1B1
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | N1 | sing | 1.47Å | 1.47Å | |
| C1 | C4 | sing | 1.53Å | 1.50Å | |
| C1 | C5 | sing | 1.51Å | 1.51Å | |
| C1 | N17 | sing | 1.47Å | 1.49Å | |
| N1 | C2 | doub | 1.30Å | 1.29Å | |
| C2 | N3 | sing | 1.38Å | 1.37Å | |
| C2 | C18 | sing | 1.48Å | 1.49Å | |
| C4 | C12 | sing | 1.53Å | 1.51Å | |
| C4 | C13 | sing | 1.53Å | 1.50Å | |
| C5 | C6 | sing | 1.38Å | 1.37Å | Aromatic |
| C5 | C10 | doub | 1.38Å | 1.38Å | Aromatic |
| C6 | C7 | doub | 1.39Å | 1.37Å | Aromatic |
| C7 | C8 | sing | 1.39Å | 1.38Å | Aromatic |
| C7 | C14 | sing | 1.48Å | 1.45Å | |
| C8 | C9 | doub | 1.38Å | 1.38Å | Aromatic |
| C9 | C10 | sing | 1.38Å | 1.38Å | Aromatic |
| C11 | C18 | sing | 1.51Å | 1.50Å | |
| C12 | C13 | sing | 1.53Å | 1.51Å | |
| C14 | C15 | doub | 1.39Å | 1.37Å | Aromatic |
| C14 | C19 | sing | 1.39Å | 1.38Å | Aromatic |
| C15 | C16 | sing | 1.40Å | 1.38Å | Aromatic |
| C16 | C17 | doub | 1.40Å | 1.38Å | Aromatic |
| C16 | C21 | sing | 1.43Å | 1.41Å | |
| C17 | N5 | sing | 1.32Å | 1.33Å | Aromatic |
| C19 | N5 | doub | 1.32Å | 1.33Å | Aromatic |
| C21 | C22 | trip | 1.17Å | 1.20Å | |
| C22 | C23 | sing | 1.47Å | 1.44Å | |
| N17 | C18 | doub | 1.29Å | 1.28Å | |
| C4 | H4 | sing | 1.09Å | 1.10Å | |
| N3 | H31N | sing | 0.97Å | 1.00Å | |
| N3 | H32N | sing | 0.97Å | 1.00Å | |
| C12 | H121 | sing | 1.09Å | 1.10Å | |
| C12 | H122 | sing | 1.09Å | 1.10Å | |
| C13 | H131 | sing | 1.09Å | 1.10Å | |
| C13 | H132 | sing | 1.09Å | 1.10Å | |
| C6 | H6 | sing | 1.08Å | 1.08Å | |
| C10 | H10 | sing | 1.08Å | 1.08Å | |
| C8 | H8 | sing | 1.08Å | 1.08Å | |
| C9 | H9 | sing | 1.08Å | 1.08Å | |
| C11 | H111 | sing | 1.09Å | 1.10Å | |
| C11 | H112 | sing | 1.09Å | 1.10Å | |
| C11 | H113 | sing | 1.09Å | 1.10Å | |
| C15 | H15 | sing | 1.08Å | 1.08Å | |
| C19 | H19 | sing | 1.08Å | 1.08Å | |
| C17 | H17 | sing | 1.08Å | 1.08Å | |
| C23 | H231 | sing | 1.09Å | 1.10Å | |
| C23 | H232 | sing | 1.09Å | 1.10Å | |
| C23 | H233 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N1 | C1 | C4 | 109.8° | 110.1° |
| N1 | C1 | C5 | 115.2° | 110.2° |
| N1 | C1 | N17 | 108.7° | 106.1° |
| C1 | N1 | C2 | 105.2° | 107.2° |
| C4 | C1 | C5 | 110.0° | 110.1° |
