13E
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C11 | C12 | sing | 1.53Å | 1.54Å | |
| C11 | C10 | sing | 1.53Å | 1.55Å | |
| C12 | SD | sing | 1.81Å | 1.81Å | |
| SD | C13 | sing | 1.81Å | 1.76Å | |
| C10 | C | sing | 1.51Å | 1.56Å | |
| C10 | N2 | sing | 1.47Å | 1.47Å | |
| C | O | doub | 1.21Å | 1.24Å | |
| N2 | C9 | sing | 1.47Å | 1.44Å | |
| C9 | CA | sing | 1.53Å | 1.53Å | |
| CA | C2 | sing | 1.53Å | 1.51Å | |
| CA | N | sing | 1.47Å | 1.46Å | |
| C2 | C3 | sing | 1.51Å | 1.53Å | |
| C3 | C4 | doub | 1.38Å | 1.40Å | Aromatic |
| C3 | C5 | sing | 1.38Å | 1.40Å | Aromatic |
| C4 | C6 | sing | 1.38Å | 1.39Å | Aromatic |
| C5 | C7 | doub | 1.38Å | 1.39Å | Aromatic |
| C6 | C8 | doub | 1.38Å | 1.39Å | Aromatic |
| C7 | C8 | sing | 1.38Å | 1.39Å | Aromatic |
| C | OXT | sing | 1.34Å | 1.33Å | |
| N | H | sing | 1.01Å | 1.00Å | |
| N | H2 | sing | 1.01Å | 1.00Å | |
| CA | HA | sing | 1.09Å | 1.10Å | |
| C2 | H5 | sing | 1.09Å | 1.10Å | |
| C2 | H6 | sing | 1.09Å | 1.10Å | |
| C4 | H7 | sing | 1.08Å | 1.08Å | |
| 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 | 1.09Å | 1.10Å | |
| C9 | H13 | sing | 1.09Å | 1.10Å | |
| N2 | H14 | sing | 1.01Å | 1.00Å | |
| C10 | H16 | sing | 1.09Å | 1.10Å | |
| C11 | H17 | sing | 1.09Å | 1.10Å | |
| C11 | H18 | sing | 1.09Å | 1.10Å | |
| C12 | H19 | sing | 1.09Å | 1.10Å | |
| C12 | H20 | sing | 1.09Å | 1.10Å | |
| C13 | H21 | sing | 1.09Å | 1.10Å | |
| C13 | H22 | sing | 1.09Å | 1.10Å | |
| C13 | H23 | sing | 1.09Å | 1.10Å | |
| OXT | HXT | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C12 | C11 | C10 | 118.9° | 109.4° |
| C11 | C12 | SD | 115.4° | 109.5° |
| C12 | C11 | H17 | 107.1° | 109.4° |
| C12 | C11 | H18 | 107.0° | 109.5° |
| C11 | C12 | H19 | 108.0° | 109.5° |
| C11 | C12 | H20 | 108.0° | 109.5° |
| C11 | C10 | C | 110.1° | 109.5° |
| C11 | C10 | N2 | 108.8° | 109.5° |
| C11 | C10 | H16 | 107.9° | 109.5° |
| C10 | C11 | H17 | 107.1° | 109.5° |
| C10 | C11 | H18 | 107.1° | 109.5° |
| C12 | SD | C13 | 98.9° | 103.0° |
| SD | C12 | H19 | 108.0° | 109.5° |
| SD | C12 | H20 | 108.0° | 109.4° |
| SD | C13 | H21 | 109.5° | 109.5° |
| SD | C13 | H22 | 109.4° | 109.5° |
| SD | C13 | H23 | 109.5° | 109.4° |
| C | C10 | N2 | 113.2° | 109.5° |
| C10 | C | O | 119.6° | 120.0° |
| C10 | C | OXT | 120.1° | 120.0° |
| C | C10 | H16 | 107.8° | 109.4° |
| C10 | N2 | C9 | 115.6° | 111.0° |
