12 | C13 | H13 | 119.0° | 120.0° |
| C17 | C12 | C | 120.4° | 120.1° |
| C12 | C17 | C16 | 121.2° | 119.9° |
| C12 | C17 | H17 | 119.4° | 120.0° |
| C12 | C | O | 117.4° | 120.0° |
| C12 | C | OXT | 47.5° | 120.0° |
| C14 | C13 | H13 | 119.0° | 120.0° |
| C13 | C14 | C15 | 120.2° | 120.1° |
| C13 | C14 | H14 | 119.9° | 120.0° |
| C15 | C14 | H14 | 119.9° | 119.9° |
| C14 | C15 | C16 | 118.2° | 120.1° |
| C15 | C16 | C17 | 120.8° | 120.1° |
| C15 | C16 | H16 | 119.6° | 120.0° |
| C17 | C16 | H16 | 119.7° | 119.9° |
| C16 | C17 | H17 | 119.4° | 120.1° |
| O | C | OXT | 133.1° | 120.0° |
| C | OXT | HXT | 90.0° | 117.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N1 | C2 | NA2 | N3 | 178.9° | 179.9° |
| N1 | C2 | NA2 | HN21 | 0.0° | 0.0° |
| N1 | C2 | NA2 | HN22 | 180.0° | 180.0° |
| N1 | C2 | N3 | C4 | 0.2° | 0.2° |
| N1 | C2 | N3 | HN3 | 179.8° | 179.9° |
| C2 | N1 | C8A | C4A | 1.0° | 0.2° |
| C2 | N1 | C8A | N8 | 179.1° | 179.8° |
| C8A | N1 | C2 | NA2 | 179.7° | 179.9° |
| C8A | N1 | C2 | N3 | 0.8° | 0.0° |
| N1 | C8A | C4A | C4 | 0.5° | 0.2° |
| N1 | C8A | C4A | N5 | 179.4° | 179.7° |
| N1 | C8A | C4A | N8 | 178.2° | 180.0° |
| N1 | C8A | N8 | C7 | 176.5° | 162.7° |
| N1 | C8A | N8 | HN8 | 63.4° | 17.2° |
| C2 | NA2 | HN21 | HN22 | 180.0° | 179.9° |
| NA2 | C2 | N3 | C4 | 179.2° | 179.9° |
| NA2 | C2 | N3 | HN3 | 0.8° | 0.0° |
| N3 | C2 | NA2 | HN21 | 179.0° | 179.9° |
| N3 | C2 | NA2 | HN22 | 1.1° | 0.1° |
| C2 | N3 | C4 | HN3 | 180.0° | 179.9° |
| C2 | N3 | C4 | O4 | 179.8° | 179.8° |
| C2 | N3 | C4 | C4A | 0.2° | 0.2° |
| N3 | C4 | O4 | C4A | 179.9° | 180.0° |
| N3 | C4 | C4A | N5 | 178.8° | 179.9° |
| N3 | C4 | C4A | C8A | 0.1° | 0.1° |
| HN3 | N3 | C4 | O4 | 0.3° | 0.1° |
| HN3 | N3 | C4 | C4A | 179.8° | 179.9° |
| O4 | C4 | C4A | N5 | 1.3° | 0.1° |
| O4 | C4 | C4A | C8A | 179.9° | 179.9° |
| C4 | C4A | N5 | C8A | 178.9° | 180.0° |
| C4 | C4A | N5 | C6 | 151.3° | 164.1° |
| C4 | C4A | N5 | C11 | 57.8° | 16.0° |
| C4 | C4A | C8A | N8 | 178.7° | 179.7° |
| C4A | N5 | C6 | C11 | 152.8° | 179.9° |
| C4A | N5 | C6 | C7 | 49.1° | 44.1° |
| C4A | N5 | C6 | C9 | 78.4° | 75.6° |
