P29
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N01 | C02 | doub | 1.31Å | 1.36Å | Aromatic |
| N01 | N05 | sing | 1.40Å | 1.36Å | Aromatic |
| C02 | C03 | sing | 1.41Å | 1.41Å | Aromatic |
| C02 | H02 | sing | 1.08Å | 1.08Å | |
| C03 | C25 | sing | 1.43Å | 1.43Å | |
| C03 | C04 | doub | 1.40Å | 1.45Å | Aromatic |
| C04 | N06 | sing | 1.34Å | 1.35Å | Aromatic |
| C04 | N05 | sing | 1.37Å | 1.36Å | Aromatic |
| N05 | C09 | sing | 1.37Å | 1.32Å | Aromatic |
| N06 | C07 | doub | 1.32Å | 1.33Å | Aromatic |
| C07 | N18 | sing | 1.38Å | 1.36Å | |
| C07 | N08 | sing | 1.34Å | 1.33Å | Aromatic |
| N08 | C09 | doub | 1.32Å | 1.33Å | Aromatic |
| C09 | N10 | sing | 1.37Å | 1.35Å | |
| N10 | C11 | sing | 1.46Å | 1.46Å | |
| N10 | HN10 | sing | 0.97Å | 1.00Å | |
| C11 | C12 | sing | 1.53Å | 1.53Å | |
| C11 | H111 | sing | 1.09Å | 1.10Å | |
| C11 | H112 | sing | 1.09Å | 1.10Å | |
| C12 | C13 | sing | 1.51Å | 1.51Å | |
| C12 | H121 | sing | 1.09Å | 1.10Å | |
| C12 | H122 | sing | 1.09Å | 1.10Å | |
| C13 | N14 | sing | 1.37Å | 1.35Å | Aromatic |
| C13 | C17 | doub | 1.35Å | 1.41Å | Aromatic |
| N14 | C15 | sing | 1.35Å | 1.36Å | Aromatic |
| N14 | HN14 | sing | 0.97Å | 1.00Å | |
| C15 | N16 | doub | 1.30Å | 1.36Å | Aromatic |
| C15 | H15 | sing | 1.08Å | 1.08Å | |
| N16 | C17 | sing | 1.34Å | 1.36Å | Aromatic |
| C17 | H17 | sing | 1.08Å | 1.08Å | |
| N18 | C19 | sing | 1.40Å | 1.36Å | |
| N18 | HN18 | sing | 0.97Å | 1.00Å | |
| C19 | C20 | sing | 1.39Å | 1.40Å | Aromatic |
| C19 | C24 | doub | 1.39Å | 1.39Å | Aromatic |
| C20 | C21 | doub | 1.38Å | 1.39Å | Aromatic |
| C20 | H20 | sing | 1.08Å | 1.08Å | |
| C21 | C22 | sing | 1.38Å | 1.39Å | Aromatic |
| C21 | H21 | sing | 1.08Å | 1.08Å | |
| C22 | C23 | doub | 1.38Å | 1.39Å | Aromatic |
| C22 | H22 | sing | 1.08Å | 1.08Å | |
| C23 | C24 | sing | 1.38Å | 1.39Å | Aromatic |
| C23 | H23 | sing | 1.08Å | 1.08Å | |
| C24 | H24 | sing | 1.08Å | 1.08Å | |
| C25 | N26 | trip | 1.14Å | 1.16Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C02 | N01 | N05 | 108.6° | 109.5° |
| N01 | C02 | C03 | 109.1° | 108.7° |
| N01 | C02 | H02 | 125.5° | 125.7° |
| N01 | N05 | C04 | 110.4° | 108.0° |
| N01 | N05 | C09 | 129.8° | 133.0° |
| C03 | C02 | H02 | 125.4° | 125.6° |
| C02 | C03 | C25 | 126.9° | 126.6° |
| C02 | C03 | C04 | 105.5° | 106.9° |
| C25 | C03 | C04 | 127.4° | 126.6° |
| C03 | C25 | N26 | 174.2° | 180.0° |
| C03 | C04 | N06 | 133.7° | 133.5° |
| C03 | C04 | N05 | 106.5° | 106.8° |
| N06 | C04 | N05 | 119.8° | 119.6° |
| C04 | N06 | C07 | 117.5° | 120.1° |
| C04 | N05 | C09 | 119.8° | 119.0° |
