RPB
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O1 | C7 | doub | 1.22Å | 1.24Å | |
| C7 | N1 | sing | 1.35Å | 1.39Å | |
| C7 | C4 | sing | 1.46Å | 1.41Å | |
| N1 | C8 | sing | 1.44Å | 1.47Å | |
| C8 | C9 | sing | 1.51Å | 1.53Å | |
| C9 | C10 | sing | 1.49Å | 1.41Å | |
| C10 | C5 | sing | 1.42Å | 1.35Å | Aromatic |
| C10 | C11 | doub | 1.36Å | 1.36Å | Aromatic |
| C5 | C4 | sing | 1.41Å | 1.35Å | Aromatic |
| C5 | C6 | doub | 1.40Å | 1.35Å | Aromatic |
| C4 | C3 | doub | 1.40Å | 1.40Å | Aromatic |
| C3 | C2 | sing | 1.38Å | 1.40Å | Aromatic |
| C2 | F1 | sing | 1.35Å | 1.38Å | |
| C2 | C1 | doub | 1.38Å | 1.39Å | Aromatic |
| C1 | C6 | sing | 1.38Å | 1.33Å | Aromatic |
| C6 | N2 | sing | 1.38Å | 1.32Å | Aromatic |
| N2 | C11 | sing | 1.38Å | 1.33Å | Aromatic |
| C11 | C12 | sing | 1.48Å | 1.36Å | |
| C12 | C14 | sing | 1.40Å | 1.40Å | Aromatic |
| C12 | C13 | doub | 1.40Å | 1.40Å | Aromatic |
| C14 | C15 | doub | 1.38Å | 1.40Å | Aromatic |
| C15 | C16 | sing | 1.38Å | 1.39Å | Aromatic |
| C13 | C17 | sing | 1.38Å | 1.39Å | Aromatic |
| C17 | C16 | doub | 1.38Å | 1.39Å | Aromatic |
| C16 | C18 | sing | 1.51Å | 1.38Å | |
| C18 | N3 | sing | 1.47Å | 1.47Å | |
| N3 | C19 | sing | 1.47Å | 1.48Å | |
| N1 | H1 | sing | 0.97Å | 1.00Å | |
| C8 | H81C | sing | 1.09Å | 1.10Å | |
| C8 | H82C | sing | 1.09Å | 1.10Å | |
| C9 | H91C | sing | 1.09Å | 1.10Å | |
| C9 | H92C | sing | 1.09Å | 1.10Å | |
| C3 | H3 | sing | 1.08Å | 1.08Å | |
| C1 | HA | sing | 1.08Å | 1.08Å | |
| N2 | H2 | sing | 0.97Å | 1.00Å | |
| C14 | H14 | sing | 1.08Å | 1.08Å | |
| C13 | H13 | sing | 1.08Å | 1.08Å | |
| C15 | H15 | sing | 1.08Å | 1.08Å | |
| C17 | H17 | sing | 1.08Å | 1.08Å | |
| C18 | H181 | sing | 1.09Å | 1.10Å | |
| C18 | H182 | sing | 1.09Å | 1.10Å | |
| N3 | HB | sing | 1.01Å | 1.00Å | |
| C19 | H191 | sing | 1.09Å | 1.10Å | |
| C19 | H192 | sing | 1.09Å | 1.10Å | |
| C19 | H193 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O1 | C7 | N1 | 115.3° | 117.1° |
| O1 | C7 | C4 | 120.5° | 117.1° |
| N1 | C7 | C4 | 124.1° | 125.9° |
| C7 | N1 | C8 | 125.9° | 122.6° |
| C7 | N1 | H1 | 117.0° | 118.7° |
| C7 | C4 | C5 | 127.8° | 122.1° |
| C7 | C4 | C3 | 113.1° | 119.6° |
