PJJ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N | C1 | sing | 1.47Å | 1.41Å | |
| C1 | C2 | sing | 1.53Å | 1.55Å | |
| C1 | C3 | sing | 1.53Å | 1.57Å | |
| C2 | O1 | sing | 1.43Å | 1.42Å | |
| C2 | C10 | sing | 1.53Å | 1.51Å | |
| C3 | C4 | sing | 1.51Å | 1.53Å | |
| C4 | C5 | doub | 1.38Å | 1.42Å | Aromatic |
| C4 | C6 | sing | 1.38Å | 1.40Å | Aromatic |
| C5 | C7 | sing | 1.38Å | 1.41Å | Aromatic |
| C6 | C8 | doub | 1.38Å | 1.42Å | Aromatic |
| C7 | C9 | doub | 1.38Å | 1.41Å | Aromatic |
| C8 | C9 | sing | 1.38Å | 1.39Å | Aromatic |
| C10 | CA | sing | 1.53Å | 1.51Å | |
| CA | C | sing | 1.51Å | 1.51Å | |
| CA | C13 | sing | 1.53Å | 1.58Å | |
| C | O | doub | 1.21Å | 1.24Å | |
| C | OXT | sing | 1.34Å | 1.43Å | |
| C13 | C14 | sing | 1.51Å | 1.43Å | |
| C14 | C15 | doub | 1.38Å | 1.42Å | Aromatic |
| C14 | C16 | sing | 1.38Å | 1.41Å | Aromatic |
| C15 | C17 | sing | 1.38Å | 1.41Å | Aromatic |
| C16 | C18 | doub | 1.38Å | 1.41Å | Aromatic |
| C17 | C19 | doub | 1.38Å | 1.40Å | Aromatic |
| C18 | C19 | sing | 1.38Å | 1.42Å | Aromatic |
| N | H | sing | 1.01Å | 1.00Å | |
| N | H2 | sing | 1.01Å | 1.00Å | |
| C1 | H3 | sing | 1.09Å | 1.10Å | |
| C2 | H4 | sing | 1.09Å | 1.10Å | |
| O1 | H5 | sing | 0.97Å | 0.95Å | |
| C3 | H6 | sing | 1.09Å | 1.10Å | |
| C3 | H7 | sing | 1.09Å | 1.10Å | |
| C5 | H8 | sing | 1.08Å | 1.08Å | |
| C6 | H9 | sing | 1.08Å | 1.08Å | |
| C7 | H10 | sing | 1.08Å | 1.08Å | |
| C8 | H11 | sing | 1.08Å | 1.08Å | |
| C9 | H12 | sing | 1.08Å | 1.08Å | |
| C10 | H13 | sing | 1.09Å | 1.10Å | |
| C10 | H14 | sing | 1.09Å | 1.10Å | |
| CA | HA | sing | 1.09Å | 1.10Å | |
| C13 | H16 | sing | 1.09Å | 1.10Å | |
| C13 | H17 | sing | 1.09Å | 1.10Å | |
| C15 | H18 | sing | 1.08Å | 1.08Å | |
| C16 | H19 | sing | 1.08Å | 1.08Å | |
| C17 | H20 | sing | 1.08Å | 1.08Å | |
| C18 | H21 | sing | 1.08Å | 1.08Å | |
| C19 | H22 | sing | 1.08Å | 1.08Å | |
| OXT | HXT | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N | C1 | C2 | 113.6° | 109.5° |
| N | C1 | C3 | 108.8° | 109.5° |
| C1 | N | H | 109.5° | 111.0° |
| C1 | N | H2 | 109.5° | 111.0° |
| N | C1 | H3 | 106.0° | 109.5° |
| C2 | C1 | C3 | 105.7° | 109.5° |
| C1 | C2 | O1 | 107.5° | 109.5° |
| C1 | C2 | C10 | 110.7° | 109.5° |
| C2 | C1 | H3 | 109.0° | 109.4° |
