88W
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | sing | 1.53Å | 1.50Å | |
| C2 | N3 | sing | 1.46Å | 1.46Å | |
| N3 | C4 | sing | 1.35Å | 1.35Å | |
| N3 | H3 | sing | 0.97Å | 1.00Å | |
| C4 | O5 | doub | 1.22Å | 1.23Å | |
| C4 | N6 | sing | 1.35Å | 1.35Å | |
| N6 | C7 | sing | 1.46Å | 1.46Å | |
| C7 | C8 | sing | 1.53Å | 1.52Å | |
| C8 | C9 | sing | 1.51Å | 1.51Å | |
| C9 | O10 | doub | 1.21Å | 1.23Å | |
| C9 | N11 | sing | 1.35Å | 1.35Å | |
| N11 | C12 | sing | 1.40Å | 1.42Å | |
| C12 | C13 | sing | 1.39Å | 1.40Å | Aromatic |
| C12 | C17 | doub | 1.38Å | 1.40Å | Aromatic |
| C13 | C14 | doub | 1.36Å | 1.39Å | Aromatic |
| C14 | C15 | sing | 1.41Å | 1.40Å | Aromatic |
| C15 | C16 | doub | 1.40Å | 1.40Å | Aromatic |
| C15 | N20 | sing | 1.35Å | 1.39Å | Aromatic |
| C16 | C17 | sing | 1.39Å | 1.39Å | Aromatic |
| C16 | S18 | sing | 1.76Å | 1.74Å | Aromatic |
| S18 | C19 | sing | 1.71Å | 1.76Å | Aromatic |
| C19 | N20 | doub | 1.28Å | 1.31Å | Aromatic |
| C19 | C21 | sing | 1.51Å | 1.49Å | |
| C1 | H11C | sing | 1.09Å | 1.10Å | |
| C1 | H12C | sing | 1.09Å | 1.10Å | |
| C1 | H13C | sing | 1.09Å | 1.10Å | |
| C2 | H21 | sing | 1.09Å | 1.10Å | |
| C2 | H22 | sing | 1.09Å | 1.10Å | |
| N6 | H6 | sing | 0.97Å | 1.00Å | |
| C7 | H71C | sing | 1.09Å | 1.10Å | |
| C7 | H72C | sing | 1.09Å | 1.10Å | |
| C8 | H81 | sing | 1.09Å | 1.10Å | |
| C8 | H82 | sing | 1.09Å | 1.10Å | |
| N11 | H11 | sing | 0.97Å | 1.00Å | |
| C13 | H13 | sing | 1.08Å | 1.08Å | |
| C17 | H17 | sing | 1.08Å | 1.08Å | |
| C14 | H14 | sing | 1.08Å | 1.08Å | |
| C21 | H211 | sing | 1.09Å | 1.10Å | |
| C21 | H212 | sing | 1.09Å | 1.10Å | |
| C21 | H213 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C1 | C2 | N3 | 112.3° | 109.5° |
| C2 | C1 | H11C | 109.5° | 109.5° |
| C2 | C1 | H12C | 109.5° | 109.4° |
| C2 | C1 | H13C | 109.4° | 109.5° |
| C1 | C2 | H21 | 108.8° | 109.5° |
| C1 | C2 | H22 | 108.8° | 109.5° |
| C2 | N3 | C4 | 122.2° | 120.0° |
| C2 | N3 | H3 | 118.9° | 119.9° |
| N3 | C2 | H21 | 108.8° | 109.5° |
| N3 | C2 | H22 | 108.8° | 109.4° |
| C4 | N3 | H3 | 118.9° | 120.0° |
| N3 | C4 | O5 | 122.3° | 120.0° |
| N3 | C4 | N6 | 115.2° | 120.0° |
| O5 | C4 | N6 | 122.5° | 120.0° |
| C4 | N6 | C7 | 122.9° | 120.0° |
| C4 | N6 | H6 | 118.5° | 120.0° |
| N6 | C7 | C8 | 112.1° | 109.5° |
| C7 | N6 | H6 | 118.6° | 120.0° |
