M01
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N1 | C2 | sing | 1.34Å | 1.34Å | Aromatic |
| N1 | C7 | doub | 1.35Å | 1.35Å | Aromatic |
| C2 | N3 | doub | 1.33Å | 1.33Å | Aromatic |
| N3 | C4 | sing | 1.34Å | 1.34Å | Aromatic |
| C4 | C5 | doub | 1.38Å | 1.38Å | Aromatic |
| C4 | N9 | sing | 1.36Å | 1.36Å | Aromatic |
| C5 | N7 | sing | 1.40Å | 1.40Å | Aromatic |
| C5 | C7 | sing | 1.39Å | 1.39Å | Aromatic |
| C9 | C10 | sing | 1.51Å | 1.51Å | |
| C9 | N10 | sing | 1.49Å | 1.49Å | |
| N7 | C8 | doub | 1.33Å | 1.33Å | Aromatic |
| C8 | N9 | sing | 1.35Å | 1.35Å | Aromatic |
| C10 | C11 | sing | 1.53Å | 1.53Å | |
| C10 | C15 | sing | 1.53Å | 1.53Å | |
| C11 | C12 | sing | 1.51Å | 1.51Å | |
| C12 | N6 | sing | 1.47Å | 1.47Å | |
| C14 | C15 | sing | 1.51Å | 1.51Å | |
| C14 | N6 | sing | 1.46Å | 1.46Å | |
| N6 | C7 | sing | 1.41Å | 1.41Å | |
| C2 | H2 | sing | 1.08Å | 1.08Å | |
| N9 | H9 | sing | 1.00Å | 1.00Å | |
| C9 | H9C1 | sing | 1.10Å | 1.10Å | |
| C9 | H9C2 | sing | 1.10Å | 1.10Å | |
| C10 | H10 | sing | 1.10Å | 1.10Å | |
| N10 | H101 | sing | 1.00Å | 1.00Å | |
| N10 | H102 | sing | 1.00Å | 1.00Å | |
| C8 | H8 | sing | 1.08Å | 1.08Å | |
| C11 | H111 | sing | 1.10Å | 1.10Å | |
| C11 | H112 | sing | 1.10Å | 1.10Å | |
| C15 | H151 | sing | 1.10Å | 1.10Å | |
| C15 | H152 | sing | 1.10Å | 1.10Å | |
| C12 | H121 | sing | 1.10Å | 1.10Å | |
| C12 | H122 | sing | 1.10Å | 1.10Å | |
| C14 | H141 | sing | 1.10Å | 1.10Å | |
| C14 | H142 | sing | 1.10Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | N1 | C7 | 117.7° | 117.7° |
| N1 | C2 | N3 | 128.5° | 128.5° |
| N1 | C2 | H2 | 115.7° | 115.7° |
| N1 | C7 | C5 | 118.9° | 118.9° |
| N1 | C7 | N6 | 117.3° | 117.3° |
| C2 | N3 | C4 | 112.0° | 112.0° |
| N3 | C2 | H2 | 115.7° | 115.7° |
| N3 | C4 | C5 | 125.5° | 125.5° |
| N3 | C4 | N9 | 128.8° | 128.8° |
| C5 | C4 | N9 | 105.6° | 105.6° |
| C4 | C5 | N7 | 109.9° | 109.9° |
| C4 | C5 | C7 | 117.3° | 117.3° |
| C4 | N9 | C8 | 108.1° | 108.1° |
| C4 | N9 | H9 | 125.9° | 125.9° |
| N7 | C5 | C7 | 132.8° | 132.8° |
| C5 | N7 | C8 | 104.1° | 104.1° |
| C5 | C7 | N6 | 123.8° | 123.8° |
| C10 | C9 | N10 | 112.2° | 112.2° |
| C9 | C10 | C11 | 109.1° | 109.1° |
| C9 | C10 | C15 | 110.5° | 110.5° |
| C10 | C9 | H9C1 | 108.5° | 108.5° |
| C10 | C9 | H9C2 | 107.9° | 107.9° |
