B90
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N1 | C2 | doub | 1.30Å | 1.34Å | Aromatic |
| N1 | N5 | sing | 1.40Å | 1.34Å | Aromatic |
| C2 | C3 | sing | 1.41Å | 1.47Å | Aromatic |
| C3 | C4 | doub | 1.41Å | 1.45Å | Aromatic |
| C3 | C6 | sing | 1.41Å | 1.41Å | Aromatic |
| C4 | N5 | sing | 1.37Å | 1.39Å | Aromatic |
| C4 | C9 | sing | 1.39Å | 1.38Å | Aromatic |
| C6 | C7 | doub | 1.39Å | 1.45Å | Aromatic |
| C6 | C14 | sing | 1.47Å | 1.48Å | |
| C7 | C8 | sing | 1.39Å | 1.44Å | Aromatic |
| C7 | C10 | sing | 1.51Å | 1.53Å | |
| C8 | C9 | doub | 1.38Å | 1.43Å | Aromatic |
| C14 | C15 | doub | 1.34Å | 1.35Å | |
| C15 | N16 | sing | 1.39Å | 1.49Å | |
| N16 | C17 | sing | 1.37Å | 1.35Å | Aromatic |
| N16 | C20 | sing | 1.38Å | 1.39Å | Aromatic |
| C17 | N18 | doub | 1.30Å | 1.35Å | Aromatic |
| N18 | C19 | sing | 1.35Å | 1.39Å | Aromatic |
| C19 | C20 | doub | 1.41Å | 1.41Å | Aromatic |
| C19 | C21 | sing | 1.40Å | 1.38Å | Aromatic |
| C20 | N24 | sing | 1.33Å | 1.36Å | Aromatic |
| C21 | N22 | doub | 1.33Å | 1.38Å | Aromatic |
| C21 | N25 | sing | 1.39Å | 1.38Å | |
| N22 | C23 | sing | 1.32Å | 1.35Å | Aromatic |
| C23 | N24 | doub | 1.32Å | 1.34Å | Aromatic |
| N25 | C26 | sing | 1.40Å | 1.38Å | |
| C26 | C27 | doub | 1.39Å | 1.42Å | Aromatic |
| C26 | C31 | sing | 1.39Å | 1.43Å | Aromatic |
| C27 | C28 | sing | 1.38Å | 1.41Å | Aromatic |
| C28 | C29 | doub | 1.38Å | 1.41Å | Aromatic |
| C29 | C30 | sing | 1.38Å | 1.42Å | Aromatic |
| C29 | P36 | sing | 1.81Å | 1.81Å | |
| C30 | C31 | doub | 1.38Å | 1.42Å | Aromatic |
| P36 | C37 | sing | 1.82Å | 1.84Å | |
| P36 | C41 | sing | 1.82Å | 1.86Å | |
| P36 | O45 | doub | 1.48Å | 1.47Å | |
| C2 | H2 | sing | 1.08Å | 1.08Å | |
| N5 | HN5 | sing | 0.97Å | 1.00Å | |
| C8 | H8 | sing | 1.08Å | 1.08Å | |
| C9 | H9 | sing | 1.08Å | 1.08Å | |
| C10 | H10 | sing | 1.09Å | 1.10Å | |
| C10 | H10A | sing | 1.09Å | 1.10Å | |
| C10 | H10B | sing | 1.09Å | 1.10Å | |
| C14 | H14 | sing | 1.08Å | 1.08Å | |
| C15 | H15 | sing | 1.08Å | 1.08Å | |
| C17 | H17 | sing | 1.08Å | 1.08Å | |
| C23 | H23 | sing | 1.08Å | 1.08Å | |
| N25 | HN25 | sing | 0.97Å | 1.00Å | |
| C27 | H27 | sing | 1.08Å | 1.08Å | |
| C28 | H28 | sing | 1.08Å | 1.08Å | |
| C30 | H30 | sing | 1.08Å | 1.08Å | |