| N6 | C7 | H71C | 108.8° | 109.5° |
| N6 | C7 | H72C | 108.8° | 109.5° |
| C7 | C8 | C9 | 112.9° | 109.5° |
| C8 | C7 | H71C | 108.8° | 109.4° |
| C8 | C7 | H72C | 108.8° | 109.5° |
| C7 | C8 | H81 | 108.6° | 109.4° |
| C7 | C8 | H82 | 108.6° | 109.5° |
| C8 | C9 | O10 | 121.7° | 120.0° |
| C8 | C9 | N11 | 114.3° | 120.0° |
| C9 | C8 | H81 | 108.6° | 109.5° |
| C9 | C8 | H82 | 108.6° | 109.5° |
| O10 | C9 | N11 | 124.0° | 120.0° |
| C9 | N11 | C12 | 128.4° | 120.0° |
| C9 | N11 | H11 | 115.8° | 120.0° |
| N11 | C12 | C13 | 119.0° | 120.0° |
| N11 | C12 | C17 | 120.7° | 120.1° |
| C12 | N11 | H11 | 115.8° | 120.0° |
| C13 | C12 | C17 | 120.3° | 119.9° |
| C12 | C13 | C14 | 120.8° | 120.7° |
| C12 | C13 | H13 | 119.6° | 119.6° |
| C12 | C17 | C16 | 118.3° | 119.9° |
| C12 | C17 | H17 | 120.9° | 120.0° |
| C13 | C14 | C15 | 119.6° | 120.5° |
| C14 | C13 | H13 | 119.6° | 119.7° |
| C13 | C14 | H14 | 120.2° | 119.7° |
| C14 | C15 | C16 | 119.0° | 118.6° |
| C14 | C15 | N20 | 126.1° | 129.6° |
| C15 | C14 | H14 | 120.2° | 119.8° |
| C16 | C15 | N20 | 114.9° | 111.8° |
| C15 | C16 | C17 | 122.0° | 120.3° |
| C15 | C16 | S18 | 109.7° | 108.0° |
| C15 | N20 | C19 | 111.3° | 117.9° |
| C17 | C16 | S18 | 128.3° | 131.6° |
| C16 | C17 | H17 | 120.8° | 120.0° |
| C16 | S18 | C19 | 89.2° | 90.8° |
| S18 | C19 | N20 | 115.0° | 111.5° |
| S18 | C19 | C21 | 120.3° | 124.2° |
| N20 | C19 | C21 | 124.7° | 124.2° |
| C19 | C21 | H211 | 109.5° | 109.5° |
| C19 | C21 | H212 | 109.4° | 109.5° |
| C19 | C21 | H213 | 109.5° | 109.5° |
| H11C | C1 | H12C | 109.4° | 109.5° |
| H11C | C1 | H13C | 109.5° | 109.5° |
| H12C | C1 | H13C | 109.5° | 109.5° |
| H21 | C2 | H22 | 109.4° | 109.4° |
| H71C | C7 | H72C | 109.5° | 109.5° |
| H81 | C8 | H82 | 109.5° | 109.4° |
| H211 | C21 | H212 | 109.5° | 109.4° |
| H211 | C21 | H213 | 109.5° | 109.4° |
| H212 | C21 | H213 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C1 | C2 | N3 | H21 | 120.5° | 120.0° |
| C1 | C2 | N3 | H22 | 120.5° | 120.0° |
| C1 | C2 | N3 | C4 | 105.6° | 180.0° |
| C1 | C2 | N3 | H3 | 74.4° | 0.0° |
| C2 | C1 | H11C | H12C | 120.0° | 120.0° |
| C2 | C1 | H11C | H13C | 120.0° | 120.0° |
| C2 | C1 | H12C | H13C | 120.0° | 120.0° |
| C1 | C2 | H21 | H22 | 118.7° | 120.0° |
| C2 | N3 | C4 | H3 | 180.0° | 180.0° |
| C2 | N3 | C4 | O5 | 5.3° | 0.0° |