| C1 | C2 | H4 | 110.7° | 109.5° |
| C1 | C3 | C4 | 113.0° | 109.5° |
| C3 | C1 | H3 | 113.9° | 109.5° |
| C1 | C3 | H6 | 108.3° | 109.5° |
| C1 | C3 | H7 | 108.3° | 109.5° |
| O1 | C2 | C10 | 111.7° | 109.4° |
| O1 | C2 | H4 | 109.8° | 109.4° |
| C2 | O1 | H5 | 109.5° | 114.0° |
| C2 | C10 | CA | 122.7° | 109.5° |
| C10 | C2 | H4 | 106.5° | 109.5° |
| C2 | C10 | H13 | 105.3° | 109.5° |
| C2 | C10 | H14 | 105.3° | 109.5° |
| C3 | C4 | C5 | 120.0° | 120.0° |
| C3 | C4 | C6 | 118.7° | 120.0° |
| C4 | C3 | H6 | 108.3° | 109.4° |
| C4 | C3 | H7 | 108.3° | 109.5° |
| C5 | C4 | C6 | 121.3° | 120.0° |
| C4 | C5 | C7 | 119.3° | 120.0° |
| C4 | C5 | H8 | 120.3° | 120.1° |
| C4 | C6 | C8 | 118.7° | 120.0° |
| C4 | C6 | H9 | 120.6° | 120.0° |
| C5 | C7 | C9 | 119.1° | 120.0° |
| C7 | C5 | H8 | 120.4° | 120.0° |
| C5 | C7 | H10 | 120.4° | 120.0° |
| C6 | C8 | C9 | 120.0° | 120.0° |
| C8 | C6 | H9 | 120.6° | 120.0° |
| C6 | C8 | H11 | 120.0° | 120.0° |
| C7 | C9 | C8 | 121.6° | 120.0° |
| C9 | C7 | H10 | 120.5° | 120.0° |
| C7 | C9 | H12 | 119.2° | 120.0° |
| C9 | C8 | H11 | 120.0° | 120.0° |
| C8 | C9 | H12 | 119.2° | 120.0° |
| C10 | CA | C | 120.1° | 109.5° |
| C10 | CA | C13 | 104.6° | 109.5° |
| CA | C10 | H13 | 105.3° | 109.4° |
| CA | C10 | H14 | 105.3° | 109.5° |
| C10 | CA | HA | 104.2° | 109.5° |
| C | CA | C13 | 104.0° | 109.4° |
| CA | C | O | 120.4° | 119.9° |
| CA | C | OXT | 120.3° | 120.0° |
| C | CA | HA | 104.8° | 109.4° |
| CA | C13 | C14 | 112.6° | 109.5° |
| C13 | CA | HA | 120.2° | 109.5° |
| CA | C13 | H16 | 108.4° | 109.4° |
| CA | C13 | H17 | 108.4° | 109.5° |
| O | C | OXT | 119.2° | 120.0° |
| C | OXT | HXT | 109.5° | 117.0° |
| C13 | C14 | C15 | 120.9° | 120.1° |
| C13 | C14 | C16 | 119.5° | 120.0° |
| C14 | C13 | H16 | 108.5° | 109.5° |
| C14 | C13 | H17 | 108.5° | 109.5° |
| C15 | C14 | C16 | 119.6° | 120.0° |
| C14 | C15 | C17 | 119.7° | 120.0° |
| C14 | C15 | H18 | 120.2° | 120.0° |
| C14 | C16 | C18 | 120.5° | 120.0° |
| C14 | C16 | H19 | 119.8° | 120.1° |
| C15 | C17 | C19 | 120.7° | 120.0° |
| C17 | C15 | H18 | 120.2° | 120.0° |
| C15 | C17 | H20 | 119.7° | 120.0° |
| C16 | C18 | C19 | 119.6° | 120.0° |
| C18 | C16 | H19 | 119.8° | 119.9° |
| C16 | C18 | H21 | 120.2° | 120.1° |