| N1 | C8 | C9 | 111.7° | 113.7° |
| C8 | N1 | H1 | 117.1° | 118.7° |
| N1 | C8 | H81C | 108.9° | 108.6° |
| N1 | C8 | H82C | 108.9° | 108.7° |
| C8 | C9 | C10 | 112.1° | 112.4° |
| C9 | C8 | H81C | 108.9° | 108.6° |
| C9 | C8 | H82C | 108.9° | 108.7° |
| C8 | C9 | H91C | 108.8° | 108.9° |
| C8 | C9 | H92C | 108.8° | 108.8° |
| C9 | C10 | C5 | 128.6° | 123.9° |
| C9 | C10 | C11 | 124.6° | 128.4° |
| C10 | C9 | H91C | 108.8° | 108.9° |
| C10 | C9 | H92C | 108.8° | 108.9° |
| C5 | C10 | C11 | 106.8° | 107.7° |
| C10 | C5 | C4 | 130.7° | 133.2° |
| C10 | C5 | C6 | 108.1° | 106.6° |
| C10 | C11 | N2 | 108.3° | 109.3° |
| C10 | C11 | C12 | 130.8° | 125.3° |
| C4 | C5 | C6 | 121.2° | 120.2° |
| C5 | C4 | C3 | 119.1° | 118.3° |
| C5 | C6 | C1 | 121.8° | 119.8° |
| C5 | C6 | N2 | 108.3° | 107.3° |
| C4 | C3 | C2 | 119.1° | 120.4° |
| C4 | C3 | H3 | 120.4° | 119.7° |
| C3 | C2 | F1 | 121.5° | 119.5° |
| C3 | C2 | C1 | 118.8° | 121.0° |
| C2 | C3 | H3 | 120.5° | 119.8° |
| F1 | C2 | C1 | 119.7° | 119.5° |
| C2 | C1 | C6 | 120.0° | 119.9° |
| C2 | C1 | HA | 120.0° | 120.0° |
| C1 | C6 | N2 | 129.9° | 133.0° |
| C6 | C1 | HA | 120.0° | 120.2° |
| C6 | N2 | C11 | 108.5° | 108.7° |
| C6 | N2 | H2 | 125.7° | 125.6° |
| N2 | C11 | C12 | 120.9° | 125.4° |
| C11 | N2 | H2 | 125.8° | 125.6° |
| C11 | C12 | C14 | 124.1° | 120.1° |
| C11 | C12 | C13 | 118.5° | 120.2° |
| C14 | C12 | C13 | 117.4° | 119.7° |
| C12 | C14 | C15 | 121.2° | 119.9° |
| C12 | C14 | H14 | 119.4° | 120.0° |
| C12 | C13 | C17 | 121.7° | 119.9° |
| C12 | C13 | H13 | 119.1° | 120.1° |
| C14 | C15 | C16 | 120.6° | 120.1° |
| C15 | C14 | H14 | 119.4° | 120.1° |
| C14 | C15 | H15 | 119.7° | 119.9° |
| C15 | C16 | C17 | 118.6° | 120.3° |
| C15 | C16 | C18 | 120.5° | 119.8° |
| C16 | C15 | H15 | 119.7° | 119.9° |
| C13 | C17 | C16 | 120.5° | 120.1° |
| C17 | C13 | H13 | 119.2° | 120.1° |
| C13 | C17 | H17 | 119.8° | 120.0° |
| C17 | C16 | C18 | 120.9° | 119.8° |
| C16 | C17 | H17 | 119.8° | 119.9° |
| C16 | C18 | N3 | 112.9° | 109.5° |
| C16 | C18 | H181 | 108.6° | 109.5° |
| C16 | C18 | H182 | 108.6° | 109.5° |
| C18 | N3 | C19 | 111.8° | 111.0° |
| N3 | C18 | H181 | 108.6° | 109.4° |
| N3 | C18 | H182 | 108.6° | 109.5° |
