UBA
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| OXT | C | doub | 1.21Å | 1.27Å | |
| C | O | sing | 1.34Å | 1.26Å | |
| C | CA | sing | 1.51Å | 1.49Å | |
| O | HO | sing | 0.97Å | 0.95Å | |
| CA | N | sing | 1.47Å | 1.46Å | |
| CA | CB | sing | 1.53Å | 1.55Å | |
| CA | HA | sing | 1.09Å | 1.10Å | |
| N | HN1 | sing | 1.01Å | 1.00Å | |
| N | HN2 | sing | 1.01Å | 1.00Å | |
| CB | N4 | sing | 1.47Å | 1.45Å | |
| CB | HB1 | sing | 1.09Å | 1.10Å | |
| CB | HB2 | sing | 1.09Å | 1.10Å | |
| N4 | C5 | sing | 1.35Å | 1.41Å | Aromatic |
| N4 | C3 | sing | 1.37Å | 1.35Å | Aromatic |
| C5 | O8 | doub | 1.22Å | 1.23Å | |
| C5 | N6 | sing | 1.35Å | 1.38Å | Aromatic |
| N6 | C1 | sing | 1.35Å | 1.38Å | Aromatic |
| N6 | C17 | sing | 1.47Å | 1.45Å | |
| C1 | O7 | doub | 1.22Å | 1.22Å | |
| C1 | C2 | sing | 1.42Å | 1.48Å | Aromatic |
| C2 | C6 | sing | 1.51Å | 1.52Å | |
| C2 | C3 | doub | 1.35Å | 1.39Å | Aromatic |
| C6 | H61 | sing | 1.09Å | 1.10Å | |
| C6 | H62 | sing | 1.09Å | 1.10Å | |
| C6 | H63 | sing | 1.09Å | 1.10Å | |
| C3 | H3 | sing | 1.08Å | 1.08Å | |
| C17 | C18 | sing | 1.51Å | 1.47Å | |
| C17 | H171 | sing | 1.09Å | 1.10Å | |
| C17 | H172 | sing | 1.09Å | 1.10Å | |
| C18 | C23 | sing | 1.37Å | 1.40Å | Aromatic |
| C18 | C19 | doub | 1.39Å | 1.46Å | Aromatic |
| C23 | C22 | doub | 1.36Å | 1.40Å | Aromatic |
| C23 | H23 | sing | 1.08Å | 1.08Å | |
| C22 | S20 | sing | 1.73Å | 1.75Å | Aromatic |
| C22 | H22 | sing | 1.08Å | 1.08Å | |
| S20 | C19 | sing | 1.78Å | 1.72Å | Aromatic |
| C19 | C10 | sing | 1.46Å | 1.48Å | |
| C10 | O2 | sing | 1.35Å | 1.26Å | |
| C10 | O1 | doub | 1.22Å | 1.25Å | |
| O2 | HO2 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| OXT | C | O | 120.4° | 120.0° |
| OXT | C | CA | 118.2° | 120.0° |
| O | C | CA | 121.4° | 120.0° |
| C | O | HO | 109.5° | 120.0° |
| C | CA | N | 108.5° | 109.4° |
| C | CA | CB | 107.9° | 109.5° |
| C | CA | HA | 112.6° | 109.5° |
| N | CA | CB | 113.3° | 109.4° |
| N | CA | HA | 107.0° | 109.5° |
| CA | N | HN1 | 109.5° | 106.7° |
| CA | N | HN2 | 109.5° | 106.7° |
| CB | CA | HA | 107.7° | 109.5° |
| CA | CB | N4 | 106.0° | 109.5° |
| CA | CB | HB1 | 111.4° | 109.5° |
| CA | CB | HB2 | 110.6° | 109.5° |
| HN1 | N | HN2 | 109.5° | 106.7° |