| C2 | N3 | C4 | N6 | 174.7° | 180.0° |
| N3 | C2 | C1 | H11C | 180.0° | 60.0° |
| N3 | C2 | C1 | H12C | 60.0° | 60.0° |
| N3 | C2 | C1 | H13C | 60.0° | 179.9° |
| N3 | C2 | H21 | H22 | 118.7° | 120.0° |
| N3 | C4 | O5 | N6 | 180.0° | 180.0° |
| N3 | C4 | N6 | C7 | 176.3° | 180.0° |
| C4 | N3 | C2 | H21 | 133.9° | 59.9° |
| C4 | N3 | C2 | H22 | 14.8° | 60.0° |
| N3 | C4 | N6 | H6 | 3.6° | 0.0° |
| H3 | N3 | C4 | O5 | 174.7° | 180.0° |
| H3 | N3 | C4 | N6 | 5.3° | 0.0° |
| H3 | N3 | C2 | H21 | 46.1° | 120.0° |
| H3 | N3 | C2 | H22 | 165.2° | 120.0° |
| O5 | C4 | N6 | C7 | 3.6° | 0.0° |
| O5 | C4 | N6 | H6 | 176.4° | 180.0° |
| C4 | N6 | C7 | H6 | 180.0° | 180.0° |
| C4 | N6 | C7 | C8 | 93.2° | 180.0° |
| C4 | N6 | C7 | H71C | 146.4° | 60.1° |
| C4 | N6 | C7 | H72C | 27.2° | 60.0° |
| N6 | C7 | C8 | H71C | 120.4° | 120.0° |
| N6 | C7 | C8 | H72C | 120.4° | 120.0° |
| N6 | C7 | C8 | C9 | 62.9° | 180.0° |
| N6 | C7 | H71C | H72C | 118.8° | 120.1° |
| N6 | C7 | C8 | H81 | 176.6° | 60.0° |
| N6 | C7 | C8 | H82 | 57.6° | 59.9° |
| C7 | C8 | C9 | H81 | 120.5° | 120.0° |
| C7 | C8 | C9 | H82 | 120.5° | 120.0° |
| C7 | C8 | C9 | O10 | 16.0° | 0.0° |
| C7 | C8 | C9 | N11 | 162.9° | 180.0° |
| C8 | C7 | N6 | H6 | 86.8° | 0.0° |
| C8 | C7 | H71C | H72C | 118.8° | 120.0° |
| C7 | C8 | H81 | H82 | 118.5° | 120.0° |
| C8 | C9 | O10 | N11 | 178.8° | 180.0° |
| C8 | C9 | N11 | C12 | 178.1° | 175.4° |
| C9 | C8 | C7 | H71C | 57.5° | 60.0° |
| C9 | C8 | C7 | H72C | 176.7° | 60.0° |
| C9 | C8 | H81 | H82 | 118.4° | 120.0° |
| C8 | C9 | N11 | H11 | 1.9° | 4.6° |
| O10 | C9 | N11 | C12 | 3.0° | 4.6° |
| O10 | C9 | C8 | H81 | 136.5° | 120.0° |
| O10 | C9 | C8 | H82 | 104.5° | 120.0° |
| O10 | C9 | N11 | H11 | 177.0° | 175.4° |
| C9 | N11 | C12 | H11 | 180.0° | 180.0° |
| C9 | N11 | C12 | C13 | 140.2° | 144.9° |
| C9 | N11 | C12 | C17 | 36.0° | 35.1° |
| N11 | C9 | C8 | H81 | 42.4° | 60.0° |
| N11 | C9 | C8 | H82 | 76.6° | 60.0° |
| N11 | C12 | C13 | C17 | 176.2° | 180.0° |
| N11 | C12 | C13 | C14 | 173.1° | 179.9° |
| N11 | C12 | C17 | C16 | 174.3° | 179.7° |
| N11 | C12 | C13 | H13 | 6.8° | 0.0° |
| N11 | C12 | C17 | H17 | 5.7° | 0.0° |
| C12 | C13 | C14 | H13 | 180.0° | 180.0° |
| C12 | C13 | C14 | C15 | 1.9° | 0.1° |
| C13 | C12 | C17 | C16 | 1.8° | 0.3° |
| C13 | C12 | N11 | H11 | 39.8° | 35.1° |