| C18 | N3 | HB | 108.9° | 111.0° |
| C19 | N3 | HB | 108.9° | 111.0° |
| N3 | C19 | H191 | 109.5° | 109.4° |
| N3 | C19 | H192 | 109.5° | 109.5° |
| N3 | C19 | H193 | 109.5° | 109.4° |
| H81C | C8 | H82C | 109.5° | 108.4° |
| H91C | C9 | H92C | 109.4° | 108.8° |
| H181 | C18 | H182 | 109.5° | 109.5° |
| H191 | C19 | H192 | 109.4° | 109.4° |
| H191 | C19 | H193 | 109.5° | 109.5° |
| H192 | C19 | H193 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O1 | C7 | N1 | C4 | 177.0° | 179.7° |
| O1 | C7 | N1 | C8 | 180.0° | 177.2° |
| O1 | C7 | C4 | C5 | 155.7° | 147.3° |
| O1 | C7 | C4 | C3 | 24.2° | 32.0° |
| O1 | C7 | N1 | H1 | 0.0° | 2.8° |
| C7 | N1 | C8 | H1 | 180.0° | 179.9° |
| C7 | N1 | C8 | C9 | 56.2° | 67.9° |
| N1 | C7 | C4 | C5 | 21.2° | 32.4° |
| N1 | C7 | C4 | C3 | 159.0° | 148.3° |
| C7 | N1 | C8 | H81C | 64.1° | 53.1° |
| C7 | N1 | C8 | H82C | 176.5° | 170.9° |
| C4 | C7 | N1 | C8 | 3.0° | 3.1° |
| C7 | C4 | C5 | C10 | 0.7° | 10.0° |
| C7 | C4 | C5 | C3 | 179.8° | 179.4° |
| C7 | C4 | C5 | C6 | 179.7° | 171.3° |
| C7 | C4 | C3 | C2 | 179.9° | 174.7° |
| C4 | C7 | N1 | H1 | 177.0° | 177.0° |
| C7 | C4 | C3 | H3 | 0.1° | 5.3° |
| N1 | C8 | C9 | H81C | 120.3° | 121.1° |
| N1 | C8 | C9 | H82C | 120.3° | 121.2° |
| N1 | C8 | C9 | C10 | 74.4° | 77.4° |
| N1 | C8 | H81C | H82C | 119.0° | 118.0° |
| N1 | C8 | C9 | H91C | 165.2° | 161.8° |
| N1 | C8 | C9 | H92C | 46.0° | 43.3° |
| C8 | C9 | C10 | H91C | 120.4° | 120.8° |
| C8 | C9 | C10 | H92C | 120.4° | 120.7° |
| C8 | C9 | C10 | C5 | 41.9° | 30.0° |
| C8 | C9 | C10 | C11 | 138.5° | 150.4° |
| C9 | C8 | N1 | H1 | 123.8° | 112.1° |
| C9 | C8 | H81C | H82C | 119.0° | 117.9° |
| C8 | C9 | H91C | H92C | 118.8° | 118.5° |
| C9 | C10 | C5 | C11 | 179.6° | 179.7° |
| C9 | C10 | C5 | C4 | 0.2° | 4.8° |
| C9 | C10 | C5 | C6 | 179.8° | 173.9° |
| C9 | C10 | C11 | N2 | 179.9° | 177.1° |
| C9 | C10 | C11 | C12 | 0.9° | 2.9° |
| C10 | C9 | C8 | H81C | 45.9° | 43.7° |
| C10 | C9 | C8 | H82C | 165.3° | 161.4° |
| C10 | C9 | H91C | H92C | 118.8° | 118.6° |
| C10 | C5 | C4 | C6 | 179.5° | 178.6° |
| C10 | C5 | C4 | C3 | 179.4° | 170.6° |
| C10 | C5 | C6 | C1 | 179.7° | 173.1° |
| C10 | C5 | C6 | N2 | 0.4° | 7.0° |