| N4 | CB | HB1 | 111.4° | 109.4° |
| N4 | CB | HB2 | 110.6° | 109.5° |
| CB | N4 | C5 | 115.6° | 119.7° |
| CB | N4 | C3 | 123.2° | 119.7° |
| HB1 | CB | HB2 | 106.9° | 109.5° |
| C5 | N4 | C3 | 121.2° | 120.6° |
| N4 | C5 | O8 | 118.6° | 119.5° |
| N4 | C5 | N6 | 119.1° | 120.9° |
| N4 | C3 | C2 | 122.6° | 119.7° |
| N4 | C3 | H3 | 118.7° | 120.1° |
| O8 | C5 | N6 | 122.2° | 119.6° |
| C5 | N6 | C1 | 121.0° | 120.3° |
| C5 | N6 | C17 | 122.5° | 119.9° |
| C1 | N6 | C17 | 116.5° | 119.8° |
| N6 | C1 | O7 | 119.0° | 120.3° |
| N6 | C1 | C2 | 119.6° | 119.3° |
| N6 | C17 | C18 | 110.7° | 109.5° |
| N6 | C17 | H171 | 108.8° | 109.5° |
| N6 | C17 | H172 | 109.1° | 109.4° |
| O7 | C1 | C2 | 121.4° | 120.3° |
| C1 | C2 | C6 | 119.3° | 120.4° |
| C1 | C2 | C3 | 116.5° | 119.1° |
| C6 | C2 | C3 | 124.2° | 120.4° |
| C2 | C6 | H61 | 109.5° | 109.5° |
| C2 | C6 | H62 | 109.5° | 109.4° |
| C2 | C6 | H63 | 109.5° | 109.5° |
| C2 | C3 | H3 | 118.7° | 120.2° |
| H61 | C6 | H62 | 109.5° | 109.5° |
| H61 | C6 | H63 | 109.4° | 109.5° |
| H62 | C6 | H63 | 109.5° | 109.4° |
| C18 | C17 | H171 | 108.8° | 109.5° |
| C18 | C17 | H172 | 109.0° | 109.5° |
| C17 | C18 | C23 | 129.7° | 121.5° |
| C17 | C18 | C19 | 117.7° | 121.4° |
| H171 | C17 | H172 | 110.4° | 109.5° |
| C23 | C18 | C19 | 112.6° | 117.1° |
| C18 | C23 | C22 | 115.6° | 119.2° |
| C18 | C23 | H23 | 122.2° | 120.4° |
| C18 | C19 | S20 | 108.0° | 101.8° |
| C18 | C19 | C10 | 128.6° | 129.1° |
| C22 | C23 | H23 | 122.2° | 120.4° |
| C23 | C22 | S20 | 108.0° | 103.2° |
| C23 | C22 | H22 | 126.0° | 128.4° |
| S20 | C22 | H22 | 126.0° | 128.4° |
| C22 | S20 | C19 | 95.8° | 98.7° |
| S20 | C19 | C10 | 123.4° | 129.1° |
| C19 | C10 | O2 | 121.4° | 120.0° |
| C19 | C10 | O1 | 114.3° | 120.0° |
| O2 | C10 | O1 | 124.3° | 120.0° |
| C10 | O2 | HO2 | 109.5° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| OXT | C | O | CA | 179.3° | 180.0° |
| OXT | C | O | HO | 0.0° | 0.0° |
| OXT | C | CA | N | 0.3° | 20.0° |
| OXT | C | CA | CB | 122.8° | 99.9° |
| OXT | C | CA | HA | 118.5° | 140.0° |
| O | C | CA | N | 179.0° | 160.0° |
| O | C | CA | CB | 57.9° | 80.0° |
| O | C | CA | HA | 60.7° | 40.1° |
| CA | C | O | HO | 179.3° | 180.0° |
| C | CA | N | CB | 119.8° | 120.0° |