| C10 | N2 | H14 | 107.9° | 111.0° |
| N2 | C10 | H16 | 108.9° | 109.5° |
| O | C | OXT | 120.2° | 120.0° |
| N2 | C9 | CA | 112.7° | 109.4° |
| N2 | C9 | H12 | 108.7° | 109.5° |
| N2 | C9 | H13 | 108.7° | 109.5° |
| C9 | N2 | H14 | 107.9° | 111.0° |
| C9 | CA | C2 | 107.7° | 109.5° |
| C9 | CA | N | 113.6° | 109.5° |
| C9 | CA | HA | 108.1° | 109.5° |
| CA | C9 | H12 | 108.7° | 109.4° |
| CA | C9 | H13 | 108.6° | 109.5° |
| C2 | CA | N | 110.0° | 109.4° |
| CA | C2 | C3 | 118.2° | 109.5° |
| C2 | CA | HA | 108.3° | 109.4° |
| CA | C2 | H5 | 107.2° | 109.5° |
| CA | C2 | H6 | 107.2° | 109.5° |
| CA | N | H | 109.5° | 111.1° |
| CA | N | H2 | 109.5° | 111.0° |
| N | CA | HA | 109.0° | 109.5° |
| C2 | C3 | C4 | 117.8° | 120.0° |
| C2 | C3 | C5 | 122.6° | 120.0° |
| C3 | C2 | H5 | 107.3° | 109.5° |
| C3 | C2 | H6 | 107.3° | 109.5° |
| C4 | C3 | C5 | 119.6° | 120.0° |
| C3 | C4 | C6 | 119.9° | 120.0° |
| C3 | C4 | H7 | 120.0° | 120.0° |
| C3 | C5 | C7 | 120.0° | 120.0° |
| C3 | C5 | H8 | 120.0° | 120.0° |
| C4 | C6 | C8 | 120.4° | 120.0° |
| C6 | C4 | H7 | 120.1° | 120.0° |
| C4 | C6 | H9 | 119.8° | 120.0° |
| C5 | C7 | C8 | 120.5° | 120.0° |
| C7 | C5 | H8 | 120.0° | 120.0° |
| C5 | C7 | H10 | 119.8° | 120.0° |
| C6 | C8 | C7 | 119.7° | 120.0° |
| C8 | C6 | H9 | 119.8° | 120.0° |
| C6 | C8 | H11 | 120.2° | 120.0° |
| C8 | C7 | H10 | 119.8° | 120.0° |
| C7 | C8 | H11 | 120.1° | 120.0° |
| C | OXT | HXT | 109.5° | 117.0° |
| H | N | H2 | 109.5° | 110.9° |
| H5 | C2 | H6 | 109.5° | 109.4° |
| H12 | C9 | H13 | 109.4° | 109.5° |
| H17 | C11 | H18 | 109.5° | 109.5° |
| H19 | C12 | H20 | 109.5° | 109.5° |
| H21 | C13 | H22 | 109.5° | 109.5° |
| H21 | C13 | H23 | 109.5° | 109.5° |
| H22 | C13 | H23 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C12 | C11 | C10 | H17 | 121.3° | 119.9° |
| C12 | C11 | C10 | H18 | 121.3° | 120.0° |
| C11 | C12 | SD | H19 | 120.9° | 120.0° |
| C11 | C12 | SD | H20 | 120.9° | 120.0° |
| C11 | C12 | SD | C13 | 152.8° | 180.0° |
| C12 | C11 | C10 | C | 79.3° | 175.0° |
| C12 | C11 | C10 | N2 | 45.3° | 65.0° |
| C12 | C11 | C10 | H16 | 163.2° | 55.0° |
| C12 | C11 | H17 | H18 | 115.7° | 120.0° |
| C11 | C12 | H19 | H20 | 117.3° | 120.0° |
| C10 | C11 | C12 | SD | 100.7° | 180.0° |
| C11 | C10 | C | N2 | 122.0° | 120.0° |
| C11 | C10 | C | H16 | 117.5° | 120.0° |
| C11 | C10 | N2 | H16 | 117.3° | 120.0° |
| C11 | C10 | C | O | 104.1° | 120.0° |
