4NH
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | sing | 1.53Å | 1.54Å | |
| C1 | H11A | sing | 1.09Å | 1.10Å | |
| C1 | H12 | sing | 1.09Å | 1.10Å | |
| C1 | H13 | sing | 1.09Å | 1.10Å | |
| C2 | C3 | sing | 1.53Å | 1.56Å | |
| C2 | S1 | sing | 1.82Å | 1.85Å | |
| C2 | C17 | sing | 1.53Å | 1.54Å | |
| C3 | N1 | sing | 1.47Å | 1.52Å | |
| C3 | C16 | sing | 1.51Å | 1.52Å | |
| C3 | H3 | sing | 1.09Å | 1.10Å | |
| N1 | C4 | sing | 1.46Å | 1.52Å | |
| N1 | S2 | sing | 1.66Å | 1.76Å | |
| C4 | C5 | sing | 1.53Å | 1.52Å | |
| C4 | H41 | sing | 1.09Å | 1.10Å | |
| C4 | H42 | sing | 1.09Å | 1.10Å | |
| C5 | S1 | sing | 1.82Å | 1.81Å | |
| C5 | H51 | sing | 1.09Å | 1.10Å | |
| C5 | H52 | sing | 1.09Å | 1.10Å | |
| S2 | O1 | doub | 1.42Å | 1.45Å | |
| S2 | O2 | doub | 1.42Å | 1.45Å | |
| S2 | C6 | sing | 1.76Å | 1.77Å | |
| C6 | C7 | sing | 1.38Å | 1.39Å | Aromatic |
| C6 | C11 | doub | 1.38Å | 1.39Å | Aromatic |
| C7 | C8 | doub | 1.38Å | 1.40Å | Aromatic |
| C7 | H7 | sing | 1.08Å | 1.08Å | |
| C8 | C9 | sing | 1.39Å | 1.40Å | Aromatic |
| C8 | H8 | sing | 1.08Å | 1.08Å | |
| C9 | C10 | doub | 1.39Å | 1.40Å | Aromatic |
| C9 | O3 | sing | 1.36Å | 1.37Å | |
| C10 | C11 | sing | 1.38Å | 1.39Å | Aromatic |
| C10 | H10 | sing | 1.08Å | 1.08Å | |
| C11 | H11 | sing | 1.08Å | 1.08Å | |
| O3 | C12 | sing | 1.43Å | 1.43Å | |
| C12 | C13 | sing | 1.47Å | 1.47Å | |
| C12 | H121 | sing | 1.09Å | 1.10Å | |
| C12 | H122 | sing | 1.09Å | 1.10Å | |
| C13 | C14 | trip | 1.17Å | 1.20Å | |
| C14 | C15 | sing | 1.47Å | 1.46Å | |
| C15 | N2 | sing | 1.47Å | 1.48Å | |
| C15 | H151 | sing | 1.09Å | 1.10Å | |
| C15 | H152 | sing | 1.09Å | 1.10Å | |
| N2 | HN21 | sing | 1.01Å | 1.00Å | |
| N2 | HN22 | sing | 1.01Å | 1.00Å | |
| C16 | O4 | doub | 1.21Å | 1.23Å | |
| C16 | N3 | sing | 1.35Å | 1.38Å | |
| N3 | O5 | sing | 1.42Å | 1.40Å | |
| N3 | HN3 | sing | 0.97Å | 1.00Å | |
| O5 | HO5 | sing | 0.97Å | 0.95Å | |
| C17 | H171 | sing | 1.09Å | 1.10Å | |
| C17 | H172 | sing | 1.09Å | 1.10Å | |
| C17 | H173 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C1 | H11A | 109.5° | 109.5° |
| C2 | C1 | H12 | 109.4° | 109.4° |
| C2 | C1 | H13 | 109.5° | 109.4° |
| C1 | C2 | C3 | 110.7° | 109.5° |
| C1 | C2 | S1 | 105.2° | 109.5° |
| C1 | C2 | C17 | 108.8° | 109.5° |
| H11A | C1 | H12 | 109.5° | 109.5° |
| H11A | C1 | H13 | 109.5° | 109.5° |
| H12 | C1 | H13 | 109.5° | 109.5° |
| C3 | C2 | S1 | 109.5° | 109.2° |