| C5 | C10 | C11 | N2 | 0.5° | 3.2° |
| C5 | C10 | C11 | C12 | 179.4° | 176.8° |
| C5 | C10 | C9 | H91C | 162.3° | 150.8° |
| C5 | C10 | C9 | H92C | 78.5° | 90.7° |
| C11 | C10 | C5 | C4 | 179.9° | 174.9° |
| C11 | C10 | C5 | C6 | 0.5° | 6.4° |
| C10 | C11 | N2 | C6 | 0.3° | 1.2° |
| C10 | C11 | N2 | C12 | 179.1° | 180.0° |
| C10 | C11 | C12 | C14 | 39.2° | 135.0° |
| C10 | C11 | C12 | C13 | 141.9° | 45.3° |
| C11 | C10 | C9 | H91C | 18.1° | 29.6° |
| C11 | C10 | C9 | H92C | 101.1° | 89.0° |
| C10 | C11 | N2 | H2 | 179.8° | 178.8° |
| C5 | C4 | C3 | C2 | 0.1° | 4.7° |
| C4 | C5 | C6 | C1 | 0.0° | 5.9° |
| C4 | C5 | C6 | N2 | 180.0° | 174.0° |
| C5 | C4 | C3 | H3 | 179.9° | 175.4° |
| C6 | C5 | C4 | C3 | 0.1° | 8.0° |
| C5 | C6 | C1 | C2 | 0.3° | 0.3° |
| C5 | C6 | C1 | N2 | 179.9° | 179.9° |
| C5 | C6 | N2 | C11 | 0.1° | 5.2° |
| C5 | C6 | C1 | HA | 179.6° | 179.2° |
| C5 | C6 | N2 | H2 | 179.9° | 174.8° |
| C4 | C3 | C2 | H3 | 180.0° | 179.9° |
| C4 | C3 | C2 | F1 | 179.8° | 179.2° |
| C4 | C3 | C2 | C1 | 0.4° | 0.8° |
| C3 | C2 | F1 | C1 | 179.4° | 180.0° |
| C3 | C2 | C1 | C6 | 0.5° | 3.1° |
| C3 | C2 | C1 | HA | 179.5° | 177.4° |
| F1 | C2 | C1 | C6 | 179.9° | 176.9° |
| F1 | C2 | C3 | H3 | 0.2° | 0.9° |
| F1 | C2 | C1 | HA | 0.0° | 2.7° |
| C2 | C1 | C6 | HA | 180.0° | 179.6° |
| C2 | C1 | C6 | N2 | 179.7° | 179.6° |
| C1 | C2 | C3 | H3 | 179.6° | 179.1° |
| C1 | C6 | N2 | C11 | 180.0° | 174.9° |
| C1 | C6 | N2 | H2 | 0.0° | 5.1° |
| C6 | N2 | C11 | H2 | 180.0° | 180.0° |
| C6 | N2 | C11 | C12 | 179.3° | 178.7° |
| N2 | C6 | C1 | HA | 0.3° | 0.9° |
| N2 | C11 | C12 | C14 | 141.9° | 45.0° |
| N2 | C11 | C12 | C13 | 37.0° | 134.6° |
| C11 | C12 | C14 | C13 | 178.9° | 179.6° |
| C11 | C12 | C14 | C15 | 179.9° | 180.0° |
| C11 | C12 | C13 | C17 | 179.5° | 180.0° |
| C12 | C11 | N2 | H2 | 0.7° | 1.3° |
| C11 | C12 | C14 | H14 | 0.1° | 0.1° |
| C11 | C12 | C13 | H13 | 0.4° | 0.0° |
| C12 | C14 | C15 | H14 | 180.0° | 179.9° |
| C12 | C14 | C15 | C16 | 0.1° | 0.1° |
| C14 | C12 | C13 | C17 | 0.6° | 0.4° |
| C14 | C12 | C13 | H13 | 179.4° | 179.7° |
| C12 | C14 | C15 | H15 | 180.0° | 179.9° |
| C13 | C12 | C14 | C15 | 0.9° | 0.4° |
| C12 | C13 | C17 | H13 | 180.0° | 180.0° |
