9DW
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O | C | doub | 1.21Å | 1.23Å | |
| C | CA | sing | 1.51Å | 1.53Å | |
| N | CA | sing | 1.47Å | 1.46Å | |
| CA | C15 | sing | 1.53Å | 1.55Å | |
| C11 | C10 | doub | 1.38Å | 1.39Å | Aromatic |
| C11 | C12 | sing | 1.38Å | 1.40Å | Aromatic |
| C15 | C12 | sing | 1.51Å | 1.52Å | |
| C10 | C09 | sing | 1.39Å | 1.39Å | Aromatic |
| C12 | C13 | doub | 1.38Å | 1.39Å | Aromatic |
| C09 | C08 | sing | 1.48Å | 1.48Å | |
| C09 | C14 | doub | 1.39Å | 1.40Å | Aromatic |
| C13 | C14 | sing | 1.38Å | 1.39Å | Aromatic |
| C08 | C07 | doub | 1.39Å | 1.40Å | Aromatic |
| C08 | C03 | sing | 1.39Å | 1.41Å | Aromatic |
| C07 | C06 | sing | 1.38Å | 1.39Å | Aromatic |
| C02 | C03 | sing | 1.51Å | 1.54Å | |
| C02 | C01 | sing | 1.53Å | 1.54Å | |
| C03 | C04 | doub | 1.38Å | 1.40Å | Aromatic |
| C06 | C05 | doub | 1.39Å | 1.39Å | Aromatic |
| C04 | C05 | sing | 1.39Å | 1.40Å | Aromatic |
| C05 | OA6 | sing | 1.36Å | 1.37Å | |
| OA6 | CA7 | sing | 1.43Å | 1.42Å | |
| C01 | H1 | sing | 1.09Å | 1.10Å | |
| C01 | H15 | sing | 1.09Å | 1.10Å | |
| C01 | H3 | sing | 1.09Å | 1.10Å | |
| C02 | H4 | sing | 1.09Å | 1.10Å | |
| C02 | H5 | sing | 1.09Å | 1.10Å | |
| C07 | H6 | sing | 1.08Å | 1.08Å | |
| C11 | H7 | sing | 1.08Å | 1.08Å | |
| C13 | H8 | sing | 1.08Å | 1.08Å | |
| C14 | H9 | sing | 1.08Å | 1.08Å | |
| C15 | H10 | sing | 1.09Å | 1.10Å | |
| C15 | H11 | sing | 1.09Å | 1.10Å | |
| C04 | H12 | sing | 1.08Å | 1.08Å | |
| C06 | H13 | sing | 1.08Å | 1.08Å | |
| C10 | H14 | sing | 1.08Å | 1.08Å | |
| CA | HA | sing | 1.09Å | 1.10Å | |
| CA7 | H17 | sing | 1.09Å | 1.10Å | |
| CA7 | H18 | sing | 1.09Å | 1.10Å | |
| CA7 | H19 | sing | 1.09Å | 1.10Å | |
| N | H | sing | 1.01Å | 1.00Å | |
| N | H2 | sing | 1.01Å | 1.00Å | |
| C | OXT | sing | 1.34Å | 1.34Å | |
| OXT | HXT | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O | C | CA | 118.6° | 120.0° |
| O | C | OXT | 125.0° | 120.0° |
| C | CA | N | 111.4° | 109.4° |
| C | CA | C15 | 110.3° | 109.5° |
| C | CA | HA | 107.6° | 109.5° |
| CA | C | OXT | 116.4° | 120.0° |
| N | CA | C15 | 111.4° | 109.5° |
| N | CA | HA | 108.5° | 109.5° |
| CA | N | H | 109.5° | 111.1° |
| CA | N | H2 | 109.4° | 110.9° |
| CA | C15 | C12 | 112.2° | 109.4° |
| CA | C15 | H10 | 108.8° | 109.4° |
| CA | C15 | H11 | 108.8° | 109.5° |
| C15 | CA | HA | 107.4° | 109.5° |
| C10 | C11 | C12 | 119.8° | 120.1° |
| C11 | C10 | C09 | 119.9° | 119.9° |
| C10 | C11 | H7 | 120.1° | 119.9° |
| C11 | C10 | H14 | 120.1° | 120.1° |
| C11 | C12 | C15 | 120.7° | 119.9° |