| C3 | C2 | C17 | 114.3° | 109.5° |
| C2 | C3 | N1 | 111.3° | 109.5° |
| C2 | C3 | C16 | 110.4° | 109.5° |
| C2 | C3 | H3 | 108.1° | 109.5° |
| S1 | C2 | C17 | 107.8° | 109.5° |
| C2 | S1 | C5 | 99.2° | 99.7° |
| C2 | C17 | H171 | 109.4° | 109.5° |
| C2 | C17 | H172 | 109.4° | 109.5° |
| C2 | C17 | H173 | 109.5° | 109.5° |
| N1 | C3 | C16 | 111.2° | 109.4° |
| N1 | C3 | H3 | 107.3° | 109.4° |
| C3 | N1 | C4 | 116.4° | 120.5° |
| C3 | N1 | S2 | 124.3° | 119.8° |
| C16 | C3 | H3 | 108.3° | 109.5° |
| C3 | C16 | O4 | 123.1° | 120.0° |
| C3 | C16 | N3 | 112.6° | 120.0° |
| C4 | N1 | S2 | 119.3° | 119.7° |
| N1 | C4 | C5 | 111.2° | 109.5° |
| N1 | C4 | H41 | 108.5° | 109.4° |
| N1 | C4 | H42 | 108.9° | 109.5° |
| N1 | S2 | O1 | 111.3° | 105.8° |
| N1 | S2 | O2 | 108.3° | 105.7° |
| N1 | S2 | C6 | 102.3° | 107.4° |
| C5 | C4 | H41 | 108.5° | 109.5° |
| C5 | C4 | H42 | 108.9° | 109.5° |
| C4 | C5 | S1 | 110.7° | 109.2° |
| C4 | C5 | H51 | 108.8° | 109.5° |
| C4 | C5 | H52 | 109.1° | 109.5° |
| H41 | C4 | H42 | 110.9° | 109.5° |
| S1 | C5 | H51 | 108.8° | 109.5° |
| S1 | C5 | H52 | 109.1° | 109.5° |
| H51 | C5 | H52 | 110.4° | 109.5° |
| O1 | S2 | O2 | 120.3° | 125.4° |
| O1 | S2 | C6 | 104.8° | 105.8° |
| O2 | S2 | C6 | 108.2° | 105.7° |
| S2 | C6 | C7 | 120.4° | 119.9° |
| S2 | C6 | C11 | 118.6° | 120.0° |
| C7 | C6 | C11 | 121.1° | 120.1° |
| C6 | C7 | C8 | 119.4° | 120.0° |
| C6 | C7 | H7 | 120.3° | 120.0° |
| C6 | C11 | C10 | 119.2° | 120.1° |
| C6 | C11 | H11 | 120.4° | 119.9° |
| C8 | C7 | H7 | 120.3° | 120.0° |
| C7 | C8 | C9 | 120.4° | 120.0° |
| C7 | C8 | H8 | 119.8° | 120.0° |
| C9 | C8 | H8 | 119.8° | 120.0° |
| C8 | C9 | C10 | 119.3° | 119.9° |
| C8 | C9 | O3 | 126.1° | 120.1° |
| C10 | C9 | O3 | 114.6° | 120.0° |
| C9 | C10 | C11 | 120.7° | 119.9° |
| C9 | C10 | H10 | 119.7° | 120.1° |
| C9 | O3 | C12 | 118.7° | 106.8° |
| C11 | C10 | H10 | 119.6° | 120.0° |
| C10 | C11 | H11 | 120.4° | 120.0° |
| O3 | C12 | C13 | 111.4° | 109.5° |
| O3 | C12 | H121 | 108.4° | 109.5° |
| O3 | C12 | H122 | 108.8° | 109.5° |
| C13 | C12 | H121 | 108.4° | 109.5° |
| C13 | C12 | H122 | 108.8° | 109.5° |
| C12 | C13 | C14 | 180.0° | 180.0° |
| H121 | C12 | H122 | 111.0° | 109.5° |
| C13 | C14 | C15 | 180.0° | 180.0° |
| C14 | C15 | N2 | 109.6° | 109.5° |
| C14 | C15 | H151 | 109.4° | 109.5° |
| C14 | C15 | H152 | 109.4° | 109.4° |
| N2 | C15 | H151 | 109.4° | 109.5° |
| N2 | C15 | H152 | 109.5° | 109.5° |