| C31 | H31 | sing | 1.08Å | 1.08Å | |
| C37 | H37 | sing | 1.09Å | 1.10Å | |
| C37 | H37A | sing | 1.09Å | 1.10Å | |
| C37 | H37B | sing | 1.09Å | 1.10Å | |
| C41 | H41 | sing | 1.09Å | 1.10Å | |
| C41 | H41A | sing | 1.09Å | 1.10Å | |
| C41 | H41B | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | N1 | N5 | 111.3° | 109.7° |
| N1 | C2 | C3 | 105.8° | 108.6° |
| N1 | C2 | H2 | 127.1° | 125.7° |
| N1 | N5 | C4 | 112.2° | 108.0° |
| N1 | N5 | HN5 | 123.9° | 126.1° |
| C2 | C3 | C4 | 107.1° | 107.0° |
| C2 | C3 | C6 | 133.3° | 133.5° |
| C3 | C2 | H2 | 127.1° | 125.7° |
| C4 | C3 | C6 | 119.6° | 119.5° |
| C3 | C4 | N5 | 103.6° | 106.6° |
| C3 | C4 | C9 | 121.3° | 119.8° |
| C3 | C6 | C7 | 119.8° | 119.4° |
| C3 | C6 | C14 | 120.0° | 120.3° |
| N5 | C4 | C9 | 135.2° | 133.6° |
| C4 | N5 | HN5 | 123.9° | 125.9° |
| C4 | C9 | C8 | 119.9° | 120.2° |
| C4 | C9 | H9 | 120.0° | 119.9° |
| C7 | C6 | C14 | 120.2° | 120.3° |
| C6 | C7 | C8 | 118.8° | 120.4° |
| C6 | C7 | C10 | 122.0° | 119.8° |
| C6 | C14 | C15 | 123.4° | 120.0° |
| C6 | C14 | H14 | 118.3° | 120.0° |
| C8 | C7 | C10 | 119.2° | 119.8° |
| C7 | C8 | C9 | 120.6° | 120.8° |
| C7 | C8 | H8 | 119.7° | 119.6° |
| C7 | C10 | H10 | 109.5° | 109.5° |
| C7 | C10 | H10A | 109.5° | 109.5° |
| C7 | C10 | H10B | 109.4° | 109.5° |
| C9 | C8 | H8 | 119.7° | 119.6° |
| C8 | C9 | H9 | 120.1° | 119.9° |
| C14 | C15 | N16 | 122.1° | 120.0° |
| C15 | C14 | H14 | 118.3° | 120.0° |
| C14 | C15 | H15 | 119.0° | 120.0° |
| C15 | N16 | C17 | 126.3° | 126.3° |
| C15 | N16 | C20 | 126.0° | 126.3° |
| N16 | C15 | H15 | 118.9° | 120.0° |
| C17 | N16 | C20 | 107.7° | 107.3° |
| N16 | C17 | N18 | 111.7° | 109.9° |
| N16 | C17 | H17 | 124.1° | 125.1° |
| N16 | C20 | C19 | 105.8° | 106.0° |
| N16 | C20 | N24 | 131.1° | 134.9° |
| C17 | N18 | C19 | 106.1° | 109.5° |
| N18 | C17 | H17 | 124.1° | 125.0° |
| N18 | C19 | C20 | 108.6° | 107.2° |
| N18 | C19 | C21 | 135.4° | 134.7° |
| C20 | C19 | C21 | 116.1° | 118.2° |
| C19 | C20 | N24 | 123.1° | 119.1° |
| C19 | C21 | N22 | 121.2° | 118.5° |
| C19 | C21 | N25 | 117.4° | 120.8° |
| C20 | N24 | C23 | 117.4° | 120.6° |
| N22 | C21 | N25 | 121.4° | 120.8° |
| C21 | N22 | C23 | 118.6° | 121.2° |
| C21 | N25 | C26 | 129.6° | 120.0° |
| C21 | N25 | HN25 | 115.2° | 120.0° |
