H49
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C22 | C21 | sing | 1.54Å | 1.51Å | |
| C22 | C18 | sing | 1.54Å | 1.50Å | |
| C21 | C20 | sing | 1.54Å | 1.54Å | |
| C20 | N19 | sing | 1.48Å | 1.48Å | |
| N19 | C18 | sing | 1.49Å | 1.47Å | |
| C18 | C17 | sing | 1.53Å | 1.53Å | |
| C17 | N16 | sing | 1.47Å | 1.47Å | |
| N16 | C15 | sing | 1.47Å | 1.46Å | |
| C15 | C12 | sing | 1.51Å | 1.39Å | |
| C12 | C13 | sing | 1.38Å | 1.39Å | Aromatic |
| C12 | C11 | doub | 1.38Å | 1.39Å | Aromatic |
| C13 | C08 | doub | 1.39Å | 1.39Å | Aromatic |
| C11 | C10 | sing | 1.38Å | 1.39Å | Aromatic |
| C10 | C09 | doub | 1.38Å | 1.39Å | Aromatic |
| C09 | C08 | sing | 1.39Å | 1.40Å | Aromatic |
| C08 | N07 | sing | 1.40Å | 1.34Å | |
| N07 | C06 | sing | 1.38Å | 1.34Å | |
| C06 | N14 | doub | 1.31Å | 1.34Å | |
| C06 | C05 | sing | 1.47Å | 1.34Å | |
| C05 | S01 | sing | 1.76Å | 1.64Å | Aromatic |
| C05 | C04 | doub | 1.36Å | 1.35Å | Aromatic |
| S01 | C02 | sing | 1.71Å | 1.69Å | Aromatic |
| C02 | C03 | doub | 1.34Å | 1.35Å | Aromatic |
| C03 | C04 | sing | 1.38Å | 1.34Å | Aromatic |
| C22 | H221 | sing | 1.09Å | 1.10Å | |
| C22 | H222 | sing | 1.09Å | 1.10Å | |
| C21 | H211 | sing | 1.09Å | 1.10Å | |
| C21 | H212 | sing | 1.09Å | 1.10Å | |
| C18 | H18 | sing | 1.09Å | 1.10Å | |
| C20 | H201 | sing | 1.09Å | 1.10Å | |
| C20 | H202 | sing | 1.09Å | 1.10Å | |
| N19 | H19 | sing | 1.01Å | 1.00Å | |
| C17 | H171 | sing | 1.09Å | 1.10Å | |
| C17 | H172 | sing | 1.09Å | 1.10Å | |
| N16 | H16 | sing | 1.01Å | 1.00Å | |
| C15 | H151 | sing | 1.09Å | 1.10Å | |
| C15 | H152 | sing | 1.09Å | 1.10Å | |
| C13 | H13 | sing | 1.08Å | 1.08Å | |
| C11 | H11 | sing | 1.08Å | 1.08Å | |
| C10 | H10 | sing | 1.08Å | 1.08Å | |
| C09 | H09 | sing | 1.08Å | 1.08Å | |
| N14 | H141 | sing | 0.97Å | 1.00Å | |
| N07 | H142 | sing | 0.97Å | 1.00Å | |
| C04 | H04 | sing | 1.08Å | 1.08Å | |
| C02 | H02 | sing | 1.08Å | 1.08Å | |
| C03 | H03 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C21 | C22 | C18 | 98.8° | 105.0° |
| C22 | C21 | C20 | 102.6° | 105.1° |
| C21 | C22 | H221 | 112.1° | 110.3° |
| C21 | C22 | H222 | 112.1° | 110.3° |
| C22 | C21 | H211 | 111.2° | 110.3° |
| C22 | C21 | H212 | 111.2° | 110.3° |
| C22 | C18 | N19 | 99.8° | 104.6° |
| C22 | C18 | C17 | 110.6° | 110.4° |
| C18 | C22 | H221 | 112.1° | 110.3° |
| C18 | C22 | H222 | 112.1° | 110.3° |
| C22 | C18 | H18 | 111.3° | 110.4° |
| C21 | C20 | N19 | 105.4° | 104.6° |
| C20 | C21 | H211 | 111.2° | 110.3° |
| C20 | C21 | H212 | 111.1° | 110.3° |
| C21 | C20 | H201 | 110.5° | 110.4° |
| C21 | C20 | H202 | 110.5° | 110.4° |
| C20 | N19 | C18 | 103.3° | 104.2° |
| N19 | C20 | H201 | 110.5° | 110.4° |
| N19 | C20 | H202 | 110.5° | 110.4° |
| C20 | N19 | H19 | 111.0° | 111.0° |
| N19 | C18 | C17 | 112.1° | 110.4° |
