SBD
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N | CA | sing | 1.47Å | 1.47Å | |
| N | H | sing | 1.01Å | 1.02Å | |
| N | H2 | sing | 1.01Å | 1.02Å | |
| CA | CB | sing | 1.53Å | 1.53Å | |
| CA | C | sing | 1.51Å | 1.52Å | |
| CA | HA | sing | 1.09Å | 1.12Å | |
| CB | O3 | sing | 1.43Å | 1.41Å | |
| CB | HB2 | sing | 1.09Å | 1.11Å | |
| CB | HB3 | sing | 1.09Å | 1.11Å | |
| O3 | B | sing | 1.37Å | 1.55Å | |
| C | O | doub | 1.34Å | 1.23Å | |
| C | OXT | sing | 1.21Å | 1.33Å | |
| OXT | HXT | sing | 5.48Å | 0.95Å | |
| N13 | C12 | sing | 1.47Å | 1.45Å | |
| N13 | C14 | sing | 1.35Å | 1.33Å | |
| N13 | HN3 | sing | 0.97Å | 1.02Å | |
| C12 | C11 | sing | 1.53Å | 1.54Å | |
| C12 | B | sing | 1.60Å | 1.54Å | |
| C12 | H12 | sing | 1.09Å | 1.12Å | |
| C11 | C1 | sing | 1.51Å | 1.52Å | |
| C11 | H111 | sing | 1.09Å | 1.11Å | |
| C11 | H112 | sing | 1.09Å | 1.12Å | |
| C1 | C10 | doub | 1.41Å | 1.41Å | Aromatic |
| C1 | C2 | sing | 1.36Å | 1.39Å | Aromatic |
| C10 | C5 | sing | 1.42Å | 1.42Å | Aromatic |
| C10 | C9 | sing | 1.41Å | 1.40Å | Aromatic |
| C5 | C4 | doub | 1.40Å | 1.40Å | Aromatic |
| C5 | C6 | sing | 1.41Å | 1.40Å | Aromatic |
| C2 | C3 | doub | 1.39Å | 1.39Å | Aromatic |
| C2 | HC2 | sing | 1.08Å | 1.10Å | |
| C3 | C4 | sing | 1.36Å | 1.40Å | Aromatic |
| C3 | H3 | sing | 1.08Å | 1.10Å | |
| C4 | H4 | sing | 1.08Å | 1.10Å | |
| O1 | B | sing | 1.37Å | 1.55Å | |
| O1 | HO1 | sing | 0.97Å | 0.95Å | |
| O2 | B | sing | 1.37Å | 1.61Å | |
| O2 | HO2 | sing | 0.97Å | 0.95Å | |
| C14 | O15 | doub | 1.21Å | 1.21Å | |
| C14 | C16 | sing | 1.51Å | 1.52Å | |
| C16 | H161 | sing | 1.09Å | 1.12Å | |
| C16 | H162 | sing | 1.09Å | 1.12Å | |
| C16 | H163 | sing | 1.09Å | 1.12Å | |
| C9 | C8 | doub | 1.36Å | 1.38Å | Aromatic |
| C9 | H9 | sing | 1.08Å | 1.10Å | |
| C8 | C7 | sing | 1.39Å | 1.39Å | Aromatic |
| C8 | H8 | sing | 1.08Å | 1.10Å | |
| C7 | C6 | doub | 1.36Å | 1.38Å | Aromatic |
| C7 | H7 | sing | 1.08Å | 1.10Å | |
| C6 | H6 | sing | 1.08Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| CA | N | H | 110.1° | 106.6° |
| CA | N | H2 | 112.0° | 106.7° |
| N | CA | CB | 110.0° | 109.4° |
| N | CA | C | 108.8° | 109.5° |
| N | CA | HA | 109.3° | 109.5° |
| H | N | H2 | 112.0° | 106.7° |
| CB | CA | C | 108.6° | 109.5° |