| N22 | C23 | N24 | 123.7° | 122.5° |
| N22 | C23 | H23 | 118.1° | 118.7° |
| N24 | C23 | H23 | 118.1° | 118.8° |
| N25 | C26 | C27 | 116.8° | 120.1° |
| N25 | C26 | C31 | 124.2° | 120.1° |
| C26 | N25 | HN25 | 115.2° | 120.0° |
| C27 | C26 | C31 | 119.0° | 119.9° |
| C26 | C27 | C28 | 120.4° | 119.9° |
| C26 | C27 | H27 | 119.8° | 120.1° |
| C26 | C31 | C30 | 120.4° | 119.9° |
| C26 | C31 | H31 | 119.8° | 120.0° |
| C27 | C28 | C29 | 120.2° | 120.1° |
| C28 | C27 | H27 | 119.8° | 120.0° |
| C27 | C28 | H28 | 119.9° | 120.0° |
| C28 | C29 | C30 | 120.8° | 120.2° |
| C28 | C29 | P36 | 117.4° | 119.9° |
| C29 | C28 | H28 | 119.9° | 120.0° |
| C30 | C29 | P36 | 121.8° | 119.9° |
| C29 | C30 | C31 | 119.2° | 120.1° |
| C29 | C30 | H30 | 120.4° | 120.0° |
| C29 | P36 | C37 | 109.9° | 109.5° |
| C29 | P36 | C41 | 111.0° | 109.5° |
| C29 | P36 | O45 | 109.6° | 109.5° |
| C31 | C30 | H30 | 120.4° | 119.9° |
| C30 | C31 | H31 | 119.8° | 120.1° |
| C37 | P36 | C41 | 103.8° | 109.5° |
| C37 | P36 | O45 | 110.7° | 109.5° |
| P36 | C37 | H37 | 109.5° | 109.5° |
| P36 | C37 | H37A | 109.5° | 109.5° |
| P36 | C37 | H37B | 109.5° | 109.5° |
| C41 | P36 | O45 | 111.8° | 109.4° |
| P36 | C41 | H41 | 109.5° | 109.5° |
| P36 | C41 | H41A | 109.5° | 109.5° |
| P36 | C41 | H41B | 109.4° | 109.5° |
| H10 | C10 | H10A | 109.4° | 109.5° |
| H10 | C10 | H10B | 109.5° | 109.4° |
| H10A | C10 | H10B | 109.5° | 109.4° |
| H37 | C37 | H37A | 109.5° | 109.5° |
| H37 | C37 | H37B | 109.4° | 109.5° |
| H37A | C37 | H37B | 109.5° | 109.4° |
| H41 | C41 | H41A | 109.5° | 109.4° |
| H41 | C41 | H41B | 109.5° | 109.4° |
| H41A | C41 | H41B | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N1 | C2 | C3 | H2 | 180.0° | 180.0° |
| N1 | C2 | C3 | C4 | 0.2° | 0.0° |
| N1 | C2 | C3 | C6 | 179.9° | 180.0° |
| C2 | N1 | N5 | C4 | 0.0° | 0.0° |
| C2 | N1 | N5 | HN5 | 179.9° | 179.9° |
| N5 | N1 | C2 | C3 | 0.1° | 0.0° |
| N1 | N5 | C4 | C3 | 0.1° | 0.0° |
| N1 | N5 | C4 | HN5 | 180.0° | 179.9° |
| N1 | N5 | C4 | C9 | 179.6° | 180.0° |
| N5 | N1 | C2 | H2 | 179.9° | 180.0° |
| C2 | C3 | C4 | C6 | 179.8° | 180.0° |
| C2 | C3 | C4 | N5 | 0.1° | 0.0° |
| C2 | C3 | C4 | C9 | 179.8° | 180.0° |
| C2 | C3 | C6 | C7 | 179.9° | 180.0° |
| C2 | C3 | C6 | C14 | 0.8° | 0.0° |