| N19 | C18 | H18 | 111.8° | 110.5° |
| C18 | N19 | H19 | 111.0° | 111.0° |
| C18 | C17 | N16 | 112.0° | 109.4° |
| C17 | C18 | H18 | 110.8° | 110.5° |
| C18 | C17 | H171 | 108.9° | 109.4° |
| C18 | C17 | H172 | 108.8° | 109.4° |
| C17 | N16 | C15 | 106.7° | 111.0° |
| N16 | C17 | H171 | 108.8° | 109.5° |
| N16 | C17 | H172 | 108.8° | 109.5° |
| C17 | N16 | H16 | 110.2° | 111.0° |
| N16 | C15 | C12 | 113.5° | 109.4° |
| C15 | N16 | H16 | 110.2° | 111.0° |
| N16 | C15 | H151 | 108.4° | 109.5° |
| N16 | C15 | H152 | 108.4° | 109.5° |
| C15 | C12 | C13 | 120.5° | 120.0° |
| C15 | C12 | C11 | 119.6° | 120.0° |
| C12 | C15 | H151 | 108.5° | 109.5° |
| C12 | C15 | H152 | 108.5° | 109.4° |
| C13 | C12 | C11 | 119.9° | 120.0° |
| C12 | C13 | C08 | 120.4° | 120.0° |
| C12 | C13 | H13 | 119.8° | 120.0° |
| C12 | C11 | C10 | 120.3° | 120.2° |
| C12 | C11 | H11 | 119.9° | 119.9° |
| C13 | C08 | C09 | 119.1° | 119.9° |
| C13 | C08 | N07 | 119.8° | 120.1° |
| C08 | C13 | H13 | 119.8° | 120.1° |
| C11 | C10 | C09 | 119.5° | 120.0° |
| C10 | C11 | H11 | 119.9° | 119.9° |
| C11 | C10 | H10 | 120.2° | 120.0° |
| C10 | C09 | C08 | 120.8° | 119.9° |
| C09 | C10 | H10 | 120.2° | 120.0° |
| C10 | C09 | H09 | 119.6° | 120.0° |
| C09 | C08 | N07 | 121.0° | 120.0° |
| C08 | C09 | H09 | 119.6° | 120.1° |
| C08 | N07 | C06 | 124.6° | 120.0° |
| C08 | N07 | H142 | 117.7° | 120.0° |
| N07 | C06 | N14 | 120.3° | 119.9° |
| N07 | C06 | C05 | 120.4° | 120.0° |
| C06 | N07 | H142 | 117.7° | 120.0° |
| N14 | C06 | C05 | 119.3° | 120.0° |
| C06 | N14 | H141 | 112.0° | 119.9° |
| C06 | C05 | S01 | 123.2° | 125.4° |
| C06 | C05 | C04 | 126.8° | 125.5° |
| S01 | C05 | C04 | 109.9° | 109.1° |
| C05 | S01 | C02 | 94.4° | 91.6° |
| C05 | C04 | C03 | 113.0° | 113.3° |
| C05 | C04 | H04 | 123.5° | 123.3° |
| S01 | C02 | C03 | 107.4° | 110.9° |
| S01 | C02 | H02 | 126.3° | 124.5° |
| C02 | C03 | C04 | 115.3° | 115.1° |
| C03 | C02 | H02 | 126.3° | 124.6° |
| C02 | C03 | H03 | 122.4° | 122.4° |
| C03 | C04 | H04 | 123.5° | 123.4° |
| C04 | C03 | H03 | 122.4° | 122.5° |
| H221 | C22 | H222 | 109.4° | 110.4° |
| H211 | C21 | H212 | 109.4° | 110.4° |
| H201 | C20 | H202 | 109.5° | 110.4° |
| H171 | C17 | H172 | 109.5° | 109.5° |
| H151 | C15 | H152 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C21 | C22 | C18 | H221 | 118.3° | 118.9° |
| C21 | C22 | C18 | H222 | 118.2° | 118.8° |
| C22 | C21 | C20 | H211 | 118.9° | 118.9° |
| C22 | C21 | C20 | H212 | 118.9° | 118.9° |
| C22 | C21 | C20 | N19 | 11.4° | 23.9° |
| C21 | C22 | C18 | N19 | 54.0° | 23.8° |
| C21 | C22 | C18 | C17 | 172.3° | 142.6° |
| C21 | C22 | H221 | H222 | 125.0° | 122.2° |
| C22 | C21 | H211 | H212 | 123.2° | 122.2° |
| C21 | C22 | C18 | H18 | 64.1° | 95.0° |
| C22 | C21 | C20 | H201 | 107.9° | 142.7° |
| C22 | C21 | C20 | H202 | 130.8° | 95.0° |