| C17 | C19 | C18 | 119.9° | 120.0° |
| C19 | C17 | H20 | 119.7° | 119.9° |
| C17 | C19 | H22 | 120.0° | 120.0° |
| C19 | C18 | H21 | 120.2° | 120.0° |
| C18 | C19 | H22 | 120.0° | 120.0° |
| H | N | H2 | 109.4° | 111.0° |
| H6 | C3 | H7 | 110.6° | 109.5° |
| H13 | C10 | H14 | 113.3° | 109.5° |
| H16 | C13 | H17 | 110.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N | C1 | C2 | C3 | 119.2° | 120.1° |
| N | C1 | C2 | H3 | 118.0° | 120.0° |
| N | C1 | C3 | H3 | 117.9° | 120.0° |
| N | C1 | C2 | O1 | 67.5° | 60.0° |
| N | C1 | C2 | C10 | 54.8° | 60.0° |
| N | C1 | C3 | C4 | 58.8° | 65.0° |
| C1 | N | H | H2 | 120.0° | 124.0° |
| N | C1 | C2 | H4 | 172.6° | 180.0° |
| N | C1 | C3 | H6 | 61.2° | 54.9° |
| N | C1 | C3 | H7 | 178.8° | 175.0° |
| C2 | C1 | C3 | H3 | 119.7° | 119.9° |
| C1 | C2 | O1 | C10 | 121.7° | 120.0° |
| C1 | C2 | O1 | H4 | 120.5° | 120.0° |
| C1 | C2 | C10 | H4 | 120.4° | 120.1° |
| C2 | C1 | C3 | C4 | 178.8° | 175.0° |
| C1 | C2 | C10 | CA | 122.8° | 175.1° |
| C2 | C1 | N | H | 180.0° | 60.0° |
| C2 | C1 | N | H2 | 60.0° | 176.1° |
| C1 | C2 | O1 | H5 | 180.0° | 59.9° |
| C2 | C1 | C3 | H6 | 61.2° | 65.1° |
| C2 | C1 | C3 | H7 | 58.8° | 55.0° |
| C1 | C2 | C10 | H13 | 117.2° | 65.0° |
| C1 | C2 | C10 | H14 | 2.8° | 55.0° |
| C3 | C1 | C2 | O1 | 51.8° | 60.1° |
| C3 | C1 | C2 | C10 | 174.0° | 180.0° |
| C1 | C3 | C4 | H6 | 120.0° | 120.0° |
| C1 | C3 | C4 | H7 | 120.0° | 120.1° |
| C1 | C3 | C4 | C5 | 45.9° | 89.9° |
| C1 | C3 | C4 | C6 | 132.4° | 90.3° |
| C3 | C1 | N | H | 62.6° | 60.0° |
| C3 | C1 | N | H2 | 177.5° | 63.9° |
| C3 | C1 | C2 | H4 | 68.1° | 59.9° |
| C1 | C3 | H6 | H7 | 118.5° | 120.1° |
| O1 | C2 | C10 | H4 | 119.8° | 119.9° |
| O1 | C2 | C10 | CA | 117.4° | 65.0° |
| O1 | C2 | C1 | H3 | 174.6° | 180.0° |
| O1 | C2 | C10 | H13 | 2.6° | 55.0° |
| O1 | C2 | C10 | H14 | 122.6° | 175.0° |
| C2 | C10 | CA | H13 | 120.0° | 120.0° |
| C2 | C10 | CA | H14 | 120.0° | 120.0° |
| C2 | C10 | CA | C | 52.7° | 65.0° |
| C2 | C10 | CA | C13 | 168.8° | 175.0° |
| C10 | C2 | C1 | H3 | 63.2° | 60.0° |
| C10 | C2 | O1 | H5 | 58.3° | 60.1° |
| C2 | C10 | H13 | H14 | 114.5° | 120.0° |
| C2 | C10 | CA | HA | 64.1° | 55.0° |
| C3 | C4 | C5 | C6 | 178.2° | 179.8° |
| C3 | C4 | C5 | C7 | 178.9° | 179.9° |