| C3 | C4 | N5 | C9 | 179.6° | 180.0° |
| C4 | C3 | C6 | C7 | 0.2° | 0.1° |
| C4 | C3 | C6 | C14 | 179.5° | 180.0° |
| C3 | C4 | C9 | C8 | 0.6° | 0.1° |
| C4 | C3 | C2 | H2 | 179.8° | 180.0° |
| C3 | C4 | N5 | HN5 | 179.9° | 180.0° |
| C3 | C4 | C9 | H9 | 179.4° | 179.9° |
| C6 | C3 | C4 | N5 | 179.9° | 180.0° |
| C6 | C3 | C4 | C9 | 0.4° | 0.0° |
| C3 | C6 | C7 | C14 | 179.3° | 180.0° |
| C3 | C6 | C7 | C8 | 0.0° | 0.1° |
| C3 | C6 | C7 | C10 | 179.9° | 180.0° |
| C3 | C6 | C14 | C15 | 78.3° | 130.0° |
| C6 | C3 | C2 | H2 | 0.1° | 0.0° |
| C3 | C6 | C14 | H14 | 101.8° | 50.0° |
| N5 | C4 | C9 | C8 | 179.9° | 179.9° |
| N5 | C4 | C9 | H9 | 0.1° | 0.1° |
| C4 | C9 | C8 | C7 | 0.4° | 0.0° |
| C4 | C9 | C8 | H9 | 180.0° | 179.9° |
| C9 | C4 | N5 | HN5 | 0.4° | 0.0° |
| C4 | C9 | C8 | H8 | 179.6° | 180.0° |
| C6 | C7 | C8 | C10 | 179.9° | 179.9° |
| C6 | C7 | C8 | C9 | 0.1° | 0.1° |
| C7 | C6 | C14 | C15 | 102.4° | 50.0° |
| C6 | C7 | C8 | H8 | 179.9° | 179.9° |
| C6 | C7 | C10 | H10 | 90.0° | 90.0° |
| C6 | C7 | C10 | H10A | 150.1° | 149.9° |
| C6 | C7 | C10 | H10B | 30.0° | 30.0° |
| C7 | C6 | C14 | H14 | 77.5° | 130.0° |
| C14 | C6 | C7 | C8 | 179.3° | 179.9° |
| C14 | C6 | C7 | C10 | 0.6° | 0.0° |
| C6 | C14 | C15 | H14 | 180.0° | 180.0° |
| C6 | C14 | C15 | N16 | 175.8° | 180.0° |
| C6 | C14 | C15 | H15 | 4.2° | 0.1° |
| C7 | C8 | C9 | H8 | 180.0° | 180.0° |
| C7 | C8 | C9 | H9 | 179.6° | 179.9° |
| C8 | C7 | C10 | H10 | 90.0° | 90.1° |
| C8 | C7 | C10 | H10A | 30.0° | 30.0° |
| C8 | C7 | C10 | H10B | 150.0° | 149.9° |
| C10 | C7 | C8 | C9 | 179.8° | 180.0° |
| C10 | C7 | C8 | H8 | 0.2° | 0.0° |
| C7 | C10 | H10 | H10A | 120.0° | 120.1° |
| C7 | C10 | H10 | H10B | 120.0° | 120.0° |
| C7 | C10 | H10A | H10B | 120.0° | 120.0° |
| C14 | C15 | N16 | H15 | 180.0° | 180.0° |
| C14 | C15 | N16 | C17 | 147.4° | 0.0° |
| C14 | C15 | N16 | C20 | 33.3° | 179.7° |
| C15 | N16 | C17 | C20 | 179.4° | 179.8° |
| C15 | N16 | C17 | N18 | 179.7° | 180.0° |
| C15 | N16 | C20 | C19 | 179.9° | 179.8° |
| C15 | N16 | C20 | N24 | 0.7° | 0.0° |
| N16 | C15 | C14 | H14 | 4.2° | 0.0° |
| C15 | N16 | C17 | H17 | 0.3° | 0.0° |
| N16 | C17 | N18 | H17 | 180.0° | 180.0° |
| N16 | C17 | N18 | C19 | 0.1° | 0.1° |
| C17 | N16 | C20 | C19 | 0.5° | 0.4° |