| C13 | C12 | C17 | H17 | 178.2° | 180.0° |
| C12 | C13 | C14 | H14 | 178.2° | 179.7° |
| C17 | C12 | C13 | C14 | 3.1° | 0.0° |
| C12 | C17 | C16 | C15 | 0.6° | 0.5° |
| C12 | C17 | C16 | H17 | 180.0° | 179.7° |
| C12 | C17 | C16 | S18 | 178.1° | 179.9° |
| C17 | C12 | N11 | H11 | 144.0° | 144.9° |
| C17 | C12 | C13 | H13 | 176.9° | 180.0° |
| C13 | C14 | C15 | H14 | 180.0° | 179.7° |
| C13 | C14 | C15 | C16 | 0.5° | 0.3° |
| C13 | C14 | C15 | N20 | 178.3° | 179.7° |
| C14 | C15 | C16 | N20 | 178.0° | 180.0° |
| C14 | C15 | C16 | C17 | 1.8° | 0.6° |
| C14 | C15 | C16 | S18 | 177.1° | 180.0° |
| C14 | C15 | N20 | C19 | 176.7° | 180.0° |
| C15 | C14 | C13 | H13 | 178.2° | 180.0° |
| C15 | C16 | C17 | S18 | 178.7° | 179.3° |
| C15 | C16 | S18 | C19 | 0.3° | 0.0° |
| C16 | C15 | N20 | C19 | 1.1° | 0.0° |
| C15 | C16 | C17 | H17 | 179.4° | 179.8° |
| C16 | C15 | C14 | H14 | 179.4° | 180.0° |
| N20 | C15 | C16 | C17 | 179.8° | 179.5° |
| N20 | C15 | C16 | S18 | 0.9° | 0.0° |
| C15 | N20 | C19 | S18 | 0.9° | 0.0° |
| C15 | N20 | C19 | C21 | 177.6° | 180.0° |
| N20 | C15 | C14 | H14 | 1.7° | 0.1° |
| C17 | C16 | S18 | C19 | 179.1° | 179.4° |
| C16 | S18 | C19 | N20 | 0.3° | 0.0° |
| C16 | S18 | C19 | C21 | 178.2° | 180.0° |
| S18 | C16 | C17 | H17 | 1.9° | 0.4° |
| S18 | C19 | N20 | C21 | 178.5° | 179.9° |
| S18 | C19 | C21 | H211 | 0.0° | 90.0° |
| S18 | C19 | C21 | H212 | 120.0° | 30.0° |
| S18 | C19 | C21 | H213 | 120.0° | 150.1° |
| N20 | C19 | C21 | H211 | 178.4° | 90.1° |
| N20 | C19 | C21 | H212 | 58.4° | 150.0° |
| N20 | C19 | C21 | H213 | 61.6° | 29.9° |
| C19 | C21 | H211 | H212 | 120.0° | 120.0° |
| C19 | C21 | H211 | H213 | 120.0° | 120.0° |
| C19 | C21 | H212 | H213 | 120.0° | 120.1° |
| H11C | C1 | H12C | H13C | 120.0° | 120.0° |
| H11C | C1 | C2 | H21 | 59.5° | 60.1° |
| H11C | C1 | C2 | H22 | 59.6° | 180.0° |
| H12C | C1 | C2 | H21 | 60.4° | 180.0° |
| H12C | C1 | C2 | H22 | 179.5° | 60.0° |
| H13C | C1 | C2 | H21 | 179.6° | 60.0° |
| H13C | C1 | C2 | H22 | 60.5° | 60.0° |
| H6 | N6 | C7 | H71C | 33.6° | 120.0° |
| H6 | N6 | C7 | H72C | 152.9° | 120.0° |
| H71C | C7 | C8 | H81 | 63.0° | 180.0° |
| H71C | C7 | C8 | H82 | 178.0° | 60.0° |
| H72C | C7 | C8 | H81 | 56.2° | 60.0° |
| H72C | C7 | C8 | H82 | 62.8° | 180.0° |
| H13 | C13 | C14 | H14 | 1.8° | 0.3° |
| H211 | C21 | H212 | H213 | 120.0° | 120.0° |