| C11 | C10 | N2 | C9 | 147.6° | 155.0° |
| C11 | C10 | C | OXT | 80.9° | 60.0° |
| C11 | C10 | N2 | H14 | 91.5° | 81.0° |
| C10 | C11 | H17 | H18 | 115.8° | 120.0° |
| C10 | C11 | C12 | H19 | 138.4° | 60.0° |
| C10 | C11 | C12 | H20 | 20.2° | 60.0° |
| SD | C12 | C11 | H17 | 138.0° | 60.0° |
| SD | C12 | C11 | H18 | 20.6° | 60.0° |
| SD | C12 | H19 | H20 | 117.3° | 120.0° |
| C12 | SD | C13 | H21 | 180.0° | 180.0° |
| C12 | SD | C13 | H22 | 60.0° | 60.0° |
| C12 | SD | C13 | H23 | 60.0° | 60.0° |
| C13 | SD | C12 | H19 | 86.3° | 60.0° |
| C13 | SD | C12 | H20 | 31.9° | 60.0° |
| SD | C13 | H21 | H22 | 120.0° | 120.0° |
| SD | C13 | H21 | H23 | 120.0° | 119.9° |
| SD | C13 | H22 | H23 | 120.0° | 120.0° |
| C | C10 | N2 | H16 | 119.9° | 120.0° |
| C10 | C | O | OXT | 175.0° | 180.0° |
| C | C10 | N2 | C9 | 89.6° | 85.0° |
| C | C10 | N2 | H14 | 31.3° | 39.0° |
| C | C10 | C11 | H17 | 159.3° | 65.0° |
| C | C10 | C11 | H18 | 42.0° | 55.0° |
| C10 | C | OXT | HXT | 174.9° | 180.0° |
| N2 | C10 | C | O | 17.9° | 0.0° |
| C10 | N2 | C9 | H14 | 120.9° | 123.9° |
| C10 | N2 | C9 | CA | 136.3° | 180.0° |
| N2 | C10 | C | OXT | 157.1° | 179.9° |
| C10 | N2 | C9 | H12 | 103.2° | 60.1° |
| C10 | N2 | C9 | H13 | 15.9° | 60.1° |
| N2 | C10 | C11 | H17 | 76.1° | 55.0° |
| N2 | C10 | C11 | H18 | 166.6° | 175.0° |
| O | C | C10 | H16 | 138.4° | 120.0° |
| O | C | OXT | HXT | 0.0° | 0.0° |
| N2 | C9 | CA | H12 | 120.5° | 120.0° |
| N2 | C9 | CA | H13 | 120.5° | 120.0° |
| N2 | C9 | CA | C2 | 173.2° | 175.0° |
| N2 | C9 | CA | N | 64.8° | 55.0° |
| N2 | C9 | CA | HA | 56.3° | 65.0° |
| N2 | C9 | H12 | H13 | 118.6° | 120.1° |
| C9 | N2 | C10 | H16 | 30.3° | 35.0° |
| C9 | CA | C2 | N | 124.3° | 120.0° |
| C9 | CA | C2 | HA | 116.7° | 120.1° |
| C9 | CA | N | HA | 120.6° | 120.0° |
| C9 | CA | C2 | C3 | 178.7° | 175.0° |
| C9 | CA | N | H | 180.0° | 60.0° |
| C9 | CA | N | H2 | 60.0° | 176.1° |
| C9 | CA | C2 | H5 | 60.0° | 64.9° |
| C9 | CA | C2 | H6 | 57.5° | 55.0° |
| CA | C9 | H12 | H13 | 118.5° | 120.0° |
| CA | C9 | N2 | H14 | 15.4° | 56.1° |
| C2 | CA | N | HA | 118.6° | 120.0° |
| CA | C2 | C3 | H5 | 121.2° | 120.0° |
| CA | C2 | C3 | H6 | 121.2° | 120.0° |
| CA | C2 | C3 | C4 | 150.1° | 90.0° |
| CA | C2 | C3 | C5 | 30.6° | 90.3° |
| C2 | CA | N | H | 59.2° | 60.0° |
| C2 | CA | N | H2 | 179.2° | 63.9° |
| CA | C2 | H5 | H6 | 116.0° | 119.9° |