| C | CA | N | HA | 121.7° | 120.0° |
| C | CA | CB | HA | 121.7° | 120.1° |
| C | CA | N | HN1 | 140.9° | 53.8° |
| C | CA | N | HN2 | 99.1° | 60.0° |
| C | CA | CB | N4 | 170.7° | 175.0° |
| C | CA | CB | HB1 | 68.0° | 65.1° |
| C | CA | CB | HB2 | 50.7° | 55.0° |
| N | CA | CB | HA | 118.1° | 120.0° |
| CA | N | HN1 | HN2 | 120.0° | 113.8° |
| N | CA | CB | N4 | 50.5° | 55.0° |
| N | CA | CB | HB1 | 171.8° | 175.0° |
| N | CA | CB | HB2 | 69.5° | 65.0° |
| CB | CA | N | HN1 | 99.3° | 173.8° |
| CB | CA | N | HN2 | 20.7° | 60.0° |
| CA | CB | N4 | HB1 | 121.3° | 120.0° |
| CA | CB | N4 | HB2 | 120.0° | 120.0° |
| CA | CB | HB1 | HB2 | 120.9° | 120.0° |
| CA | CB | N4 | C5 | 78.1° | 89.9° |
| CA | CB | N4 | C3 | 101.8° | 90.0° |
| HA | CA | N | HN1 | 19.2° | 66.2° |
| HA | CA | N | HN2 | 139.2° | 180.0° |
| HA | CA | CB | N4 | 67.6° | 65.0° |
| HA | CA | CB | HB1 | 53.7° | 55.0° |
| HA | CA | CB | HB2 | 172.4° | 175.0° |
| N4 | CB | HB1 | HB2 | 120.9° | 120.0° |
| CB | N4 | C5 | C3 | 179.9° | 180.0° |
| CB | N4 | C5 | O8 | 1.4° | 0.0° |
| CB | N4 | C5 | N6 | 178.2° | 180.0° |
| CB | N4 | C3 | C2 | 178.1° | 180.0° |
| CB | N4 | C3 | H3 | 1.9° | 0.0° |
| HB1 | CB | N4 | C5 | 43.2° | 30.0° |
| HB1 | CB | N4 | C3 | 136.9° | 150.0° |
| HB2 | CB | N4 | C5 | 161.9° | 150.0° |
| HB2 | CB | N4 | C3 | 18.2° | 30.0° |
| N4 | C5 | O8 | N6 | 179.6° | 180.0° |
| N4 | C5 | N6 | C1 | 1.5° | 0.2° |
| N4 | C5 | N6 | C17 | 176.7° | 180.0° |
| C5 | N4 | C3 | C2 | 1.8° | 0.1° |
| C5 | N4 | C3 | H3 | 178.2° | 180.0° |
| C3 | N4 | C5 | O8 | 178.7° | 180.0° |
| C3 | N4 | C5 | N6 | 1.7° | 0.0° |
| N4 | C3 | C2 | C1 | 1.5° | 0.3° |
| N4 | C3 | C2 | C6 | 179.9° | 180.0° |
| N4 | C3 | C2 | H3 | 180.0° | 179.9° |
| O8 | C5 | N6 | C1 | 178.9° | 179.8° |
| O8 | C5 | N6 | C17 | 2.9° | 0.0° |
| C5 | N6 | C1 | C17 | 178.3° | 179.7° |
| C5 | N6 | C1 | O7 | 179.4° | 180.0° |
| C5 | N6 | C1 | C2 | 1.4° | 0.5° |
| C5 | N6 | C17 | C18 | 73.3° | 86.4° |
| C5 | N6 | C17 | H171 | 167.2° | 153.6° |
| C5 | N6 | C17 | H172 | 46.7° | 33.6° |
| N6 | C1 | O7 | C2 | 178.0° | 179.5° |
| N6 | C1 | C2 | C6 | 179.9° | 179.8° |
| N6 | C1 | C2 | C3 | 1.3° | 0.5° |
| C1 | N6 | C17 | C18 | 108.4° | 93.4° |
| C1 | N6 | C17 | H171 | 11.1° | 26.6° |
| C1 | N6 | C17 | H172 | 131.6° | 146.7° |