| CB | CA | HA | 109.4° | 109.4° |
| CA | CB | O3 | 112.4° | 109.5° |
| CA | CB | HB2 | 111.2° | 109.5° |
| CA | CB | HB3 | 111.1° | 109.5° |
| C | CA | HA | 110.7° | 109.5° |
| CA | C | O | 120.7° | 120.0° |
| CA | C | OXT | 115.2° | 120.0° |
| O3 | CB | HB2 | 111.1° | 109.4° |
| O3 | CB | HB3 | 111.1° | 109.5° |
| CB | O3 | B | 111.4° | 106.8° |
| HB2 | CB | HB3 | 99.3° | 109.4° |
| O3 | B | C12 | 95.3° | 109.5° |
| O3 | B | O1 | 99.6° | 109.5° |
| O3 | B | O2 | 103.4° | 109.5° |
| O | C | OXT | 123.8° | 120.1° |
| C | OXT | HXT | 115.2° | 53.2° |
| C12 | N13 | C14 | 128.4° | 120.0° |
| C12 | N13 | HN3 | 121.2° | 120.0° |
| N13 | C12 | C11 | 112.6° | 109.5° |
| N13 | C12 | B | 120.1° | 109.5° |
| N13 | C12 | H12 | 99.6° | 109.4° |
| C14 | N13 | HN3 | 110.4° | 120.0° |
| N13 | C14 | O15 | 122.6° | 120.0° |
| N13 | C14 | C16 | 118.2° | 120.0° |
| C11 | C12 | B | 112.3° | 109.5° |
| C11 | C12 | H12 | 110.2° | 109.5° |
| C12 | C11 | C1 | 110.3° | 109.5° |
| C12 | C11 | H111 | 111.9° | 109.5° |
| C12 | C11 | H112 | 111.9° | 109.4° |
| B | C12 | H12 | 100.1° | 109.5° |
| C12 | B | O1 | 122.8° | 109.5° |
| C12 | B | O2 | 119.3° | 109.4° |
| C1 | C11 | H111 | 111.9° | 109.5° |
| C1 | C11 | H112 | 111.9° | 109.5° |
| C11 | C1 | C10 | 121.0° | 120.2° |
| C11 | C1 | C2 | 120.0° | 120.2° |
| H111 | C11 | H112 | 98.6° | 109.5° |
| C10 | C1 | C2 | 118.9° | 119.6° |
| C1 | C10 | C5 | 120.9° | 119.4° |
| C1 | C10 | C9 | 119.3° | 121.3° |
| C1 | C2 | C3 | 119.8° | 121.0° |
| C1 | C2 | HC2 | 120.1° | 119.5° |
| C5 | C10 | C9 | 119.8° | 119.3° |
| C10 | C5 | C4 | 119.3° | 119.3° |
| C10 | C5 | C6 | 119.8° | 119.4° |
| C10 | C9 | C8 | 119.2° | 119.7° |
| C10 | C9 | H9 | 121.0° | 120.2° |
| C4 | C5 | C6 | 120.8° | 121.3° |
| C5 | C4 | C3 | 119.0° | 119.7° |
| C5 | C4 | H4 | 120.5° | 120.2° |
| C5 | C6 | C7 | 119.2° | 119.7° |
| C5 | C6 | H6 | 121.1° | 120.2° |
| C3 | C2 | HC2 | 120.0° | 119.5° |
| C2 | C3 | C4 | 122.0° | 120.9° |
| C2 | C3 | H3 | 118.9° | 119.5° |
| C4 | C3 | H3 | 119.1° | 119.5° |
| C3 | C4 | H4 | 120.5° | 120.1° |
| B | O1 | HO1 | 99.6° | 106.8° |
| O1 | B | O2 | 110.3° | 109.5° |
| B | O2 | HO2 | 103.4° | 106.8° |
| O15 | C14 | C16 | 118.6° | 120.0° |
| C14 | C16 | H161 | 118.2° | 109.5° |
| C14 | C16 | H162 | 109.1° | 109.4° |