| N05 | C09 | N08 | 121.3° | 119.5° |
| N05 | C09 | N10 | 118.7° | 120.3° |
| N06 | C07 | N18 | 122.9° | 119.5° |
| N06 | C07 | N08 | 123.5° | 121.0° |
| N18 | C07 | N08 | 113.5° | 119.5° |
| C07 | N18 | C19 | 129.0° | 120.0° |
| C07 | N18 | HN18 | 115.5° | 120.0° |
| C07 | N08 | C09 | 118.0° | 120.8° |
| N08 | C09 | N10 | 120.0° | 120.3° |
| C09 | N10 | C11 | 121.8° | 120.0° |
| C09 | N10 | HN10 | 105.5° | 120.0° |
| C11 | N10 | HN10 | 105.5° | 120.0° |
| N10 | C11 | C12 | 111.5° | 109.4° |
| N10 | C11 | H111 | 108.8° | 109.5° |
| N10 | C11 | H112 | 108.3° | 109.5° |
| C12 | C11 | H111 | 108.8° | 109.5° |
| C12 | C11 | H112 | 108.3° | 109.5° |
| C11 | C12 | C13 | 108.0° | 109.4° |
| C11 | C12 | H121 | 110.0° | 109.5° |
| C11 | C12 | H122 | 110.3° | 109.4° |
| H111 | C11 | H112 | 111.1° | 109.5° |
| C13 | C12 | H121 | 110.0° | 109.5° |
| C13 | C12 | H122 | 110.3° | 109.5° |
| C12 | C13 | N14 | 123.2° | 126.6° |
| C12 | C13 | C17 | 127.2° | 126.6° |
| H121 | C12 | H122 | 108.4° | 109.5° |
| N14 | C13 | C17 | 109.6° | 106.8° |
| C13 | N14 | C15 | 106.6° | 107.2° |
| C13 | N14 | HN14 | 126.7° | 126.4° |
| C13 | C17 | N16 | 105.6° | 108.0° |
| C13 | C17 | H17 | 127.2° | 126.0° |
| C15 | N14 | HN14 | 126.7° | 126.4° |
| N14 | C15 | N16 | 109.6° | 108.7° |
| N14 | C15 | H15 | 125.2° | 125.6° |
| N16 | C15 | H15 | 125.2° | 125.7° |
| C15 | N16 | C17 | 108.6° | 109.3° |
| N16 | C17 | H17 | 127.2° | 126.0° |
| C19 | N18 | HN18 | 115.5° | 120.0° |
| N18 | C19 | C20 | 124.6° | 120.1° |
| N18 | C19 | C24 | 116.8° | 120.1° |
| C20 | C19 | C24 | 118.6° | 119.8° |
| C19 | C20 | C21 | 121.4° | 119.9° |
| C19 | C20 | H20 | 119.3° | 120.0° |
| C19 | C24 | C23 | 120.4° | 119.9° |
| C19 | C24 | H24 | 119.8° | 120.0° |
| C21 | C20 | H20 | 119.3° | 120.0° |
| C20 | C21 | C22 | 119.4° | 120.1° |
| C20 | C21 | H21 | 120.3° | 119.9° |
| C22 | C21 | H21 | 120.3° | 119.9° |
| C21 | C22 | C23 | 119.8° | 120.1° |
| C21 | C22 | H22 | 120.1° | 119.9° |
| C23 | C22 | H22 | 120.1° | 120.0° |
| C22 | C23 | C24 | 120.4° | 120.1° |
| C22 | C23 | H23 | 119.8° | 119.9° |
| C24 | C23 | H23 | 119.8° | 120.0° |
| C23 | C24 | H24 | 119.8° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N01 | C02 | C03 | H02 | 180.0° | 180.0° |
| N01 | C02 | C03 | C25 | 175.1° | 179.9° |
| N01 | C02 | C03 | C04 | 0.5° | 0.0° |
| C02 | N01 | N05 | C04 | 0.3° | 0.0° |
| C02 | N01 | N05 | C09 | 179.4° | 179.9° |
| N05 | N01 | C02 | C03 | 0.1° | 0.0° |
| N05 | N01 | C02 | H02 | 179.9° | 180.0° |
| N01 | N05 | C04 | C03 | 0.6° | 0.0° |
| N01 | N05 | C04 | N06 | 179.7° | 180.0° |