| C17 | N6 | C1 | O7 | 1.1° | 0.3° |
| C17 | N6 | C1 | C2 | 177.0° | 179.8° |
| N6 | C17 | C18 | H171 | 119.5° | 120.0° |
| N6 | C17 | C18 | H172 | 120.0° | 119.9° |
| N6 | C17 | H171 | H172 | 119.7° | 120.0° |
| N6 | C17 | C18 | C23 | 20.3° | 5.8° |
| N6 | C17 | C18 | C19 | 161.2° | 174.5° |
| O7 | C1 | C2 | C6 | 2.1° | 0.3° |
| O7 | C1 | C2 | C3 | 179.3° | 180.0° |
| C1 | C2 | C6 | C3 | 178.5° | 179.7° |
| C1 | C2 | C6 | H61 | 143.5° | 90.3° |
| C1 | C2 | C6 | H62 | 23.5° | 29.8° |
| C1 | C2 | C6 | H63 | 96.5° | 149.7° |
| C1 | C2 | C3 | H3 | 178.4° | 179.8° |
| C2 | C6 | H61 | H62 | 120.0° | 120.0° |
| C2 | C6 | H61 | H63 | 120.0° | 120.0° |
| C2 | C6 | H62 | H63 | 120.0° | 119.9° |
| C6 | C2 | C3 | H3 | 0.1° | 0.0° |
| C3 | C2 | C6 | H61 | 38.1° | 90.0° |
| C3 | C2 | C6 | H62 | 158.1° | 150.0° |
| C3 | C2 | C6 | H63 | 81.9° | 30.1° |
| H61 | C6 | H62 | H63 | 120.0° | 120.0° |
| C18 | C17 | H171 | H172 | 119.6° | 120.0° |
| C17 | C18 | C23 | C19 | 178.6° | 179.7° |
| C17 | C18 | C23 | C22 | 178.9° | 180.0° |
| C17 | C18 | C23 | H23 | 1.1° | 0.1° |
| C17 | C18 | C19 | S20 | 179.1° | 179.9° |
| C17 | C18 | C19 | C10 | 1.3° | 0.2° |
| H171 | C17 | C18 | C23 | 99.2° | 114.3° |
| H171 | C17 | C18 | C19 | 79.3° | 65.5° |
| H172 | C17 | C18 | C23 | 140.3° | 125.7° |
| H172 | C17 | C18 | C19 | 41.2° | 54.6° |
| C18 | C23 | C22 | H23 | 180.0° | 179.9° |
| C18 | C23 | C22 | S20 | 0.2° | 0.0° |
| C18 | C23 | C22 | H22 | 179.8° | 179.9° |
| C23 | C18 | C19 | S20 | 0.4° | 0.3° |
| C23 | C18 | C19 | C10 | 179.9° | 179.9° |
| C19 | C18 | C23 | C22 | 0.4° | 0.3° |
| C19 | C18 | C23 | H23 | 179.6° | 179.8° |
| C18 | C19 | S20 | C22 | 0.2° | 0.3° |
| C18 | C19 | S20 | C10 | 179.6° | 179.8° |
| C18 | C19 | C10 | O2 | 24.8° | 175.1° |
| C18 | C19 | C10 | O1 | 157.8° | 5.0° |
| C23 | C22 | S20 | H22 | 180.0° | 180.0° |
| C23 | C22 | S20 | C19 | 0.0° | 0.1° |
| H23 | C23 | C22 | S20 | 179.8° | 179.9° |
| H23 | C23 | C22 | H22 | 0.2° | 0.0° |
| C22 | S20 | C19 | C10 | 179.8° | 180.0° |
| H22 | C22 | S20 | C19 | 180.0° | 179.9° |
| S20 | C19 | C10 | O2 | 155.7° | 5.2° |
| S20 | C19 | C10 | O1 | 21.7° | 174.7° |
| C19 | C10 | O2 | O1 | 177.2° | 179.9° |
| C19 | C10 | O2 | HO2 | 177.2° | 180.0° |
| O1 | C10 | O2 | HO2 | 0.0° | 0.0° |