| C12 | C13 | C17 | C16 | 0.7° | 0.1° |
| C13 | C12 | C14 | H14 | 179.1° | 179.7° |
| C12 | C13 | C17 | H17 | 179.3° | 180.0° |
| C14 | C15 | C16 | H15 | 180.0° | 180.0° |
| C14 | C15 | C16 | C17 | 1.2° | 0.2° |
| C14 | C15 | C16 | C18 | 178.7° | 180.0° |
| C15 | C16 | C17 | C13 | 1.5° | 0.2° |
| C15 | C16 | C17 | C18 | 177.6° | 179.8° |
| C15 | C16 | C18 | N3 | 92.7° | 90.0° |
| C16 | C15 | C14 | H14 | 179.9° | 180.0° |
| C15 | C16 | C17 | H17 | 178.5° | 179.7° |
| C15 | C16 | C18 | H181 | 27.8° | 150.0° |
| C15 | C16 | C18 | H182 | 146.8° | 30.0° |
| C13 | C17 | C16 | H17 | 180.0° | 179.9° |
| C13 | C17 | C16 | C18 | 179.1° | 180.0° |
| C17 | C16 | C18 | N3 | 89.8° | 89.7° |
| C16 | C17 | C13 | H13 | 179.3° | 180.0° |
| C17 | C16 | C15 | H15 | 178.8° | 179.8° |
| C17 | C16 | C18 | H181 | 149.7° | 30.2° |
| C17 | C16 | C18 | H182 | 30.8° | 150.2° |
| C16 | C18 | N3 | H181 | 120.5° | 120.0° |
| C16 | C18 | N3 | H182 | 120.5° | 120.0° |
| C16 | C18 | N3 | C19 | 59.9° | 180.0° |
| C18 | C16 | C15 | H15 | 1.2° | 0.0° |
| C18 | C16 | C17 | H17 | 0.9° | 0.1° |
| C16 | C18 | H181 | H182 | 118.5° | 120.0° |
| C16 | C18 | N3 | HB | 60.5° | 56.1° |
| C18 | N3 | C19 | HB | 120.4° | 123.9° |
| N3 | C18 | H181 | H182 | 118.4° | 120.0° |
| C18 | N3 | C19 | H191 | 180.0° | 180.0° |
| C18 | N3 | C19 | H192 | 60.0° | 60.1° |
| C18 | N3 | C19 | H193 | 60.0° | 60.0° |
| C19 | N3 | C18 | H181 | 179.6° | 60.0° |
| C19 | N3 | C18 | H182 | 60.6° | 60.0° |
| N3 | C19 | H191 | H192 | 120.0° | 119.9° |
| N3 | C19 | H191 | H193 | 120.0° | 120.0° |
| N3 | C19 | H192 | H193 | 120.0° | 120.0° |
| H1 | N1 | C8 | H81C | 115.9° | 126.8° |
| H1 | N1 | C8 | H82C | 3.4° | 9.0° |
| H81C | C8 | C9 | H91C | 74.5° | 77.1° |
| H81C | C8 | C9 | H92C | 166.4° | 164.3° |
| H82C | C8 | C9 | H91C | 44.9° | 40.6° |
| H82C | C8 | C9 | H92C | 74.3° | 77.9° |
| H14 | C14 | C15 | H15 | 0.1° | 0.0° |
| H13 | C13 | C17 | H17 | 0.7° | 0.1° |
| H181 | C18 | N3 | HB | 60.0° | 176.0° |
| H182 | C18 | N3 | HB | 179.0° | 64.0° |
| HB | N3 | C19 | H191 | 59.7° | 56.1° |
| HB | N3 | C19 | H192 | 179.6° | 176.0° |
| HB | N3 | C19 | H193 | 60.4° | 63.9° |
| H191 | C19 | H192 | H193 | 120.0° | 120.1° |