| C17 | N16 | C20 | N24 | 179.8° | 179.8° |
| C17 | N16 | C15 | H15 | 32.6° | 180.0° |
| C20 | N16 | C17 | N18 | 0.3° | 0.2° |
| N16 | C20 | C19 | N18 | 0.5° | 0.4° |
| N16 | C20 | C19 | N24 | 179.4° | 179.8° |
| N16 | C20 | C19 | C21 | 180.0° | 179.8° |
| N16 | C20 | N24 | C23 | 179.8° | 179.1° |
| C20 | N16 | C15 | H15 | 146.7° | 0.3° |
| C20 | N16 | C17 | H17 | 179.7° | 179.7° |
| C17 | N18 | C19 | C20 | 0.4° | 0.3° |
| C17 | N18 | C19 | C21 | 179.7° | 180.0° |
| N18 | C19 | C20 | C21 | 179.4° | 179.8° |
| N18 | C19 | C20 | N24 | 179.9° | 179.7° |
| N18 | C19 | C21 | N22 | 179.8° | 180.0° |
| N18 | C19 | C21 | N25 | 0.8° | 0.1° |
| C19 | N18 | C17 | H17 | 180.0° | 180.0° |
| C20 | C19 | C21 | N22 | 0.5° | 0.3° |
| C20 | C19 | C21 | N25 | 180.0° | 179.7° |
| C19 | C20 | N24 | C23 | 0.6° | 0.7° |
| C21 | C19 | C20 | N24 | 0.6° | 0.0° |
| C19 | C21 | N22 | N25 | 179.4° | 180.0° |
| C19 | C21 | N22 | C23 | 0.4° | 0.0° |
| C19 | C21 | N25 | C26 | 170.5° | 174.4° |
| C19 | C21 | N25 | HN25 | 9.5° | 5.5° |
| C20 | N24 | C23 | N22 | 0.4° | 1.1° |
| C20 | N24 | C23 | H23 | 179.6° | 179.7° |
| C21 | N22 | C23 | N24 | 0.3° | 0.7° |
| N22 | C21 | N25 | C26 | 9.0° | 5.6° |
| C21 | N22 | C23 | H23 | 179.7° | 180.0° |
| N22 | C21 | N25 | HN25 | 171.0° | 174.4° |
| N25 | C21 | N22 | C23 | 179.8° | 179.9° |
| C21 | N25 | C26 | HN25 | 180.0° | 180.0° |
| C21 | N25 | C26 | C27 | 179.1° | 147.3° |
| C21 | N25 | C26 | C31 | 0.5° | 32.9° |
| N22 | C23 | N24 | H23 | 180.0° | 179.3° |
| N25 | C26 | C27 | C31 | 179.5° | 179.7° |
| N25 | C26 | C27 | C28 | 179.4° | 180.0° |
| N25 | C26 | C31 | C30 | 179.3° | 179.7° |
| N25 | C26 | C27 | H27 | 0.6° | 0.1° |
| N25 | C26 | C31 | H31 | 0.7° | 0.0° |
| C26 | C27 | C28 | H27 | 180.0° | 179.9° |
| C26 | C27 | C28 | C29 | 0.0° | 0.0° |
| C27 | C26 | C31 | C30 | 0.2° | 0.6° |
| C27 | C26 | N25 | HN25 | 0.9° | 32.7° |
| C26 | C27 | C28 | H28 | 180.0° | 179.9° |
| C27 | C26 | C31 | H31 | 179.8° | 179.7° |
| C31 | C26 | C27 | C28 | 0.2° | 0.3° |
| C26 | C31 | C30 | C29 | 0.0° | 0.5° |
| C26 | C31 | C30 | H31 | 180.0° | 179.7° |
| C31 | C26 | N25 | HN25 | 179.5° | 147.0° |
| C31 | C26 | C27 | H27 | 179.8° | 179.8° |
| C26 | C31 | C30 | H30 | 180.0° | 179.7° |
| C27 | C28 | C29 | H28 | 180.0° | 179.9° |
| C27 | C28 | C29 | C30 | 0.2° | 0.0° |