| C4 | C1 | N17 | 107.0° | 110.1° |
| C1 | C4 | C12 | 118.0° | 117.5° |
| C1 | C4 | C13 | 122.1° | 117.5° |
| C1 | C4 | H4 | 115.2° | 115.5° |
| C5 | C1 | N17 | 105.8° | 110.1° |
| C1 | C5 | C6 | 118.9° | 119.9° |
| C1 | C5 | C10 | 122.4° | 120.0° |
| C1 | N17 | C18 | 104.5° | 107.5° |
| N1 | C2 | N3 | 127.5° | 125.2° |
| N1 | C2 | C18 | 110.1° | 109.5° |
| N3 | C2 | C18 | 122.3° | 125.3° |
| C2 | N3 | H31N | 120.0° | 120.0° |
| C2 | N3 | H32N | 120.0° | 120.0° |
| C2 | C18 | C11 | 124.7° | 125.1° |
| C2 | C18 | N17 | 111.4° | 109.8° |
| C12 | C4 | C13 | 60.3° | 60.0° |
| C4 | C12 | C13 | 59.8° | 60.0° |
| C12 | C4 | H4 | 115.0° | 117.5° |
| C4 | C12 | H121 | 120.0° | 117.5° |
| C4 | C12 | H122 | 120.0° | 117.6° |
| C4 | C13 | C12 | 59.9° | 60.0° |
| C13 | C4 | H4 | 115.1° | 117.6° |
| C4 | C13 | H131 | 120.0° | 117.4° |
| C4 | C13 | H132 | 120.0° | 117.5° |
| C6 | C5 | C10 | 118.6° | 120.1° |
| C5 | C6 | C7 | 122.8° | 119.9° |
| C5 | C6 | H6 | 118.6° | 120.1° |
| C5 | C10 | C9 | 119.5° | 120.3° |
| C5 | C10 | H10 | 120.3° | 119.8° |
| C6 | C7 | C8 | 118.4° | 119.7° |
| C6 | C7 | C14 | 120.3° | 120.1° |
| C7 | C6 | H6 | 118.6° | 120.1° |
| C8 | C7 | C14 | 121.3° | 120.1° |
| C7 | C8 | C9 | 119.6° | 119.9° |
| C7 | C8 | H8 | 120.2° | 120.0° |
| C7 | C14 | C15 | 123.7° | 120.5° |
| C7 | C14 | C19 | 119.4° | 120.5° |
| C8 | C9 | C10 | 121.2° | 120.1° |
| C9 | C8 | H8 | 120.2° | 120.1° |
| C8 | C9 | H9 | 119.4° | 120.0° |
| C9 | C10 | H10 | 120.3° | 119.9° |
| C10 | C9 | H9 | 119.4° | 119.9° |
| C11 | C18 | N17 | 123.9° | 125.1° |
| C18 | C11 | H111 | 109.5° | 109.6° |
| C18 | C11 | H112 | 109.4° | 109.5° |
| C18 | C11 | H113 | 109.5° | 109.5° |
| C13 | C12 | H121 | 120.0° | 117.5° |
| C13 | C12 | H122 | 120.0° | 117.5° |
| C12 | C13 | H131 | 120.0° | 117.4° |
| C12 | C13 | H132 | 120.0° | 117.6° |
| C15 | C14 | C19 | 116.9° | 119.1° |
| C14 | C15 | C16 | 117.6° | 118.2° |
| C14 | C15 | H15 | 121.2° | 120.9° |
| C14 | C19 | N5 | 127.5° | 120.9° |
| C14 | C19 | H19 | 116.2° | 119.5° |
| C15 | C16 | C17 | 120.5° | 119.0° |
| C15 | C16 | C21 | 120.7° | 120.5° |
| C16 | C15 | H15 | 121.2° | 120.9° |
| C17 | C16 | C21 | 118.7° | 120.5° |
| C16 | C17 | N5 | 123.5° | 120.8° |