| C9 | C10 | H10 | 109.2° | 109.2° |
| N10 | C9 | H9C1 | 108.6° | 108.6° |
| N10 | C9 | H9C2 | 107.9° | 108.0° |
| C9 | N10 | H101 | 109.5° | 109.5° |
| C9 | N10 | H102 | 109.5° | 109.5° |
| N7 | C8 | N9 | 112.3° | 112.3° |
| N7 | C8 | H8 | 123.9° | 123.9° |
| C8 | N9 | H9 | 125.9° | 125.9° |
| N9 | C8 | H8 | 123.9° | 123.9° |
| C11 | C10 | C15 | 110.0° | 110.0° |
| C10 | C11 | C12 | 112.5° | 112.5° |
| C11 | C10 | H10 | 109.7° | 109.8° |
| C10 | C11 | H111 | 108.5° | 108.5° |
| C10 | C11 | H112 | 107.8° | 107.8° |
| C10 | C15 | C14 | 111.5° | 111.5° |
| C15 | C10 | H10 | 108.3° | 108.3° |
| C10 | C15 | H151 | 108.8° | 108.8° |
| C10 | C15 | H152 | 108.3° | 108.3° |
| C11 | C12 | N6 | 111.3° | 111.3° |
| C12 | C11 | H111 | 108.5° | 108.5° |
| C12 | C11 | H112 | 107.8° | 107.8° |
| C11 | C12 | H121 | 108.9° | 108.9° |
| C11 | C12 | H122 | 108.5° | 108.5° |
| C12 | N6 | C14 | 110.7° | 110.7° |
| C12 | N6 | C7 | 124.3° | 124.3° |
| N6 | C12 | H121 | 108.9° | 108.9° |
| N6 | C12 | H122 | 108.4° | 108.4° |
| C15 | C14 | N6 | 110.7° | 110.7° |
| C14 | C15 | H151 | 108.8° | 108.8° |
| C14 | C15 | H152 | 108.3° | 108.3° |
| C15 | C14 | H141 | 109.1° | 109.1° |
| C15 | C14 | H142 | 108.8° | 108.8° |
| C14 | N6 | C7 | 124.6° | 124.6° |
| N6 | C14 | H141 | 109.1° | 109.1° |
| N6 | C14 | H142 | 108.8° | 108.8° |
| H9C1 | C9 | H9C2 | 111.7° | 111.6° |
| H101 | N10 | H102 | 109.5° | 109.5° |
| H111 | C11 | H112 | 111.8° | 111.9° |
| H151 | C15 | H152 | 111.1° | 111.1° |
| H121 | C12 | H122 | 110.9° | 110.9° |
| H141 | C14 | H142 | 110.4° | 110.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N1 | C2 | N3 | H2 | 180.0° | 180.0° |
| N1 | C2 | N3 | C4 | 2.8° | 2.8° |
| C2 | N1 | C7 | C5 | 0.8° | 0.8° |
| C2 | N1 | C7 | N6 | 179.4° | 179.4° |
| C7 | N1 | C2 | N3 | 2.4° | 2.4° |
| N1 | C7 | C5 | C4 | 0.1° | 0.1° |
| N1 | C7 | C5 | N7 | 179.6° | 179.6° |
| N1 | C7 | C5 | N6 | 179.8° | 179.8° |
| N1 | C7 | N6 | C12 | 166.0° | 166.0° |
| N1 | C7 | N6 | C14 | 5.7° | 5.7° |
| C7 | N1 | C2 | H2 | 177.6° | 177.6° |
| C2 | N3 | C4 | C5 | 1.7° | 1.7° |
| C2 | N3 | C4 | N9 | 179.1° | 179.1° |
| N3 | C4 | C5 | N9 | 179.3° | 179.3° |
| N3 | C4 | C5 | N7 | 179.8° | 179.8° |
| N3 | C4 | C5 | C7 | 0.5° | 0.5° |
| N3 | C4 | N9 | C8 | 179.6° | 179.6° |
| C4 | N3 | C2 | H2 | 177.3° | 177.3° |