| C11 | C12 | C13 | 120.4° | 120.2° |
| C12 | C11 | H7 | 120.1° | 119.9° |
| C15 | C12 | C13 | 118.9° | 119.9° |
| C12 | C15 | H10 | 108.8° | 109.5° |
| C12 | C15 | H11 | 108.8° | 109.5° |
| C10 | C09 | C08 | 121.0° | 120.1° |
| C10 | C09 | C14 | 120.2° | 119.7° |
| C09 | C10 | H14 | 120.1° | 120.1° |
| C12 | C13 | C14 | 119.7° | 120.2° |
| C12 | C13 | H8 | 120.2° | 119.9° |
| C08 | C09 | C14 | 118.8° | 120.1° |
| C09 | C08 | C07 | 117.8° | 120.0° |
| C09 | C08 | C03 | 123.0° | 120.0° |
| C09 | C14 | C13 | 120.0° | 119.9° |
| C09 | C14 | H9 | 120.0° | 120.0° |
| C14 | C13 | H8 | 120.1° | 119.9° |
| C13 | C14 | H9 | 120.0° | 120.1° |
| C07 | C08 | C03 | 119.3° | 119.9° |
| C08 | C07 | C06 | 121.2° | 119.9° |
| C08 | C07 | H6 | 119.4° | 120.1° |
| C08 | C03 | C02 | 124.3° | 120.0° |
| C08 | C03 | C04 | 118.7° | 119.9° |
| C07 | C06 | C05 | 120.2° | 120.1° |
| C06 | C07 | H6 | 119.4° | 120.0° |
| C07 | C06 | H13 | 119.9° | 119.9° |
| C03 | C02 | C01 | 116.6° | 109.5° |
| C02 | C03 | C04 | 117.0° | 120.1° |
| C03 | C02 | H4 | 107.7° | 109.5° |
| C03 | C02 | H5 | 107.6° | 109.5° |
| C02 | C01 | H1 | 109.5° | 109.5° |
| C02 | C01 | H15 | 109.4° | 109.4° |
| C02 | C01 | H3 | 109.5° | 109.5° |
| C01 | C02 | H4 | 107.7° | 109.5° |
| C01 | C02 | H5 | 107.7° | 109.4° |
| C03 | C04 | C05 | 121.5° | 120.1° |
| C03 | C04 | H12 | 119.3° | 120.0° |
| C06 | C05 | C04 | 119.2° | 120.1° |
| C06 | C05 | OA6 | 117.4° | 119.9° |
| C05 | C06 | H13 | 119.9° | 120.0° |
| C04 | C05 | OA6 | 123.4° | 119.9° |
| C05 | C04 | H12 | 119.3° | 120.0° |
| C05 | OA6 | CA7 | 116.5° | 117.0° |
| OA6 | CA7 | H17 | 109.5° | 109.5° |
| OA6 | CA7 | H18 | 109.5° | 109.5° |
| OA6 | CA7 | H19 | 109.5° | 109.4° |
| H1 | C01 | H15 | 109.5° | 109.5° |
| H1 | C01 | H3 | 109.4° | 109.5° |
| H15 | C01 | H3 | 109.5° | 109.4° |
| H4 | C02 | H5 | 109.4° | 109.4° |
| H10 | C15 | H11 | 109.4° | 109.5° |
| H17 | CA7 | H18 | 109.4° | 109.5° |
| H17 | CA7 | H19 | 109.5° | 109.5° |
| H18 | CA7 | H19 | 109.5° | 109.5° |
| H | N | H2 | 109.5° | 111.0° |
| C | OXT | HXT | 109.5° | 117.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O | C | CA | OXT | 179.5° | 180.0° |
| O | C | CA | N | 128.7° | 20.0° |
| O | C | CA | C15 | 107.1° | 100.0° |
| O | C | CA | HA | 9.8° | 140.0° |
| O | C | OXT | HXT | 0.0° | 0.0° |
| C | CA | N | C15 | 123.6° | 120.0° |
| C | CA | N | HA | 118.3° | 120.0° |
| C | CA | C15 | HA | 117.0° | 120.0° |
| C | CA | C15 | C12 | 70.0° | 175.0° |
| C | CA | C15 | H10 | 169.6° | 55.0° |
| C | CA | C15 | H11 | 50.5° | 65.0° |
| C | CA | N | H | 180.0° | 60.0° |