| C18 | C22 | C21 | C20 | 39.5° | 0.0° |
| C22 | C18 | N19 | C20 | 47.6° | 39.5° |
| C22 | C18 | N19 | C17 | 117.1° | 118.7° |
| C22 | C18 | N19 | H18 | 117.7° | 118.8° |
| C22 | C18 | C17 | H18 | 123.9° | 122.4° |
| C22 | C18 | C17 | N16 | 171.6° | 175.0° |
| C18 | C22 | H221 | H222 | 125.0° | 122.2° |
| C18 | C22 | C21 | H211 | 158.4° | 118.9° |
| C18 | C22 | C21 | H212 | 79.3° | 118.9° |
| C22 | C18 | N19 | H19 | 71.4° | 80.1° |
| C22 | C18 | C17 | H171 | 51.2° | 65.0° |
| C22 | C18 | C17 | H172 | 68.0° | 55.0° |
| C21 | C20 | N19 | H201 | 119.3° | 118.8° |
| C21 | C20 | N19 | H202 | 119.4° | 118.8° |
| C21 | C20 | N19 | C18 | 22.2° | 39.5° |
| C20 | C21 | C22 | H221 | 157.8° | 118.9° |
| C20 | C21 | C22 | H222 | 78.7° | 118.9° |
| C20 | C21 | H211 | H212 | 123.2° | 122.2° |
| C21 | C20 | H201 | H202 | 121.9° | 122.4° |
| C21 | C20 | N19 | H19 | 96.8° | 80.1° |
| C20 | N19 | C18 | H19 | 119.0° | 119.6° |
| C20 | N19 | C18 | C17 | 164.8° | 158.2° |
| N19 | C20 | C21 | H211 | 130.3° | 95.1° |
| N19 | C20 | C21 | H212 | 107.5° | 142.8° |
| C20 | N19 | C18 | H18 | 70.1° | 79.3° |
| N19 | C20 | H201 | H202 | 121.9° | 122.4° |
| N19 | C18 | C17 | H18 | 125.7° | 122.5° |
| N19 | C18 | C17 | N16 | 78.0° | 59.9° |
| N19 | C18 | C22 | H221 | 172.3° | 142.7° |
| N19 | C18 | C22 | H222 | 64.2° | 95.0° |
| C18 | N19 | C20 | H201 | 141.5° | 158.3° |
| C18 | N19 | C20 | H202 | 97.2° | 79.3° |
| N19 | C18 | C17 | H171 | 161.7° | 179.9° |
| N19 | C18 | C17 | H172 | 42.4° | 60.2° |
| C18 | C17 | N16 | H171 | 120.4° | 120.0° |
| C18 | C17 | N16 | H172 | 120.4° | 120.0° |
| C18 | C17 | N16 | C15 | 177.2° | 180.0° |
| C17 | C18 | C22 | H221 | 69.4° | 98.5° |
| C17 | C18 | C22 | H222 | 54.1° | 23.8° |
| C17 | C18 | N19 | H19 | 45.7° | 38.7° |
| C18 | C17 | H171 | H172 | 118.9° | 119.9° |
| C18 | C17 | N16 | H16 | 63.2° | 56.1° |
| C17 | N16 | C15 | H16 | 119.6° | 123.9° |
| C17 | N16 | C15 | C12 | 171.0° | 180.0° |
| N16 | C17 | C18 | H18 | 47.7° | 62.6° |
| N16 | C17 | H171 | H172 | 118.8° | 120.1° |
| C17 | N16 | C15 | H151 | 50.4° | 60.0° |
| C17 | N16 | C15 | H152 | 68.4° | 60.0° |
| N16 | C15 | C12 | H151 | 120.6° | 120.0° |
| N16 | C15 | C12 | H152 | 120.6° | 120.0° |
| N16 | C15 | C12 | C13 | 94.5° | 90.0° |
| N16 | C15 | C12 | C11 | 87.0° | 90.3° |
| C15 | N16 | C17 | H171 | 56.8° | 60.0° |
| C15 | N16 | C17 | H172 | 62.4° | 60.1° |
| N16 | C15 | H151 | H152 | 118.1° | 120.0° |
| C15 | C12 | C13 | C11 | 178.5° | 179.7° |
| C15 | C12 | C13 | C08 | 178.9° | 180.0° |
| C15 | C12 | C11 | C10 | 179.0° | 180.0° |
| C12 | C15 | N16 | H16 | 69.4° | 56.1° |
| C12 | C15 | H151 | H152 | 118.2° | 120.0° |
| C15 | C12 | C13 | H13 | 1.1° | 0.0° |
| C15 | C12 | C11 | H11 | 1.0° | 0.0° |
| C12 | C13 | C08 | H13 | 180.0° | 179.9° |
| C13 | C12 | C11 | C10 | 0.5° | 0.2° |