| C27 | C28 | C29 | P36 | 179.3° | 180.0° |
| C28 | C29 | C30 | P36 | 179.5° | 180.0° |
| C28 | C29 | C30 | C31 | 0.2° | 0.3° |
| C28 | C29 | P36 | C37 | 78.2° | 150.0° |
| C28 | C29 | P36 | C41 | 36.0° | 90.0° |
| C28 | C29 | P36 | O45 | 160.0° | 30.0° |
| C29 | C28 | C27 | H27 | 180.0° | 179.9° |
| C28 | C29 | C30 | H30 | 179.8° | 179.9° |
| C29 | C30 | C31 | H30 | 180.0° | 179.8° |
| C30 | C29 | P36 | C37 | 101.3° | 30.0° |
| C30 | C29 | P36 | C41 | 144.4° | 90.0° |
| C30 | C29 | P36 | O45 | 20.5° | 150.0° |
| C30 | C29 | C28 | H28 | 179.8° | 180.0° |
| C29 | C30 | C31 | H31 | 180.0° | 179.7° |
| P36 | C29 | C30 | C31 | 179.4° | 179.7° |
| C29 | P36 | C37 | C41 | 118.7° | 120.0° |
| C29 | P36 | C37 | O45 | 121.2° | 120.0° |
| C29 | P36 | C41 | O45 | 122.7° | 120.0° |
| P36 | C29 | C28 | H28 | 0.7° | 0.0° |
| P36 | C29 | C30 | H30 | 0.7° | 0.1° |
| C29 | P36 | C37 | H37 | 180.0° | 60.0° |
| C29 | P36 | C37 | H37A | 60.0° | 179.9° |
| C29 | P36 | C37 | H37B | 60.0° | 60.0° |
| C29 | P36 | C41 | H41 | 180.0° | 59.9° |
| C29 | P36 | C41 | H41A | 60.0° | 180.0° |
| C29 | P36 | C41 | H41B | 60.0° | 60.1° |
| C37 | P36 | C41 | O45 | 119.3° | 120.0° |
| P36 | C37 | H37 | H37A | 120.0° | 120.1° |
| P36 | C37 | H37 | H37B | 120.0° | 120.0° |
| P36 | C37 | H37A | H37B | 120.0° | 120.0° |
| C37 | P36 | C41 | H41 | 62.0° | 180.0° |
| C37 | P36 | C41 | H41A | 178.0° | 60.0° |
| C37 | P36 | C41 | H41B | 58.0° | 60.0° |
| C41 | P36 | C37 | H37 | 61.3° | 60.0° |
| C41 | P36 | C37 | H37A | 58.7° | 60.0° |
| C41 | P36 | C37 | H37B | 178.8° | 180.0° |
| P36 | C41 | H41 | H41A | 120.0° | 120.1° |
| P36 | C41 | H41 | H41B | 120.0° | 120.0° |
| P36 | C41 | H41A | H41B | 120.0° | 120.0° |
| O45 | P36 | C37 | H37 | 58.8° | 180.0° |
| O45 | P36 | C37 | H37A | 178.8° | 60.0° |
| O45 | P36 | C37 | H37B | 61.2° | 60.0° |
| O45 | P36 | C41 | H41 | 57.4° | 60.0° |
| O45 | P36 | C41 | H41A | 62.7° | 60.0° |
| O45 | P36 | C41 | H41B | 177.4° | 180.0° |
| H8 | C8 | C9 | H9 | 0.4° | 0.1° |
| H10 | C10 | H10A | H10B | 120.0° | 120.0° |
| H14 | C14 | C15 | H15 | 175.8° | 180.0° |
| H27 | C27 | C28 | H28 | 0.0° | 0.0° |
| H30 | C30 | C31 | H31 | 0.0° | 0.1° |
| H37 | C37 | H37A | H37B | 120.0° | 120.0° |
| H41 | C41 | H41A | H41B | 120.0° | 119.9° |