| C4A | N5 | C6 | H6 | 166.7° | 163.7° |
| N5 | C4A | C8A | N8 | 2.4° | 0.3° |
| C4A | N5 | C11 | H111 | 180.0° | 65.3° |
| C4A | N5 | C11 | H112 | 60.0° | 174.7° |
| C4A | N5 | C11 | H113 | 60.0° | 54.7° |
| C8A | C4A | N5 | C6 | 29.8° | 15.9° |
| C8A | C4A | N5 | C11 | 121.1° | 164.0° |
| C4A | C8A | N8 | C7 | 1.6° | 17.3° |
| C4A | C8A | N8 | HN8 | 118.4° | 162.8° |
| N5 | C6 | C7 | C9 | 129.0° | 119.7° |
| N5 | C6 | C7 | H6 | 115.7° | 119.6° |
| N5 | C6 | C9 | H6 | 115.2° | 120.7° |
| N5 | C6 | C7 | N8 | 42.2° | 56.4° |
| N5 | C6 | C7 | H71 | 77.8° | 63.4° |
| N5 | C6 | C7 | H72 | 162.2° | 176.1° |
| N5 | C6 | C9 | N10 | 52.8° | 55.0° |
| N5 | C6 | C9 | H91 | 67.2° | 65.1° |
| N5 | C6 | C9 | H92 | 172.8° | 175.0° |
| C6 | N5 | C11 | H111 | 27.8° | 114.7° |
| C6 | N5 | C11 | H112 | 92.2° | 5.2° |
| C6 | N5 | C11 | H113 | 147.8° | 125.2° |
| C11 | N5 | C6 | C7 | 103.7° | 135.9° |
| C11 | N5 | C6 | C9 | 128.8° | 104.4° |
| C11 | N5 | C6 | H6 | 13.8° | 16.3° |
| N5 | C11 | H111 | H112 | 120.0° | 120.0° |
| N5 | C11 | H111 | H113 | 120.0° | 120.1° |
| N5 | C11 | H112 | H113 | 120.0° | 120.1° |
| C7 | C6 | C9 | H6 | 117.5° | 120.7° |
| C6 | C7 | N8 | H71 | 120.0° | 119.7° |
| C6 | C7 | N8 | H72 | 120.0° | 119.7° |
| C6 | C7 | H71 | H72 | 118.2° | 120.5° |
| C6 | C7 | N8 | C8A | 18.4° | 45.7° |
| C6 | C7 | N8 | HN8 | 138.4° | 134.3° |
| C7 | C6 | C9 | N10 | 179.9° | 173.6° |
| C7 | C6 | C9 | H91 | 60.1° | 53.5° |
| C7 | C6 | C9 | H92 | 59.9° | 66.4° |
| C9 | C6 | C7 | N8 | 86.8° | 63.3° |
| C9 | C6 | C7 | H71 | 153.2° | 177.0° |
| C9 | C6 | C7 | H72 | 33.2° | 56.4° |
| C6 | C9 | N10 | H91 | 120.0° | 120.0° |
| C6 | C9 | N10 | H92 | 120.0° | 120.0° |
| C6 | C9 | H91 | H92 | 122.4° | 119.9° |
| C6 | C9 | N10 | C15 | 134.6° | 180.0° |
| C6 | C9 | N10 | HN1 | 105.3° | 0.0° |
| H6 | C6 | C7 | N8 | 157.9° | 176.0° |
| H6 | C6 | C7 | H71 | 37.9° | 56.2° |
| H6 | C6 | C7 | H72 | 82.1° | 64.3° |
| H6 | C6 | C9 | N10 | 62.4° | 65.7° |
| H6 | C6 | C9 | H91 | 177.5° | 174.3° |
| H6 | C6 | C9 | H92 | 57.5° | 54.3° |
| N8 | C7 | H71 | H72 | 118.3° | 120.6° |
| C7 | N8 | C8A | HN8 | 120.0° | 179.9° |
| H71 | C7 | N8 | C8A | 101.6° | 74.0° |