| N3 | C4 | N9 | H9 | 0.4° | 0.4° |
| C4 | C5 | N7 | C7 | 179.7° | 179.7° |
| C4 | C5 | N7 | C8 | 0.4° | 0.4° |
| C5 | C4 | N9 | C8 | 0.3° | 0.3° |
| C4 | C5 | C7 | N6 | 179.8° | 179.8° |
| C5 | C4 | N9 | H9 | 179.7° | 179.7° |
| N9 | C4 | C5 | N7 | 0.4° | 0.4° |
| N9 | C4 | C5 | C7 | 179.8° | 179.8° |
| C4 | N9 | C8 | N7 | 0.0° | 0.0° |
| C4 | N9 | C8 | H9 | 180.0° | 180.0° |
| C4 | N9 | C8 | H8 | 180.0° | 180.0° |
| C5 | N7 | C8 | N9 | 0.3° | 0.3° |
| N7 | C5 | C7 | N6 | 0.6° | 0.6° |
| C5 | N7 | C8 | H8 | 179.7° | 179.7° |
| C7 | C5 | N7 | C8 | 179.9° | 179.9° |
| C5 | C7 | N6 | C12 | 13.9° | 13.9° |
| C5 | C7 | N6 | C14 | 174.5° | 174.5° |
| C10 | C9 | N10 | H9C1 | 120.0° | 120.0° |
| C10 | C9 | N10 | H9C2 | 118.8° | 118.8° |
| C9 | C10 | C11 | C15 | 121.4° | 121.4° |
| C9 | C10 | C11 | H10 | 119.6° | 119.6° |
| C9 | C10 | C15 | H10 | 119.6° | 119.6° |
| C9 | C10 | C11 | C12 | 171.0° | 171.0° |
| C9 | C10 | C15 | C14 | 171.7° | 171.7° |
| C10 | C9 | H9C1 | H9C2 | 118.9° | 118.8° |
| C10 | C9 | N10 | H101 | 59.1° | 59.1° |
| C10 | C9 | N10 | H102 | 60.9° | 60.9° |
| C9 | C10 | C11 | H111 | 69.0° | 69.0° |
| C9 | C10 | C11 | H112 | 52.3° | 52.3° |
| C9 | C10 | C15 | H151 | 51.7° | 51.7° |
| C9 | C10 | C15 | H152 | 69.1° | 69.1° |
| N10 | C9 | C10 | C11 | 55.0° | 55.0° |
| N10 | C9 | C10 | C15 | 176.0° | 176.0° |
| N10 | C9 | H9C1 | H9C2 | 118.9° | 118.9° |
| N10 | C9 | C10 | H10 | 64.9° | 65.0° |
| C9 | N10 | H101 | H102 | 120.0° | 120.0° |
| N7 | C8 | N9 | H8 | 180.0° | 180.0° |
| N7 | C8 | N9 | H9 | 180.0° | 180.0° |
| C11 | C10 | C15 | H10 | 119.9° | 119.9° |
| C10 | C11 | C12 | H111 | 120.0° | 120.0° |
| C10 | C11 | C12 | H112 | 118.7° | 118.7° |
| C10 | C11 | C12 | N6 | 54.1° | 54.1° |
| C11 | C10 | C15 | C14 | 51.2° | 51.2° |
| C11 | C10 | C9 | H9C1 | 175.0° | 175.0° |
| C11 | C10 | C9 | H9C2 | 63.8° | 63.9° |
| C10 | C11 | H111 | H112 | 118.8° | 118.7° |
| C11 | C10 | C15 | H151 | 68.8° | 68.8° |
| C11 | C10 | C15 | H152 | 170.4° | 170.4° |
| C10 | C11 | C12 | H121 | 65.9° | 65.9° |
| C10 | C11 | C12 | H122 | 173.4° | 173.4° |
| C15 | C10 | C11 | C12 | 49.7° | 49.7° |
| C10 | C15 | C14 | H151 | 120.0° | 120.0° |
| C10 | C15 | C14 | H152 | 119.1° | 119.1° |
| C10 | C15 | C14 | N6 | 57.6° | 57.6° |
| C15 | C10 | C9 | H9C1 | 64.0° | 64.0° |
| C15 | C10 | C9 | H9C2 | 57.2° | 57.2° |