| C3 | C4 | C6 | C8 | 179.4° | 180.0° |
| C4 | C3 | C1 | H3 | 59.1° | 55.1° |
| C4 | C3 | H6 | H7 | 118.5° | 120.0° |
| C3 | C4 | C5 | H8 | 1.1° | 0.0° |
| C3 | C4 | C6 | H9 | 0.6° | 0.1° |
| C4 | C5 | C7 | H8 | 180.0° | 179.9° |
| C5 | C4 | C6 | C8 | 1.2° | 0.2° |
| C4 | C5 | C7 | C9 | 0.9° | 0.1° |
| C5 | C4 | C3 | H6 | 165.9° | 30.0° |
| C5 | C4 | C3 | H7 | 74.1° | 150.0° |
| C5 | C4 | C6 | H9 | 178.9° | 179.7° |
| C4 | C5 | C7 | H10 | 179.1° | 180.0° |
| C6 | C4 | C5 | C7 | 0.7° | 0.3° |
| C4 | C6 | C8 | H9 | 180.0° | 179.9° |
| C4 | C6 | C8 | C9 | 0.0° | 0.0° |
| C6 | C4 | C3 | H6 | 12.4° | 149.8° |
| C6 | C4 | C3 | H7 | 107.6° | 29.8° |
| C6 | C4 | C5 | H8 | 179.3° | 179.8° |
| C4 | C6 | C8 | H11 | 179.9° | 180.0° |
| C5 | C7 | C9 | H10 | 180.0° | 180.0° |
| C5 | C7 | C9 | C8 | 2.1° | 0.2° |
| C5 | C7 | C9 | H12 | 178.0° | 180.0° |
| C6 | C8 | C9 | C7 | 1.6° | 0.2° |
| C6 | C8 | C9 | H11 | 180.0° | 180.0° |
| C6 | C8 | C9 | H12 | 178.4° | 180.0° |
| C7 | C9 | C8 | H12 | 180.0° | 179.8° |
| C9 | C7 | C5 | H8 | 179.1° | 180.0° |
| C7 | C9 | C8 | H11 | 178.4° | 179.8° |
| C9 | C8 | C6 | H9 | 180.0° | 180.0° |
| C8 | C9 | C7 | H10 | 177.9° | 179.8° |
| C10 | CA | C | C13 | 116.4° | 120.0° |
| C10 | CA | C | HA | 116.5° | 120.0° |
| C10 | CA | C13 | HA | 116.5° | 120.0° |
| C10 | CA | C | O | 76.0° | 0.0° |
| C10 | CA | C | OXT | 106.6° | 180.0° |
| C10 | CA | C13 | C14 | 176.3° | 175.0° |
| CA | C10 | C2 | H4 | 2.4° | 55.0° |
| CA | C10 | H13 | H14 | 114.6° | 120.0° |
| C10 | CA | C13 | H16 | 63.7° | 55.0° |
| C10 | CA | C13 | H17 | 56.3° | 65.0° |
| C | CA | C13 | HA | 116.8° | 119.9° |
| CA | C | O | OXT | 177.4° | 179.9° |
| C | CA | C13 | C14 | 49.5° | 65.0° |
| C | CA | C10 | H13 | 172.7° | 175.0° |
| C | CA | C10 | H14 | 67.3° | 55.0° |
| C | CA | C13 | H16 | 169.5° | 175.0° |
| C | CA | C13 | H17 | 70.5° | 55.0° |
| CA | C | OXT | HXT | 177.4° | 180.0° |
| C13 | CA | C | O | 40.4° | 120.0° |
| C13 | CA | C | OXT | 136.9° | 59.9° |
| CA | C13 | C14 | H16 | 120.0° | 120.0° |
| CA | C13 | C14 | H17 | 120.0° | 120.0° |
| CA | C13 | C14 | C15 | 59.0° | 90.0° |
| CA | C13 | C14 | C16 | 118.9° | 90.3° |
| C13 | CA | C10 | H13 | 71.2° | 55.0° |
| C13 | CA | C10 | H14 | 48.8° | 65.0° |
| CA | C13 | H16 | H17 | 118.7° | 120.0° |