| H71 | C7 | N8 | HN8 | 18.4° | 105.9° |
| H72 | C7 | N8 | C8A | 138.4° | 165.4° |
| H72 | C7 | N8 | HN8 | 101.6° | 14.7° |
| N10 | C9 | H91 | H92 | 122.3° | 120.0° |
| C9 | N10 | C15 | HN1 | 120.0° | 180.0° |
| C9 | N10 | C15 | C14 | 6.1° | 180.0° |
| C9 | N10 | C15 | C16 | 169.3° | 0.0° |
| H91 | C9 | N10 | C15 | 14.6° | 60.0° |
| H91 | C9 | N10 | HN1 | 134.6° | 120.0° |
| H92 | C9 | N10 | C15 | 105.3° | 60.0° |
| H92 | C9 | N10 | HN1 | 14.7° | 120.0° |
| N10 | C15 | C14 | C13 | 177.5° | 180.0° |
| N10 | C15 | C14 | C16 | 175.5° | 180.0° |
| N10 | C15 | C14 | H14 | 2.5° | 0.0° |
| N10 | C15 | C16 | C17 | 178.9° | 180.0° |
| N10 | C15 | C16 | H16 | 1.1° | 0.0° |
| HN1 | N10 | C15 | C14 | 126.1° | 0.0° |
| HN1 | N10 | C15 | C16 | 49.3° | 180.0° |
| H111 | C11 | H112 | H113 | 120.0° | 120.0° |
| C13 | C12 | C17 | C | 179.7° | 179.8° |
| C12 | C13 | C14 | H13 | 180.0° | 180.0° |
| C12 | C13 | C14 | C15 | 0.4° | 0.0° |
| C12 | C13 | C14 | H14 | 179.6° | 180.0° |
| C13 | C12 | C17 | C16 | 1.6° | 0.0° |
| C13 | C12 | C17 | H17 | 178.4° | 180.0° |
| C13 | C12 | C | O | 0.0° | 0.1° |
| C13 | C12 | C | OXT | 124.7° | 180.0° |
| C17 | C12 | C13 | C14 | 0.1° | 0.0° |
| C17 | C12 | C13 | H13 | 179.9° | 180.0° |
| C12 | C17 | C16 | C15 | 3.4° | 0.0° |
| C12 | C17 | C16 | H17 | 180.0° | 180.0° |
| C12 | C17 | C16 | H16 | 176.6° | 180.0° |
| C17 | C12 | C | O | 179.7° | 179.7° |
| C17 | C12 | C | OXT | 55.0° | 0.3° |
| C | C12 | C13 | C14 | 179.6° | 179.7° |
| C | C12 | C13 | H13 | 0.4° | 0.3° |
| C | C12 | C17 | C16 | 178.1° | 179.7° |
| C | C12 | C17 | H17 | 1.9° | 0.3° |
| C12 | C | O | OXT | 56.1° | 180.0° |
| C12 | C | OXT | HXT | 90.0° | 180.0° |
| C13 | C14 | C15 | H14 | 180.0° | 180.0° |
| C13 | C14 | C15 | C16 | 2.0° | 0.0° |
| H13 | C13 | C14 | C15 | 179.6° | 180.0° |
| H13 | C13 | C14 | H14 | 0.4° | 0.0° |
| C14 | C15 | C16 | C17 | 3.5° | 0.0° |
| C14 | C15 | C16 | H16 | 176.5° | 180.0° |
| H14 | C14 | C15 | C16 | 178.0° | 180.0° |
| C15 | C16 | C17 | H16 | 180.0° | 179.9° |
| C15 | C16 | C17 | H17 | 176.6° | 180.0° |
| H16 | C16 | C17 | H17 | 3.4° | 0.1° |
| O | C | OXT | HXT | 90.0° | 0.0° |