| C15 | N2 | HN21 | 109.5° | 106.7° |
| C15 | N2 | HN22 | 109.5° | 106.7° |
| H151 | C15 | H152 | 109.5° | 109.5° |
| HN21 | N2 | HN22 | 109.5° | 106.7° |
| O4 | C16 | N3 | 124.3° | 120.0° |
| C16 | N3 | O5 | 115.8° | 120.0° |
| C16 | N3 | HN3 | 122.1° | 120.0° |
| O5 | N3 | HN3 | 122.1° | 120.0° |
| N3 | O5 | HO5 | 109.5° | 106.8° |
| H171 | C17 | H172 | 109.5° | 109.4° |
| H171 | C17 | H173 | 109.5° | 109.5° |
| H172 | C17 | H173 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C1 | H11A | H12 | 120.0° | 120.0° |
| C2 | C1 | H11A | H13 | 120.0° | 119.9° |
| C2 | C1 | H12 | H13 | 120.0° | 120.0° |
| C1 | C2 | C3 | S1 | 115.6° | 119.9° |
| C1 | C2 | C3 | C17 | 123.3° | 120.1° |
| C1 | C2 | S1 | C17 | 116.0° | 120.2° |
| C1 | C2 | C3 | N1 | 174.2° | 60.6° |
| C1 | C2 | C3 | C16 | 50.1° | 59.4° |
| C1 | C2 | C3 | H3 | 68.2° | 179.4° |
| C1 | C2 | S1 | C5 | 175.3° | 62.5° |
| C1 | C2 | C17 | H171 | 50.7° | 60.0° |
| C1 | C2 | C17 | H172 | 69.4° | 180.0° |
| C1 | C2 | C17 | H173 | 170.7° | 60.0° |
| H11A | C1 | H12 | H13 | 120.0° | 120.1° |
| H11A | C1 | C2 | C3 | 6.3° | 68.1° |
| H11A | C1 | C2 | S1 | 124.6° | 172.1° |
| H11A | C1 | C2 | C17 | 120.1° | 52.0° |
| H12 | C1 | C2 | C3 | 126.3° | 51.9° |
| H12 | C1 | C2 | S1 | 115.4° | 67.9° |
| H12 | C1 | C2 | C17 | 0.1° | 172.0° |
| H13 | C1 | C2 | C3 | 113.7° | 171.9° |
| H13 | C1 | C2 | S1 | 4.6° | 52.2° |
| H13 | C1 | C2 | C17 | 119.8° | 68.0° |
| C3 | C2 | S1 | C17 | 124.9° | 119.9° |
| C2 | C3 | N1 | C16 | 123.6° | 120.0° |
| C2 | C3 | N1 | H3 | 118.1° | 120.0° |
| C2 | C3 | C16 | H3 | 118.2° | 120.1° |
| C2 | C3 | N1 | C4 | 59.6° | 62.8° |
| C2 | C3 | N1 | S2 | 120.3° | 117.2° |
| C3 | C2 | S1 | C5 | 56.2° | 57.5° |
| C2 | C3 | C16 | O4 | 57.2° | 48.9° |
| C2 | C3 | C16 | N3 | 122.9° | 131.1° |
| C3 | C2 | C17 | H171 | 175.1° | 179.8° |
| C3 | C2 | C17 | H172 | 55.0° | 59.9° |
| C3 | C2 | C17 | H173 | 65.0° | 60.1° |
| S1 | C2 | C3 | N1 | 58.6° | 59.3° |
| S1 | C2 | C3 | C16 | 65.5° | 179.3° |
| S1 | C2 | C3 | H3 | 176.2° | 60.6° |
| C2 | S1 | C5 | C4 | 58.5° | 57.5° |
| C2 | S1 | C5 | H51 | 61.0° | 177.4° |
| C2 | S1 | C5 | H52 | 178.6° | 62.5° |
| S1 | C2 | C17 | H171 | 62.9° | 60.1° |
| S1 | C2 | C17 | H172 | 177.0° | 59.9° |
| S1 | C2 | C17 | H173 | 57.0° | 179.8° |
| C17 | C2 | C3 | N1 | 62.5° | 179.2° |
| C17 | C2 | C3 | C16 | 173.5° | 60.8° |
| C17 | C2 | C3 | H3 | 55.2° | 59.3° |