| C16 | C17 | H17 | 118.2° | 119.6° |
| C16 | C21 | C22 | 178.8° | 180.0° |
| C17 | N5 | C19 | 114.0° | 122.0° |
| N5 | C17 | H17 | 118.2° | 119.6° |
| N5 | C19 | H19 | 116.3° | 119.5° |
| C21 | C22 | C23 | 179.8° | 180.0° |
| C22 | C23 | H231 | 109.5° | 109.4° |
| C22 | C23 | H232 | 109.4° | 109.5° |
| C22 | C23 | H233 | 109.4° | 109.5° |
| H31N | N3 | H32N | 120.0° | 119.9° |
| H121 | C12 | H122 | 109.5° | 115.5° |
| H131 | C13 | H132 | 109.4° | 115.6° |
| H111 | C11 | H112 | 109.5° | 109.5° |
| H111 | C11 | H113 | 109.5° | 109.5° |
| H112 | C11 | H113 | 109.5° | 109.4° |
| H231 | C23 | H232 | 109.5° | 109.4° |
| H231 | C23 | H233 | 109.5° | 109.5° |
| H232 | C23 | H233 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N1 | C1 | C4 | C5 | 127.7° | 121.7° |
| N1 | C1 | C4 | N17 | 117.8° | 116.7° |
| N1 | C1 | C5 | N17 | 120.1° | 116.7° |
| C1 | N1 | C2 | N3 | 179.7° | 179.9° |
| C1 | N1 | C2 | C18 | 0.8° | 0.0° |
| N1 | C1 | C4 | C12 | 43.1° | 64.3° |
| N1 | C1 | C4 | C13 | 27.7° | 4.4° |
| N1 | C1 | C5 | C6 | 54.8° | 30.7° |
| N1 | C1 | C5 | C10 | 128.8° | 149.5° |
| N1 | C1 | N17 | C18 | 0.0° | 0.0° |
| N1 | C1 | C4 | H4 | 175.6° | 150.1° |
| C4 | C1 | C5 | N17 | 115.2° | 121.6° |
| C4 | C1 | N1 | C2 | 116.1° | 119.2° |
| C1 | C4 | C12 | C13 | 112.9° | 107.5° |
| C1 | C4 | C12 | H4 | 141.3° | 144.9° |
| C1 | C4 | C13 | H4 | 148.0° | 145.0° |
| C4 | C1 | C5 | C6 | 179.4° | 90.9° |
| C4 | C1 | C5 | C10 | 4.1° | 88.8° |
| C4 | C1 | N17 | C18 | 118.4° | 119.2° |
| C1 | C4 | C12 | H121 | 3.5° | 0.0° |
| C1 | C4 | C12 | H122 | 137.6° | 145.0° |
| C1 | C4 | C13 | H131 | 144.3° | 145.0° |
| C1 | C4 | C13 | H132 | 3.2° | 0.0° |
| C5 | C1 | N1 | C2 | 119.1° | 119.2° |
| C5 | C1 | C4 | C12 | 170.8° | 174.0° |
| C5 | C1 | C4 | C13 | 100.1° | 117.3° |
| C1 | C5 | C6 | C10 | 176.6° | 179.7° |
| C1 | C5 | C6 | C7 | 178.1° | 180.0° |
| C1 | C5 | C10 | C9 | 178.4° | 179.8° |
| C5 | C1 | N17 | C18 | 124.3° | 119.2° |
| C5 | C1 | C4 | H4 | 47.9° | 28.4° |
| C1 | C5 | C6 | H6 | 1.9° | 0.0° |
| C1 | C5 | C10 | H10 | 1.6° | 0.0° |
| N17 | C1 | N1 | C2 | 0.6° | 0.0° |
| C1 | N17 | C18 | C2 | 0.4° | 0.0° |
| N17 | C1 | C4 | C12 | 74.7° | 52.4° |
| N17 | C1 | C4 | C13 | 145.5° | 121.0° |