| N01 | N05 | C04 | C09 | 179.7° | 180.0° |
| N01 | N05 | C09 | N08 | 179.8° | 180.0° |
| N01 | N05 | C09 | N10 | 1.5° | 0.1° |
| C02 | C03 | C25 | C04 | 174.6° | 179.9° |
| C02 | C03 | C04 | N06 | 179.8° | 180.0° |
| C02 | C03 | C04 | N05 | 0.7° | 0.0° |
| C02 | C03 | C25 | N26 | 69.7° | 106.5° |
| H02 | C02 | C03 | C25 | 4.9° | 0.1° |
| H02 | C02 | C03 | C04 | 179.5° | 180.0° |
| C25 | C03 | C04 | N06 | 4.7° | 0.0° |
| C25 | C03 | C04 | N05 | 174.9° | 179.9° |
| C03 | C04 | N06 | N05 | 179.5° | 179.9° |
| C03 | C04 | N05 | C09 | 179.1° | 180.0° |
| C03 | C04 | N06 | C07 | 179.4° | 180.0° |
| C04 | C03 | C25 | N26 | 104.9° | 73.6° |
| N06 | C04 | N05 | C09 | 0.5° | 0.1° |
| C04 | N06 | C07 | N18 | 178.8° | 180.0° |
| C04 | N06 | C07 | N08 | 0.3° | 0.0° |
| N05 | C04 | N06 | C07 | 0.1° | 0.1° |
| C04 | N05 | C09 | N08 | 0.5° | 0.1° |
| C04 | N05 | C09 | N10 | 178.2° | 180.0° |
| N05 | C09 | N08 | C07 | 0.2° | 0.0° |
| N05 | C09 | N08 | N10 | 178.7° | 179.9° |
| N05 | C09 | N10 | C11 | 179.6° | 180.0° |
| N05 | C09 | N10 | HN10 | 60.4° | 0.1° |
| N06 | C07 | N18 | N08 | 179.1° | 180.0° |
| N06 | C07 | N08 | C09 | 0.3° | 0.0° |
| N06 | C07 | N18 | C19 | 6.5° | 5.6° |
| N06 | C07 | N18 | HN18 | 173.5° | 174.4° |
| N18 | C07 | N08 | C09 | 178.9° | 180.0° |
| C07 | N18 | C19 | HN18 | 180.0° | 180.0° |
| C07 | N18 | C19 | C20 | 9.8° | 146.7° |
| C07 | N18 | C19 | C24 | 170.4° | 33.7° |
| C07 | N08 | C09 | N10 | 178.5° | 179.9° |
| N08 | C07 | N18 | C19 | 172.6° | 174.4° |
| N08 | C07 | N18 | HN18 | 7.4° | 5.6° |
| N08 | C09 | N10 | C11 | 1.7° | 0.1° |
| N08 | C09 | N10 | HN10 | 118.3° | 180.0° |
| C09 | N10 | C11 | HN10 | 120.0° | 180.0° |
| C09 | N10 | C11 | C12 | 83.1° | 180.0° |
| C09 | N10 | C11 | H111 | 156.9° | 60.1° |
| C09 | N10 | C11 | H112 | 36.1° | 60.0° |
| N10 | C11 | C12 | H111 | 120.0° | 120.0° |
| N10 | C11 | C12 | H112 | 119.1° | 120.0° |
| N10 | C11 | H111 | H112 | 119.2° | 120.1° |
| N10 | C11 | C12 | C13 | 177.8° | 180.0° |
| N10 | C11 | C12 | H121 | 57.8° | 60.0° |
| N10 | C11 | C12 | H122 | 61.6° | 60.0° |
| HN10 | N10 | C11 | C12 | 36.9° | 0.0° |
| HN10 | N10 | C11 | H111 | 83.1° | 120.0° |
| HN10 | N10 | C11 | H112 | 156.0° | 120.0° |
| C12 | C11 | H111 | H112 | 119.1° | 120.0° |
| C11 | C12 | C13 | H121 | 120.0° | 120.0° |
| C11 | C12 | C13 | H122 | 120.6° | 119.9° |
| C11 | C12 | H121 | H122 | 120.6° | 120.0° |
| C11 | C12 | C13 | N14 | 57.9° | 95.0° |
| C11 | C12 | C13 | C17 | 122.1° | 85.3° |
| H111 | C11 | C12 | C13 | 62.2° | 60.0° |
| H111 | C11 | C12 | H121 | 177.9° | 180.0° |
| H111 | C11 | C12 | H122 | 58.4° | 59.9° |