| C2 | CA | C9 | H12 | 66.4° | 65.1° |
| C2 | CA | C9 | H13 | 52.6° | 55.0° |
| N | CA | C2 | C3 | 57.0° | 65.0° |
| CA | N | H | H2 | 120.0° | 124.0° |
| N | CA | C2 | H5 | 64.2° | 55.1° |
| N | CA | C2 | H6 | 178.3° | 175.0° |
| N | CA | C9 | H12 | 55.7° | 175.0° |
| N | CA | C9 | H13 | 174.7° | 65.0° |
| C2 | C3 | C4 | C5 | 179.4° | 179.7° |
| C2 | C3 | C4 | C6 | 179.0° | 180.0° |
| C2 | C3 | C5 | C7 | 179.4° | 180.0° |
| C3 | C2 | CA | HA | 62.0° | 55.0° |
| C3 | C2 | H5 | H6 | 116.1° | 120.0° |
| C2 | C3 | C4 | H7 | 1.0° | 0.0° |
| C2 | C3 | C5 | H8 | 0.6° | 0.1° |
| C3 | C4 | C6 | H7 | 180.0° | 180.0° |
| C4 | C3 | C5 | C7 | 0.0° | 0.3° |
| C3 | C4 | C6 | C8 | 0.3° | 0.0° |
| C4 | C3 | C2 | H5 | 28.8° | 30.0° |
| C4 | C3 | C2 | H6 | 88.7° | 150.0° |
| C4 | C3 | C5 | H8 | 180.0° | 179.8° |
| C3 | C4 | C6 | H9 | 179.7° | 179.9° |
| C5 | C3 | C4 | C6 | 0.4° | 0.3° |
| C3 | C5 | C7 | H8 | 180.0° | 179.9° |
| C3 | C5 | C7 | C8 | 0.5° | 0.0° |
| C5 | C3 | C2 | H5 | 151.8° | 149.7° |
| C5 | C3 | C2 | H6 | 90.6° | 29.7° |
| C5 | C3 | C4 | H7 | 179.6° | 179.7° |
| C3 | C5 | C7 | H10 | 179.5° | 180.0° |
| C4 | C6 | C8 | H9 | 180.0° | 179.9° |
| C4 | C6 | C8 | C7 | 0.1° | 0.3° |
| C4 | C6 | C8 | H11 | 179.8° | 180.0° |
| C5 | C7 | C8 | C6 | 0.5° | 0.3° |
| C5 | C7 | C8 | H10 | 180.0° | 180.0° |
| C5 | C7 | C8 | H11 | 179.4° | 180.0° |
| C6 | C8 | C7 | H11 | 180.0° | 179.8° |
| C8 | C6 | C4 | H7 | 179.7° | 180.0° |
| C6 | C8 | C7 | H10 | 179.4° | 179.7° |
| C8 | C7 | C5 | H8 | 179.5° | 180.0° |
| C7 | C8 | C6 | H9 | 179.8° | 179.8° |
| OXT | C | C10 | H16 | 36.5° | 60.0° |
| H | N | CA | HA | 59.4° | 179.9° |
| H2 | N | CA | HA | 60.6° | 56.0° |
| HA | CA | C2 | H5 | 176.8° | 175.0° |
| HA | CA | C2 | H6 | 59.3° | 65.1° |
| HA | CA | C9 | H12 | 176.8° | 54.9° |
| HA | CA | C9 | H13 | 64.2° | 175.0° |
| H7 | C4 | C6 | H9 | 0.3° | 0.1° |
| H8 | C5 | C7 | H10 | 0.5° | 0.0° |
| H9 | C6 | C8 | H11 | 0.2° | 0.1° |
| H10 | C7 | C8 | H11 | 0.6° | 0.0° |
| H12 | C9 | N2 | H14 | 135.9° | 63.9° |
| H13 | C9 | N2 | H14 | 105.1° | 176.0° |
| H14 | N2 | C10 | H16 | 151.2° | 158.9° |
| H16 | C10 | C11 | H17 | 41.9° | 175.0° |
| H16 | C10 | C11 | H18 | 75.5° | 64.9° |
| H17 | C11 | C12 | H19 | 17.1° | 179.9° |
| H17 | C11 | C12 | H20 | 101.1° | 59.9° |
| H18 | C11 | C12 | H19 | 100.2° | 60.0° |
| H18 | C11 | C12 | H20 | 141.5° | 180.0° |
| H21 | C13 | H22 | H23 | 120.0° | 120.0° |