| C15 | C10 | C11 | H111 | 169.7° | 169.7° |
| C15 | C10 | C11 | H112 | 69.1° | 69.0° |
| C10 | C15 | H151 | H152 | 119.2° | 119.2° |
| C10 | C15 | C14 | H141 | 177.6° | 177.6° |
| C10 | C15 | C14 | H142 | 61.9° | 61.9° |
| C11 | C12 | N6 | H121 | 120.0° | 120.0° |
| C11 | C12 | N6 | H122 | 119.2° | 119.2° |
| C11 | C12 | N6 | C14 | 59.4° | 59.4° |
| C11 | C12 | N6 | C7 | 113.3° | 113.3° |
| C12 | C11 | C10 | H10 | 69.3° | 69.4° |
| C12 | C11 | H111 | H112 | 118.8° | 118.8° |
| C11 | C12 | H121 | H122 | 119.3° | 119.3° |
| C12 | N6 | C14 | C15 | 61.2° | 61.2° |
| C12 | N6 | C14 | C7 | 172.7° | 172.7° |
| N6 | C12 | C11 | H111 | 174.1° | 174.1° |
| N6 | C12 | C11 | H112 | 64.6° | 64.5° |
| N6 | C12 | H121 | H122 | 119.2° | 119.2° |
| C12 | N6 | C14 | H141 | 178.8° | 178.8° |
| C12 | N6 | C14 | H142 | 58.3° | 58.3° |
| C15 | C14 | N6 | H141 | 120.0° | 120.0° |
| C15 | C14 | N6 | H142 | 119.5° | 119.5° |
| C15 | C14 | N6 | C7 | 111.5° | 111.5° |
| C14 | C15 | C10 | H10 | 68.7° | 68.7° |
| C14 | C15 | H151 | H152 | 119.2° | 119.2° |
| C15 | C14 | H141 | H142 | 119.5° | 119.5° |
| N6 | C14 | C15 | H151 | 62.4° | 62.4° |
| N6 | C14 | C15 | H152 | 176.8° | 176.8° |
| C14 | N6 | C12 | H121 | 60.6° | 60.6° |
| C14 | N6 | C12 | H122 | 178.6° | 178.6° |
| N6 | C14 | H141 | H142 | 119.5° | 119.5° |
| C7 | N6 | C12 | H121 | 126.7° | 126.7° |
| C7 | N6 | C12 | H122 | 6.0° | 6.0° |
| C7 | N6 | C14 | H141 | 8.5° | 8.5° |
| C7 | N6 | C14 | H142 | 129.1° | 129.1° |
| H9 | N9 | C8 | H8 | 0.0° | 0.0° |
| H9C1 | C9 | C10 | H10 | 55.1° | 55.0° |
| H9C1 | C9 | N10 | H101 | 179.1° | 179.1° |
| H9C1 | C9 | N10 | H102 | 59.1° | 59.1° |
| H9C2 | C9 | C10 | H10 | 176.3° | 176.2° |
| H9C2 | C9 | N10 | H101 | 59.7° | 59.8° |
| H9C2 | C9 | N10 | H102 | 179.7° | 179.8° |
| H10 | C10 | C11 | H111 | 50.7° | 50.6° |
| H10 | C10 | C11 | H112 | 171.9° | 171.9° |
| H10 | C10 | C15 | H151 | 171.3° | 171.3° |
| H10 | C10 | C15 | H152 | 50.5° | 50.4° |
| H111 | C11 | C12 | H121 | 54.1° | 54.1° |
| H111 | C11 | C12 | H122 | 66.6° | 66.6° |
| H112 | C11 | C12 | H121 | 175.4° | 175.5° |
| H112 | C11 | C12 | H122 | 54.6° | 54.7° |
| H151 | C15 | C14 | H141 | 57.6° | 57.6° |
| H151 | C15 | C14 | H142 | 178.1° | 178.1° |
| H152 | C15 | C14 | H141 | 63.3° | 63.3° |
| H152 | C15 | C14 | H142 | 57.3° | 57.3° |