| C17 | C2 | S1 | C5 | 68.7° | 177.4° |
| C2 | C17 | H171 | H172 | 120.0° | 120.0° |
| C2 | C17 | H171 | H173 | 120.0° | 120.0° |
| C2 | C17 | H172 | H173 | 120.0° | 120.0° |
| N1 | C3 | C16 | H3 | 117.6° | 119.9° |
| C3 | N1 | C4 | S2 | 180.0° | 180.0° |
| C3 | N1 | C4 | C5 | 61.2° | 62.8° |
| C3 | N1 | C4 | H41 | 179.6° | 57.1° |
| C3 | N1 | C4 | H42 | 58.8° | 177.1° |
| C3 | N1 | S2 | O1 | 150.6° | 160.3° |
| C3 | N1 | S2 | O2 | 16.1° | 25.5° |
| C3 | N1 | S2 | C6 | 98.0° | 87.1° |
| N1 | C3 | C16 | O4 | 67.0° | 71.1° |
| N1 | C3 | C16 | N3 | 113.0° | 108.9° |
| C16 | C3 | N1 | C4 | 64.0° | 177.1° |
| C16 | C3 | N1 | S2 | 116.0° | 2.8° |
| C3 | C16 | O4 | N3 | 180.0° | 180.0° |
| C3 | C16 | N3 | O5 | 180.0° | 180.0° |
| C3 | C16 | N3 | HN3 | 0.0° | 0.0° |
| H3 | C3 | N1 | C4 | 177.8° | 57.2° |
| H3 | C3 | N1 | S2 | 2.2° | 122.8° |
| H3 | C3 | C16 | O4 | 175.4° | 168.9° |
| H3 | C3 | C16 | N3 | 4.6° | 11.0° |
| N1 | C4 | C5 | H41 | 119.2° | 120.0° |
| N1 | C4 | C5 | H42 | 120.0° | 120.1° |
| N1 | C4 | H41 | H42 | 119.5° | 120.0° |
| N1 | C4 | C5 | S1 | 62.4° | 59.3° |
| N1 | C4 | C5 | H51 | 57.1° | 179.2° |
| N1 | C4 | C5 | H52 | 177.6° | 60.6° |
| C4 | N1 | S2 | O1 | 29.4° | 19.7° |
| C4 | N1 | S2 | O2 | 163.8° | 154.5° |
| C4 | N1 | S2 | C6 | 82.0° | 92.9° |
| S2 | N1 | C4 | C5 | 118.8° | 117.2° |
| S2 | N1 | C4 | H41 | 0.5° | 122.8° |
| S2 | N1 | C4 | H42 | 121.2° | 2.9° |
| N1 | S2 | O1 | O2 | 128.3° | 123.1° |
| N1 | S2 | O1 | C6 | 109.8° | 113.8° |
| N1 | S2 | O2 | C6 | 110.2° | 113.7° |
| N1 | S2 | C6 | C7 | 83.1° | 67.9° |
| N1 | S2 | C6 | C11 | 96.9° | 112.4° |
| C5 | C4 | H41 | H42 | 119.5° | 120.0° |
| C4 | C5 | S1 | H51 | 119.5° | 119.9° |
| C4 | C5 | S1 | H52 | 120.0° | 120.0° |
| C4 | C5 | H51 | H52 | 119.7° | 120.2° |
| H41 | C4 | C5 | S1 | 178.3° | 60.6° |
| H41 | C4 | C5 | H51 | 62.2° | 59.3° |
| H41 | C4 | C5 | H52 | 58.3° | 179.4° |
| H42 | C4 | C5 | S1 | 57.6° | 179.4° |
| H42 | C4 | C5 | H51 | 177.1° | 60.7° |
| H42 | C4 | C5 | H52 | 62.4° | 59.4° |
| S1 | C5 | H51 | H52 | 119.7° | 120.1° |
| O1 | S2 | O2 | C6 | 120.2° | 123.2° |
| O1 | S2 | C6 | C7 | 33.2° | 44.7° |
| O1 | S2 | C6 | C11 | 146.8° | 135.0° |
| O2 | S2 | C6 | C7 | 162.7° | 179.5° |
| O2 | S2 | C6 | C11 | 17.3° | 0.2° |
| S2 | C6 | C7 | C11 | 180.0° | 179.7° |
| S2 | C6 | C7 | C8 | 180.0° | 179.7° |
| S2 | C6 | C7 | H7 | 0.0° | 0.2° |
| S2 | C6 | C11 | C10 | 180.0° | 180.0° |
| S2 | C6 | C11 | H11 | 0.0° | 0.0° |