| C | CA | N | H2 | 60.0° | 176.0° |
| CA | C | OXT | HXT | 179.5° | 179.9° |
| N | CA | C15 | HA | 118.7° | 120.1° |
| N | CA | C15 | C12 | 165.7° | 65.0° |
| N | CA | C15 | H10 | 45.3° | 175.0° |
| N | CA | C15 | H11 | 73.8° | 55.0° |
| CA | N | H | H2 | 120.0° | 123.9° |
| N | CA | C | OXT | 51.8° | 160.0° |
| CA | C15 | C12 | C11 | 90.0° | 90.0° |
| CA | C15 | C12 | H10 | 120.4° | 120.0° |
| CA | C15 | C12 | H11 | 120.4° | 120.0° |
| CA | C15 | C12 | C13 | 89.2° | 90.3° |
| CA | C15 | H10 | H11 | 118.7° | 120.0° |
| C15 | CA | N | H | 56.4° | 60.0° |
| C15 | CA | N | H2 | 176.4° | 64.0° |
| C15 | CA | C | OXT | 72.4° | 80.0° |
| C10 | C11 | C12 | H7 | 180.0° | 180.0° |
| C10 | C11 | C12 | C15 | 179.6° | 180.0° |
| C11 | C10 | C09 | H14 | 180.0° | 180.0° |
| C10 | C11 | C12 | C13 | 0.4° | 0.3° |
| C11 | C10 | C09 | C08 | 179.7° | 180.0° |
| C11 | C10 | C09 | C14 | 0.1° | 0.3° |
| C11 | C12 | C15 | C13 | 179.2° | 179.7° |
| C12 | C11 | C10 | C09 | 0.2° | 0.0° |
| C11 | C12 | C13 | C14 | 0.5° | 0.3° |
| C11 | C12 | C13 | H8 | 179.5° | 180.0° |
| C11 | C12 | C15 | H10 | 149.6° | 150.0° |
| C11 | C12 | C15 | H11 | 30.4° | 29.9° |
| C12 | C11 | C10 | H14 | 179.8° | 180.0° |
| C15 | C12 | C13 | C14 | 179.7° | 180.0° |
| C15 | C12 | C11 | H7 | 0.4° | 0.1° |
| C15 | C12 | C13 | H8 | 0.3° | 0.3° |
| C12 | C15 | H10 | H11 | 118.8° | 120.1° |
| C12 | C15 | CA | HA | 47.0° | 55.0° |
| C10 | C09 | C08 | C14 | 179.6° | 179.7° |
| C10 | C09 | C14 | C13 | 0.2° | 0.3° |
| C10 | C09 | C08 | C07 | 108.4° | 56.5° |
| C10 | C09 | C08 | C03 | 72.4° | 123.7° |
| C09 | C10 | C11 | H7 | 179.8° | 180.0° |
| C10 | C09 | C14 | H9 | 179.8° | 179.7° |
| C12 | C13 | C14 | C09 | 0.4° | 0.0° |
| C12 | C13 | C14 | H8 | 180.0° | 179.7° |
| C13 | C12 | C11 | H7 | 179.6° | 179.7° |
| C12 | C13 | C14 | H9 | 179.6° | 180.0° |
| C13 | C12 | C15 | H10 | 31.3° | 29.7° |
| C13 | C12 | C15 | H11 | 150.4° | 149.7° |
| C08 | C09 | C14 | C13 | 179.8° | 180.0° |
| C09 | C08 | C07 | C03 | 179.2° | 179.7° |
| C09 | C08 | C07 | C06 | 179.7° | 180.0° |
| C09 | C08 | C03 | C02 | 0.7° | 0.3° |
| C09 | C08 | C03 | C04 | 179.7° | 180.0° |
| C09 | C08 | C07 | H6 | 0.3° | 0.0° |
| C08 | C09 | C14 | H9 | 0.2° | 0.0° |
| C08 | C09 | C10 | H14 | 0.3° | 0.0° |
| C09 | C14 | C13 | H9 | 180.0° | 180.0° |
| C14 | C09 | C08 | C07 | 72.0° | 123.2° |
| C14 | C09 | C08 | C03 | 107.2° | 56.6° |
| C09 | C14 | C13 | H8 | 179.6° | 179.8° |
| C14 | C09 | C10 | H14 | 179.9° | 179.7° |
| C08 | C07 | C06 | H6 | 180.0° | 180.0° |
| C07 | C08 | C03 | C02 | 179.9° | 180.0° |
| C07 | C08 | C03 | C04 | 0.5° | 0.3° |