| C14 | C16 | H163 | 109.1° | 109.5° |
| H161 | C16 | H162 | 109.1° | 109.4° |
| H161 | C16 | H163 | 109.0° | 109.5° |
| H162 | C16 | H163 | 101.0° | 109.5° |
| C8 | C9 | H9 | 119.8° | 120.1° |
| C9 | C8 | C7 | 120.9° | 120.9° |
| C9 | C8 | H8 | 119.5° | 119.5° |
| C7 | C8 | H8 | 119.6° | 119.5° |
| C8 | C7 | C6 | 121.1° | 121.0° |
| C8 | C7 | H7 | 119.7° | 119.5° |
| C6 | C7 | H7 | 119.1° | 119.5° |
| C7 | C6 | H6 | 119.7° | 120.1° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| CA | N | H | H2 | 125.2° | 113.7° |
| N | CA | CB | C | 119.0° | 120.0° |
| N | CA | CB | HA | 120.0° | 120.0° |
| N | CA | C | HA | 120.1° | 120.1° |
| N | CA | CB | O3 | 78.9° | 65.0° |
| N | CA | CB | HB2 | 46.3° | 175.0° |
| N | CA | CB | HB3 | 155.9° | 55.0° |
| N | CA | C | O | 156.7° | 160.0° |
| N | CA | C | OXT | 29.0° | 19.9° |
| H | N | CA | CB | 180.0° | 173.8° |
| H | N | CA | C | 61.1° | 53.8° |
| H | N | CA | HA | 59.8° | 66.3° |
| H2 | N | CA | CB | 54.7° | 60.0° |
| H2 | N | CA | C | 173.6° | 59.9° |
| H2 | N | CA | HA | 65.4° | 180.0° |
| CB | CA | C | HA | 120.2° | 120.0° |
| CA | CB | O3 | HB2 | 125.3° | 120.0° |
| CA | CB | O3 | HB3 | 125.2° | 120.0° |
| CA | CB | HB2 | HB3 | 117.1° | 120.0° |
| CA | CB | O3 | B | 109.3° | 180.0° |
| CB | CA | C | O | 83.5° | 80.0° |
| CB | CA | C | OXT | 90.7° | 100.1° |
| C | CA | CB | O3 | 162.1° | 175.0° |
| C | CA | CB | HB2 | 72.7° | 55.0° |
| C | CA | CB | HB3 | 36.9° | 65.0° |
| CA | C | O | OXT | 173.7° | 179.9° |
| CA | C | OXT | HXT | 180.0° | 45.4° |
| HA | CA | CB | O3 | 41.1° | 55.0° |
| HA | CA | CB | HB2 | 166.3° | 65.0° |
| HA | CA | CB | HB3 | 84.1° | 175.0° |
| HA | CA | C | O | 36.6° | 39.9° |
| HA | CA | C | OXT | 149.1° | 140.0° |
| O3 | CB | HB2 | HB3 | 117.0° | 120.0° |
| CB | O3 | B | C12 | 153.8° | 180.0° |
| CB | O3 | B | O1 | 81.7° | 60.0° |
| CB | O3 | B | O2 | 32.0° | 60.0° |
| HB2 | CB | O3 | B | 15.9° | 60.0° |
| HB3 | CB | O3 | B | 125.4° | 60.0° |
| O3 | B | C12 | N13 | 118.9° | 51.7° |
| O3 | B | C12 | C11 | 105.4° | 171.7° |
| O3 | B | C12 | O1 | 105.0° | 120.0° |
| O3 | B | C12 | O2 | 108.6° | 120.0° |
| O3 | B | C12 | H12 | 11.5° | 68.3° |
| O3 | B | O1 | O2 | 108.2° | 120.1° |
| O3 | B | O1 | HO1 | 180.0° | 64.0° |
| O3 | B | O2 | HO2 | 180.0° | 59.9° |