| N17 | C1 | C5 | C6 | 65.4° | 147.5° |
| N17 | C1 | C5 | C10 | 111.1° | 32.8° |
| C1 | N17 | C18 | C11 | 178.8° | 180.0° |
| N17 | C1 | C4 | H4 | 66.6° | 93.2° |
| N1 | C2 | N3 | C18 | 178.8° | 179.9° |
| N1 | C2 | C18 | C11 | 178.4° | 180.0° |
| N1 | C2 | C18 | N17 | 0.9° | 0.0° |
| N1 | C2 | N3 | H31N | 0.0° | 0.1° |
| N1 | C2 | N3 | H32N | 180.0° | 179.9° |
| N3 | C2 | C18 | C11 | 0.6° | 0.0° |
| N3 | C2 | C18 | N17 | 179.8° | 179.9° |
| C2 | N3 | H31N | H32N | 180.0° | 179.8° |
| C2 | C18 | C11 | N17 | 179.2° | 180.0° |
| C18 | C2 | N3 | H31N | 178.8° | 180.0° |
| C18 | C2 | N3 | H32N | 1.2° | 0.1° |
| C2 | C18 | C11 | H111 | 179.2° | 0.0° |
| C2 | C18 | C11 | H112 | 60.8° | 120.0° |
| C2 | C18 | C11 | H113 | 59.2° | 120.1° |
| C12 | C4 | C13 | H4 | 105.7° | 107.5° |
| C4 | C12 | C13 | H121 | 109.4° | 107.5° |
| C4 | C12 | C13 | H122 | 109.4° | 107.5° |
| C4 | C12 | H121 | H122 | 144.8° | 145.7° |
| C12 | C4 | C13 | H131 | 109.5° | 107.4° |
| C12 | C4 | C13 | H132 | 109.5° | 107.5° |
| C4 | C13 | H131 | H132 | 144.8° | 145.7° |
| C5 | C6 | C7 | H6 | 180.0° | 180.0° |
| C5 | C6 | C7 | C8 | 0.1° | 0.0° |
| C5 | C6 | C7 | C14 | 177.4° | 180.0° |
| C6 | C5 | C10 | C9 | 2.0° | 0.5° |
| C6 | C5 | C10 | H10 | 178.0° | 179.8° |
| C10 | C5 | C6 | C7 | 1.5° | 0.3° |
| C5 | C10 | C9 | C8 | 1.2° | 0.5° |
| C5 | C10 | C9 | H10 | 180.0° | 179.7° |
| C10 | C5 | C6 | H6 | 178.5° | 179.8° |
| C5 | C10 | C9 | H9 | 178.8° | 179.7° |
| C6 | C7 | C8 | C14 | 177.3° | 180.0° |
| C6 | C7 | C8 | C9 | 0.7° | 0.0° |
| C6 | C7 | C14 | C15 | 38.8° | 180.0° |
| C6 | C7 | C14 | C19 | 139.4° | 0.3° |
| C6 | C7 | C8 | H8 | 179.3° | 180.0° |
| C7 | C8 | C9 | H8 | 180.0° | 179.9° |
| C7 | C8 | C9 | C10 | 0.2° | 0.3° |
| C8 | C7 | C14 | C15 | 144.0° | 0.0° |
| C8 | C7 | C14 | C19 | 37.8° | 179.7° |
| C8 | C7 | C6 | H6 | 179.8° | 180.0° |
| C7 | C8 | C9 | H9 | 179.8° | 179.9° |
| C14 | C7 | C8 | C9 | 176.6° | 180.0° |
| C7 | C14 | C15 | C19 | 178.3° | 179.8° |
| C7 | C14 | C15 | C16 | 178.3° | 180.0° |
| C7 | C14 | C19 | N5 | 178.0° | 179.7° |
| C14 | C7 | C6 | H6 | 2.5° | 0.0° |
| C14 | C7 | C8 | H8 | 3.5° | 0.1° |
| C7 | C14 | C15 | H15 | 1.7° | 0.1° |
| C7 | C14 | C19 | H19 | 2.0° | 0.0° |