| C08 | C07 | C06 | C05 | 0.2° | 0.0° |
| C08 | C07 | C06 | H13 | 179.9° | 180.0° |
| C03 | C08 | C07 | C06 | 0.5° | 0.3° |
| C08 | C03 | C02 | C04 | 179.6° | 179.7° |
| C08 | C03 | C02 | C01 | 65.1° | 79.8° |
| C08 | C03 | C04 | C05 | 0.2° | 0.0° |
| C08 | C03 | C02 | H4 | 55.9° | 40.2° |
| C08 | C03 | C02 | H5 | 173.8° | 160.2° |
| C03 | C08 | C07 | H6 | 179.5° | 179.7° |
| C08 | C03 | C04 | H12 | 179.8° | 179.9° |
| C07 | C06 | C05 | H13 | 180.0° | 179.9° |
| C07 | C06 | C05 | C04 | 0.1° | 0.2° |
| C07 | C06 | C05 | OA6 | 180.0° | 180.0° |
| C03 | C02 | C01 | H4 | 121.1° | 120.0° |
| C03 | C02 | C01 | H5 | 121.0° | 120.0° |
| C02 | C03 | C04 | C05 | 179.8° | 179.7° |
| C03 | C02 | C01 | H1 | 180.0° | 174.3° |
| C03 | C02 | C01 | H15 | 60.0° | 65.7° |
| C03 | C02 | C01 | H3 | 60.0° | 54.3° |
| C03 | C02 | H4 | H5 | 116.7° | 120.0° |
| C02 | C03 | C04 | H12 | 0.2° | 0.2° |
| C01 | C02 | C03 | C04 | 115.3° | 99.9° |
| C02 | C01 | H1 | H15 | 120.0° | 120.0° |
| C02 | C01 | H1 | H3 | 120.0° | 120.0° |
| C02 | C01 | H15 | H3 | 120.0° | 120.0° |
| C01 | C02 | H4 | H5 | 116.7° | 120.0° |
| C03 | C04 | C05 | C06 | 0.1° | 0.2° |
| C03 | C04 | C05 | H12 | 180.0° | 180.0° |
| C03 | C04 | C05 | OA6 | 179.9° | 180.0° |
| C04 | C03 | C02 | H4 | 123.6° | 140.1° |
| C04 | C03 | C02 | H5 | 5.7° | 20.1° |
| C06 | C05 | C04 | OA6 | 179.8° | 179.8° |
| C06 | C05 | OA6 | CA7 | 160.6° | 0.2° |
| C05 | C06 | C07 | H6 | 179.8° | 180.0° |
| C06 | C05 | C04 | H12 | 179.9° | 179.8° |
| C04 | C05 | OA6 | CA7 | 19.3° | 180.0° |
| C04 | C05 | C06 | H13 | 179.9° | 179.7° |
| OA6 | C05 | C04 | H12 | 0.1° | 0.0° |
| OA6 | C05 | C06 | H13 | 0.0° | 0.1° |
| C05 | OA6 | CA7 | H17 | 180.0° | 60.1° |
| C05 | OA6 | CA7 | H18 | 60.0° | 60.0° |
| C05 | OA6 | CA7 | H19 | 60.0° | 180.0° |
| OA6 | CA7 | H17 | H18 | 120.0° | 120.1° |
| OA6 | CA7 | H17 | H19 | 120.0° | 119.9° |
| OA6 | CA7 | H18 | H19 | 120.0° | 120.0° |
| H1 | C01 | H15 | H3 | 120.0° | 120.0° |
| H1 | C01 | C02 | H4 | 58.9° | 65.7° |
| H1 | C01 | C02 | H5 | 59.0° | 54.3° |
| H15 | C01 | C02 | H4 | 179.0° | 54.4° |
| H15 | C01 | C02 | H5 | 61.1° | 174.3° |
| H3 | C01 | C02 | H4 | 61.1° | 174.3° |
| H3 | C01 | C02 | H5 | 179.0° | 65.7° |
| H6 | C07 | C06 | H13 | 0.2° | 0.1° |
| H7 | C11 | C10 | H14 | 0.2° | 0.0° |
| H8 | C13 | C14 | H9 | 0.4° | 0.2° |
| H10 | C15 | CA | HA | 73.4° | 65.0° |
| H11 | C15 | CA | HA | 167.5° | 175.0° |
| HA | CA | N | H | 61.7° | 180.0° |
| HA | CA | N | H2 | 58.3° | 56.0° |
| HA | CA | C | OXT | 170.7° | 40.0° |
| H17 | CA7 | H18 | H19 | 120.0° | 120.0° |