| O | C | OXT | HXT | 6.0° | 134.7° |
| C12 | N13 | C14 | HN3 | 180.0° | 180.0° |
| N13 | C12 | C11 | B | 139.1° | 120.0° |
| N13 | C12 | C11 | H12 | 110.2° | 120.0° |
| N13 | C12 | B | H12 | 107.4° | 120.0° |
| N13 | C12 | C11 | C1 | 49.3° | 174.3° |
| N13 | C12 | C11 | H111 | 174.5° | 65.7° |
| N13 | C12 | C11 | H112 | 75.9° | 54.3° |
| N13 | C12 | B | O1 | 13.9° | 68.3° |
| N13 | C12 | B | O2 | 132.5° | 171.7° |
| C12 | N13 | C14 | O15 | 39.3° | 5.4° |
| C12 | N13 | C14 | C16 | 150.0° | 174.7° |
| C14 | N13 | C12 | C11 | 166.3° | 136.3° |
| C14 | N13 | C12 | B | 30.7° | 103.8° |
| C14 | N13 | C12 | H12 | 77.0° | 16.3° |
| N13 | C14 | O15 | C16 | 170.7° | 179.9° |
| N13 | C14 | C16 | H161 | 180.0° | 90.0° |
| N13 | C14 | C16 | H162 | 54.7° | 30.0° |
| N13 | C14 | C16 | H163 | 54.7° | 150.0° |
| HN3 | N13 | C12 | C11 | 13.7° | 43.8° |
| HN3 | N13 | C12 | B | 149.3° | 76.2° |
| HN3 | N13 | C12 | H12 | 103.0° | 163.8° |
| HN3 | N13 | C14 | O15 | 140.7° | 174.6° |
| HN3 | N13 | C14 | C16 | 30.0° | 5.4° |
| C11 | C12 | B | H12 | 116.8° | 120.0° |
| C12 | C11 | C1 | H111 | 125.3° | 120.0° |
| C12 | C11 | C1 | H112 | 125.2° | 120.0° |
| C12 | C11 | H111 | H112 | 117.9° | 119.9° |
| C12 | C11 | C1 | C10 | 89.7° | 105.1° |
| C12 | C11 | C1 | C2 | 91.9° | 74.7° |
| C11 | C12 | B | O1 | 149.6° | 51.7° |
| C11 | C12 | B | O2 | 3.2° | 68.3° |
| B | C12 | C11 | C1 | 171.6° | 65.7° |
| B | C12 | C11 | H111 | 46.4° | 54.3° |
| B | C12 | C11 | H112 | 63.2° | 174.3° |
| C12 | B | O1 | O2 | 149.1° | 120.0° |
| C12 | B | O1 | HO1 | 77.3° | 56.0° |
| C12 | B | O2 | HO2 | 76.0° | 60.0° |
| H12 | C12 | C11 | C1 | 60.9° | 54.3° |
| H12 | C12 | C11 | H111 | 64.3° | 174.3° |
| H12 | C12 | C11 | H112 | 173.8° | 65.7° |
| H12 | C12 | B | O1 | 93.5° | 171.7° |
| H12 | C12 | B | O2 | 120.0° | 51.7° |
| C1 | C11 | H111 | H112 | 117.8° | 120.0° |
| C11 | C1 | C10 | C2 | 178.5° | 179.7° |
| C11 | C1 | C10 | C5 | 178.0° | 179.8° |
| C11 | C1 | C10 | C9 | 0.2° | 0.5° |
| C11 | C1 | C2 | C3 | 178.1° | 180.0° |
| C11 | C1 | C2 | HC2 | 1.9° | 0.0° |
| H111 | C11 | C1 | C10 | 145.1° | 14.9° |
| H111 | C11 | C1 | C2 | 33.4° | 165.3° |
| H112 | C11 | C1 | C10 | 35.6° | 135.0° |
| H112 | C11 | C1 | C2 | 142.9° | 45.3° |
| C1 | C10 | C5 | C9 | 177.7° | 179.3° |