| H112 | C11 | C12 | C13 | 58.7° | 60.0° |
| H112 | C11 | C12 | H121 | 61.3° | 60.0° |
| H112 | C11 | C12 | H122 | 179.2° | 179.9° |
| C13 | C12 | H121 | H122 | 120.6° | 120.1° |
| C12 | C13 | N14 | C17 | 179.9° | 179.7° |
| C12 | C13 | N14 | C15 | 179.9° | 179.9° |
| C12 | C13 | N14 | HN14 | 0.1° | 0.1° |
| C12 | C13 | C17 | N16 | 179.9° | 179.9° |
| C12 | C13 | C17 | H17 | 0.1° | 0.1° |
| H121 | C12 | C13 | N14 | 62.0° | 24.9° |
| H121 | C12 | C13 | C17 | 117.9° | 154.7° |
| H122 | C12 | C13 | N14 | 178.5° | 145.0° |
| H122 | C12 | C13 | C17 | 1.6° | 34.6° |
| C13 | N14 | C15 | HN14 | 180.0° | 180.0° |
| C13 | N14 | C15 | N16 | 0.1° | 0.0° |
| C13 | N14 | C15 | H15 | 180.0° | 180.0° |
| N14 | C13 | C17 | N16 | 0.0° | 0.4° |
| N14 | C13 | C17 | H17 | 180.0° | 179.8° |
| C17 | C13 | N14 | C15 | 0.0° | 0.2° |
| C17 | C13 | N14 | HN14 | 180.0° | 179.7° |
| C13 | C17 | N16 | C15 | 0.0° | 0.4° |
| C13 | C17 | N16 | H17 | 180.0° | 179.8° |
| N14 | C15 | N16 | H15 | 180.0° | 180.0° |
| N14 | C15 | N16 | C17 | 0.1° | 0.2° |
| HN14 | N14 | C15 | N16 | 179.9° | 180.0° |
| HN14 | N14 | C15 | H15 | 0.0° | 0.0° |
| C15 | N16 | C17 | H17 | 180.0° | 179.8° |
| H15 | C15 | N16 | C17 | 180.0° | 179.8° |
| N18 | C19 | C20 | C24 | 179.7° | 179.6° |
| N18 | C19 | C20 | C21 | 179.8° | 180.0° |
| N18 | C19 | C20 | H20 | 0.2° | 0.1° |
| N18 | C19 | C24 | C23 | 179.7° | 179.8° |
| N18 | C19 | C24 | H24 | 0.3° | 0.0° |
| HN18 | N18 | C19 | C20 | 170.2° | 33.3° |
| HN18 | N18 | C19 | C24 | 9.5° | 146.3° |
| C19 | C20 | C21 | H20 | 180.0° | 179.9° |
| C19 | C20 | C21 | C22 | 0.0° | 0.0° |
| C19 | C20 | C21 | H21 | 180.0° | 179.9° |
| C20 | C19 | C24 | C23 | 0.6° | 0.6° |
| C20 | C19 | C24 | H24 | 179.4° | 179.6° |
| C24 | C19 | C20 | C21 | 0.5° | 0.3° |
| C24 | C19 | C20 | H20 | 179.5° | 179.8° |
| C19 | C24 | C23 | C22 | 0.1° | 0.5° |
| C19 | C24 | C23 | H24 | 180.0° | 179.8° |
| C19 | C24 | C23 | H23 | 179.9° | 179.6° |
| C20 | C21 | C22 | H21 | 180.0° | 179.9° |
| C20 | C21 | C22 | C23 | 0.4° | 0.0° |
| C20 | C21 | C22 | H22 | 179.6° | 180.0° |
| H20 | C20 | C21 | C22 | 180.0° | 179.9° |
| H20 | C20 | C21 | H21 | 0.0° | 0.0° |
| C21 | C22 | C23 | H22 | 180.0° | 180.0° |
| C21 | C22 | C23 | C24 | 0.4° | 0.2° |
| C21 | C22 | C23 | H23 | 179.6° | 179.9° |
| H21 | C21 | C22 | C23 | 179.6° | 180.0° |
| H21 | C21 | C22 | H22 | 0.4° | 0.0° |
| C22 | C23 | C24 | H23 | 180.0° | 179.8° |
| C22 | C23 | C24 | H24 | 179.8° | 179.7° |
| H22 | C22 | C23 | C24 | 179.6° | 179.8° |
| H22 | C22 | C23 | H23 | 0.4° | 0.1° |
| H23 | C23 | C24 | H24 | 0.1° | 0.2° |