| C6 | C7 | C8 | H7 | 180.0° | 179.5° |
| C6 | C7 | C8 | C9 | 0.1° | 0.5° |
| C6 | C7 | C8 | H8 | 179.9° | 179.7° |
| C7 | C6 | C11 | C10 | 0.0° | 0.3° |
| C7 | C6 | C11 | H11 | 180.0° | 179.7° |
| C11 | C6 | C7 | C8 | 0.0° | 0.5° |
| C11 | C6 | C7 | H7 | 180.0° | 179.9° |
| C6 | C11 | C10 | C9 | 0.0° | 0.0° |
| C6 | C11 | C10 | H11 | 180.0° | 179.9° |
| C6 | C11 | C10 | H10 | 180.0° | 179.9° |
| C7 | C8 | C9 | H8 | 180.0° | 179.7° |
| C7 | C8 | C9 | C10 | 0.1° | 0.3° |
| C7 | C8 | C9 | O3 | 180.0° | 179.8° |
| H7 | C7 | C8 | C9 | 179.9° | 179.9° |
| H7 | C7 | C8 | H8 | 0.1° | 0.2° |
| C8 | C9 | C10 | O3 | 179.9° | 180.0° |
| C8 | C9 | C10 | C11 | 0.0° | 0.0° |
| C8 | C9 | C10 | H10 | 179.9° | 179.9° |
| C8 | C9 | O3 | C12 | 24.9° | 0.0° |
| H8 | C8 | C9 | C10 | 179.9° | 180.0° |
| H8 | C8 | C9 | O3 | 0.0° | 0.0° |
| C9 | C10 | C11 | H10 | 180.0° | 179.9° |
| C9 | C10 | C11 | H11 | 180.0° | 180.0° |
| C10 | C9 | O3 | C12 | 155.2° | 180.0° |
| O3 | C9 | C10 | C11 | 180.0° | 179.9° |
| O3 | C9 | C10 | H10 | 0.0° | 0.0° |
| C9 | O3 | C12 | C13 | 69.7° | 180.0° |
| C9 | O3 | C12 | H121 | 171.1° | 59.9° |
| C9 | O3 | C12 | H122 | 50.3° | 60.1° |
| H10 | C10 | C11 | H11 | 0.0° | 0.1° |
| O3 | C12 | C13 | H121 | 119.2° | 120.0° |
| O3 | C12 | C13 | H122 | 120.0° | 120.0° |
| O3 | C12 | H121 | H122 | 119.5° | 120.0° |
| O3 | C12 | C13 | C14 | 21.7° | 109.9° |
| C13 | C12 | H121 | H122 | 119.5° | 120.0° |
| C12 | C13 | C14 | C15 | 166.8° | 162.8° |
| H121 | C12 | C13 | C14 | 140.9° | 130.1° |
| H122 | C12 | C13 | C14 | 98.3° | 10.1° |
| C13 | C14 | C15 | N2 | 95.4° | 127.1° |
| C13 | C14 | C15 | H151 | 144.6° | 112.9° |
| C13 | C14 | C15 | H152 | 24.6° | 7.1° |
| C14 | C15 | N2 | H151 | 120.0° | 120.0° |
| C14 | C15 | N2 | H152 | 120.0° | 120.0° |
| C14 | C15 | H151 | H152 | 119.9° | 120.0° |
| C14 | C15 | N2 | HN21 | 135.8° | 180.0° |
| C14 | C15 | N2 | HN22 | 104.2° | 66.2° |
| N2 | C15 | H151 | H152 | 120.0° | 120.0° |
| C15 | N2 | HN21 | HN22 | 120.0° | 113.8° |
| H151 | C15 | N2 | HN21 | 15.8° | 60.0° |
| H151 | C15 | N2 | HN22 | 135.9° | 173.8° |
| H152 | C15 | N2 | HN21 | 104.2° | 60.0° |
| H152 | C15 | N2 | HN22 | 15.9° | 53.8° |
| O4 | C16 | N3 | O5 | 0.0° | 0.0° |
| O4 | C16 | N3 | HN3 | 180.0° | 180.0° |
| C16 | N3 | O5 | HN3 | 180.0° | 180.0° |
| C16 | N3 | O5 | HO5 | 115.0° | 180.0° |
| HN3 | N3 | O5 | HO5 | 65.0° | 0.0° |
| H171 | C17 | H172 | H173 | 120.0° | 120.0° |