| C1 | C10 | C5 | C4 | 0.3° | 0.5° |
| C1 | C10 | C5 | C6 | 177.4° | 179.8° |
| C10 | C1 | C2 | C3 | 0.4° | 0.3° |
| C10 | C1 | C2 | HC2 | 179.6° | 179.8° |
| C1 | C10 | C9 | C8 | 177.2° | 179.7° |
| C1 | C10 | C9 | H9 | 2.8° | 0.5° |
| C2 | C1 | C10 | C5 | 0.5° | 0.5° |
| C2 | C1 | C10 | C9 | 178.2° | 179.8° |
| C1 | C2 | C3 | HC2 | 180.0° | 179.9° |
| C1 | C2 | C3 | C4 | 0.1° | 0.1° |
| C1 | C2 | C3 | H3 | 179.8° | 180.0° |
| C10 | C5 | C4 | C6 | 177.7° | 179.8° |
| C10 | C5 | C4 | C3 | 0.1° | 0.3° |
| C10 | C5 | C4 | H4 | 180.0° | 179.8° |
| C5 | C10 | C9 | C8 | 0.6° | 0.5° |
| C5 | C10 | C9 | H9 | 179.4° | 179.7° |
| C10 | C5 | C6 | C7 | 0.2° | 0.2° |
| C10 | C5 | C6 | H6 | 179.8° | 179.8° |
| C9 | C10 | C5 | C4 | 178.1° | 179.8° |
| C9 | C10 | C5 | C6 | 0.4° | 0.5° |
| C10 | C9 | C8 | H9 | 180.0° | 179.8° |
| C10 | C9 | C8 | C7 | 0.2° | 0.2° |
| C10 | C9 | C8 | H8 | 179.8° | 179.8° |
| C5 | C4 | C3 | C2 | 0.0° | 0.1° |
| C5 | C4 | C3 | H4 | 180.0° | 180.0° |
| C5 | C4 | C3 | H3 | 180.0° | 180.0° |
| C4 | C5 | C6 | C7 | 177.5° | 180.0° |
| C4 | C5 | C6 | H6 | 2.5° | 0.0° |
| C6 | C5 | C4 | C3 | 177.6° | 180.0° |
| C6 | C5 | C4 | H4 | 2.4° | 0.0° |
| C5 | C6 | C7 | C8 | 0.6° | 0.1° |
| C5 | C6 | C7 | H6 | 180.0° | 180.0° |
| C5 | C6 | C7 | H7 | 179.4° | 179.9° |
| C2 | C3 | C4 | H3 | 180.0° | 179.9° |
| C2 | C3 | C4 | H4 | 180.0° | 180.0° |
| HC2 | C2 | C3 | C4 | 179.8° | 180.0° |
| HC2 | C2 | C3 | H3 | 0.2° | 0.0° |
| H3 | C3 | C4 | H4 | 0.0° | 0.0° |
| O1 | B | O2 | HO2 | 74.3° | 180.0° |
| HO1 | O1 | B | O2 | 71.8° | 175.9° |
| O15 | C14 | C16 | H161 | 8.9° | 90.1° |
| O15 | C14 | C16 | H162 | 134.2° | 150.0° |
| O15 | C14 | C16 | H163 | 116.4° | 29.9° |
| C14 | C16 | H161 | H162 | 125.3° | 120.0° |
| C14 | C16 | H161 | H163 | 125.3° | 120.0° |
| C14 | C16 | H162 | H163 | 114.9° | 120.0° |
| H161 | C16 | H162 | H163 | 114.7° | 120.0° |
| C9 | C8 | C7 | H8 | 180.0° | 180.0° |
| C9 | C8 | C7 | C6 | 0.4° | 0.1° |
| C9 | C8 | C7 | H7 | 179.6° | 179.9° |
| H9 | C9 | C8 | C7 | 179.8° | 180.0° |
| H9 | C9 | C8 | H8 | 0.2° | 0.0° |
| C8 | C7 | C6 | H7 | 180.0° | 179.9° |
| C8 | C7 | C6 | H6 | 179.4° | 179.9° |
| H8 | C8 | C7 | C6 | 179.6° | 179.9° |
| H8 | C8 | C7 | H7 | 0.4° | 0.0° |
| H7 | C7 | C6 | H6 | 0.6° | 0.1° |