| O | C | CA | HA | 167.5° | 120.1° |
| O | C | OXT | HXT | 0.0° | 0.1° |
| OXT | C | CA | HA | 9.9° | 60.0° |
| C13 | C14 | C15 | C16 | 177.9° | 179.7° |
| C13 | C14 | C15 | C17 | 179.1° | 180.0° |
| C13 | C14 | C16 | C18 | 179.0° | 180.0° |
| C14 | C13 | CA | HA | 67.2° | 54.9° |
| C14 | C13 | H16 | H17 | 118.7° | 120.0° |
| C13 | C14 | C15 | H18 | 0.9° | 0.1° |
| C13 | C14 | C16 | H19 | 1.0° | 0.0° |
| C14 | C15 | C17 | H18 | 180.0° | 179.9° |
| C15 | C14 | C16 | C18 | 1.0° | 0.3° |
| C14 | C15 | C17 | C19 | 0.0° | 0.0° |
| C15 | C14 | C13 | H16 | 61.0° | 29.9° |
| C15 | C14 | C13 | H17 | 179.0° | 150.0° |
| C15 | C14 | C16 | H19 | 179.0° | 179.7° |
| C14 | C15 | C17 | H20 | 180.0° | 179.9° |
| C16 | C14 | C15 | C17 | 1.2° | 0.4° |
| C14 | C16 | C18 | H19 | 180.0° | 180.0° |
| C14 | C16 | C18 | C19 | 0.4° | 0.0° |
| C16 | C14 | C13 | H16 | 121.1° | 149.7° |
| C16 | C14 | C13 | H17 | 1.1° | 29.7° |
| C16 | C14 | C15 | H18 | 178.8° | 179.7° |
| C14 | C16 | C18 | H21 | 179.6° | 180.0° |
| C15 | C17 | C19 | H20 | 180.0° | 180.0° |
| C15 | C17 | C19 | C18 | 1.5° | 0.3° |
| C15 | C17 | C19 | H22 | 178.6° | 180.0° |
| C16 | C18 | C19 | C17 | 1.7° | 0.3° |
| C16 | C18 | C19 | H21 | 180.0° | 180.0° |
| C16 | C18 | C19 | H22 | 178.4° | 180.0° |
| C17 | C19 | C18 | H22 | 180.0° | 179.7° |
| C19 | C17 | C15 | H18 | 180.0° | 180.0° |
| C17 | C19 | C18 | H21 | 178.3° | 179.7° |
| C19 | C18 | C16 | H19 | 179.6° | 180.0° |
| C18 | C19 | C17 | H20 | 178.6° | 179.7° |
| H | N | C1 | H3 | 60.3° | 179.9° |
| H2 | N | C1 | H3 | 59.7° | 56.1° |
| H3 | C1 | C2 | H4 | 54.7° | 60.0° |
| H3 | C1 | C3 | H6 | 179.1° | 175.0° |
| H3 | C1 | C3 | H7 | 60.9° | 64.9° |
| H4 | C2 | O1 | H5 | 59.5° | 180.0° |
| H4 | C2 | C10 | H13 | 122.4° | 174.9° |
| H4 | C2 | C10 | H14 | 117.6° | 65.1° |
| H8 | C5 | C7 | H10 | 0.9° | 0.0° |
| H9 | C6 | C8 | H11 | 0.0° | 0.0° |
| H10 | C7 | C9 | H12 | 2.1° | 0.0° |
| H11 | C8 | C9 | H12 | 1.5° | 0.0° |
| H13 | C10 | CA | HA | 55.9° | 65.0° |
| H14 | C10 | CA | HA | 175.9° | 175.0° |
| HA | CA | C13 | H16 | 52.8° | 65.0° |
| HA | CA | C13 | H17 | 172.7° | 175.0° |
| H18 | C15 | C17 | H20 | 0.0° | 0.0° |
| H19 | C16 | C18 | H21 | 0.4° | 0.0° |
| H20 | C17 | C19 | H22 | 1.4° | 0.0° |
| H21 | C18 | C19 | H22 | 1.7° | 0.0° |