| C8 | C9 | C10 | H9 | 180.0° | 179.8° |
| C8 | C9 | C10 | H10 | 178.8° | 179.8° |
| C10 | C9 | C8 | H8 | 179.8° | 179.8° |
| C18 | C11 | H111 | H112 | 120.0° | 120.0° |
| C18 | C11 | H111 | H113 | 120.0° | 120.0° |
| C18 | C11 | H112 | H113 | 120.0° | 119.9° |
| C13 | C12 | H121 | H122 | 144.9° | 145.7° |
| C12 | C13 | H131 | H132 | 144.8° | 145.8° |
| C14 | C15 | C16 | H15 | 180.0° | 179.9° |
| C14 | C15 | C16 | C17 | 0.3° | 0.1° |
| C14 | C15 | C16 | C21 | 179.2° | 180.0° |
| C15 | C14 | C19 | N5 | 0.4° | 0.6° |
| C15 | C14 | C19 | H19 | 179.6° | 179.8° |
| C19 | C14 | C15 | C16 | 0.0° | 0.2° |
| C14 | C19 | N5 | C17 | 0.4° | 0.6° |
| C14 | C19 | N5 | H19 | 180.0° | 179.7° |
| C19 | C14 | C15 | H15 | 180.0° | 179.7° |
| C15 | C16 | C17 | C21 | 178.9° | 179.9° |
| C15 | C16 | C17 | N5 | 0.4° | 0.0° |
| C15 | C16 | C21 | C22 | 128.6° | 62.7° |
| C15 | C16 | C17 | H17 | 179.6° | 179.9° |
| C16 | C17 | N5 | H17 | 180.0° | 180.0° |
| C16 | C17 | N5 | C19 | 0.0° | 0.3° |
| C17 | C16 | C21 | C22 | 50.2° | 117.4° |
| C17 | C16 | C15 | H15 | 179.6° | 180.0° |
| C21 | C16 | C17 | N5 | 179.2° | 180.0° |
| C16 | C21 | C22 | C23 | 132.4° | 39.9° |
| C21 | C16 | C15 | H15 | 0.8° | 0.1° |
| C21 | C16 | C17 | H17 | 0.7° | 0.0° |
| C17 | N5 | C19 | H19 | 179.6° | 179.7° |
| C19 | N5 | C17 | H17 | 180.0° | 179.7° |
| C21 | C22 | C23 | H231 | 180.0° | 157.3° |
| C21 | C22 | C23 | H232 | 60.0° | 82.8° |
| C21 | C22 | C23 | H233 | 60.0° | 37.3° |
| C22 | C23 | H231 | H232 | 120.0° | 120.0° |
| C22 | C23 | H231 | H233 | 120.0° | 120.0° |
| C22 | C23 | H232 | H233 | 119.9° | 120.1° |
| N17 | C18 | C11 | H111 | 0.0° | 180.0° |
| N17 | C18 | C11 | H112 | 120.0° | 60.0° |
| N17 | C18 | C11 | H113 | 120.0° | 60.0° |
| H4 | C4 | C12 | H121 | 144.8° | 145.0° |
| H4 | C4 | C12 | H122 | 3.7° | 0.1° |
| H4 | C4 | C13 | H131 | 3.7° | 0.0° |
| H4 | C4 | C13 | H132 | 144.8° | 145.0° |
| H121 | C12 | C13 | H131 | 141.1° | 145.1° |
| H121 | C12 | C13 | H132 | 0.0° | 0.0° |
| H122 | C12 | C13 | H131 | 0.1° | 0.1° |
| H122 | C12 | C13 | H132 | 141.2° | 145.0° |
| H10 | C10 | C9 | H9 | 1.2° | 0.1° |
| H8 | C8 | C9 | H9 | 0.2° | 0.0° |
| H111 | C11 | H112 | H113 | 120.0° | 120.0° |
| H231 | C23 | H232 | H233 | 120.0° | 120.0° |