| C12 | C13 | C08 | C09 | 0.9° | 0.0° |
| C12 | C13 | C08 | N07 | 177.2° | 180.0° |
| C13 | C12 | C15 | H151 | 26.1° | 30.0° |
| C13 | C12 | C15 | H152 | 144.9° | 150.0° |
| C13 | C12 | C11 | H11 | 179.5° | 179.8° |
| C11 | C12 | C13 | C08 | 0.4° | 0.2° |
| C12 | C11 | C10 | H11 | 180.0° | 180.0° |
| C12 | C11 | C10 | C09 | 0.7° | 0.0° |
| C11 | C12 | C15 | H151 | 152.4° | 149.7° |
| C11 | C12 | C15 | H152 | 33.6° | 29.7° |
| C11 | C12 | C13 | H13 | 179.6° | 179.7° |
| C12 | C11 | C10 | H10 | 179.4° | 179.9° |
| C13 | C08 | C09 | C10 | 2.1° | 0.3° |
| C13 | C08 | C09 | N07 | 176.2° | 180.0° |
| C13 | C08 | N07 | C06 | 127.8° | 142.9° |
| C13 | C08 | C09 | H09 | 177.9° | 180.0° |
| C13 | C08 | N07 | H142 | 52.2° | 37.0° |
| C11 | C10 | C09 | H10 | 180.0° | 180.0° |
| C11 | C10 | C09 | C08 | 2.0° | 0.3° |
| C11 | C10 | C09 | H09 | 178.0° | 180.0° |
| C10 | C09 | C08 | H09 | 180.0° | 179.6° |
| C10 | C09 | C08 | N07 | 178.3° | 179.7° |
| C09 | C10 | C11 | H11 | 179.3° | 180.0° |
| C09 | C08 | N07 | C06 | 56.0° | 37.1° |
| C09 | C08 | C13 | H13 | 179.1° | 180.0° |
| C08 | C09 | C10 | H10 | 178.0° | 179.7° |
| C09 | C08 | N07 | H142 | 124.0° | 143.0° |
| C08 | N07 | C06 | H142 | 180.0° | 179.9° |
| C08 | N07 | C06 | N14 | 174.0° | 5.5° |
| C08 | N07 | C06 | C05 | 5.3° | 174.4° |
| N07 | C08 | C13 | H13 | 2.8° | 0.1° |
| N07 | C08 | C09 | H09 | 1.7° | 0.1° |
| N07 | C06 | N14 | C05 | 179.2° | 179.9° |
| N07 | C06 | C05 | S01 | 127.0° | 0.1° |
| N07 | C06 | C05 | C04 | 51.6° | 179.7° |
| N07 | C06 | N14 | H141 | 179.3° | 179.9° |
| N14 | C06 | C05 | S01 | 52.2° | 180.0° |
| N14 | C06 | C05 | C04 | 129.2° | 0.4° |
| N14 | C06 | N07 | H142 | 6.0° | 174.4° |
| C06 | C05 | S01 | C04 | 178.8° | 179.6° |
| C06 | C05 | S01 | C02 | 178.6° | 179.9° |
| C06 | C05 | C04 | C03 | 178.3° | 179.8° |
| C05 | C06 | N14 | H141 | 0.0° | 0.0° |
| C05 | C06 | N07 | H142 | 174.7° | 5.7° |
| C06 | C05 | C04 | H04 | 1.8° | 0.1° |
| C05 | S01 | C02 | C03 | 0.1° | 0.0° |
| S01 | C05 | C04 | C03 | 0.5° | 0.5° |
| S01 | C05 | C04 | H04 | 179.5° | 179.8° |
| C05 | S01 | C02 | H02 | 179.9° | 180.0° |
| C04 | C05 | S01 | C02 | 0.2° | 0.3° |
| C05 | C04 | C03 | C02 | 0.6° | 0.5° |
| C05 | C04 | C03 | H04 | 180.0° | 179.7° |
| C05 | C04 | C03 | H03 | 179.4° | 179.8° |
| S01 | C02 | C03 | H02 | 180.0° | 180.0° |
| S01 | C02 | C03 | C04 | 0.4° | 0.3° |
| S01 | C02 | C03 | H03 | 179.6° | 180.0° |
| C02 | C03 | C04 | H03 | 180.0° | 179.7° |
| C02 | C03 | C04 | H04 | 179.4° | 179.8° |
| C04 | C03 | C02 | H02 | 179.6° | 179.7° |
| H221 | C22 | C21 | H211 | 83.3° | 122.2° |
| H221 | C22 | C21 | H212 | 38.9° | 0.0° |
| H221 | C22 | C18 | H18 | 54.2° | 23.9° |
| H222 | C22 | C21 | H211 | 40.2° | 0.0° |
| H222 | C22 | C21 | H212 | 162.4° | 122.2° |
| H222 | C22 | C18 | H18 | 177.7° | 146.2° |
| H211 | C21 | C20 | H201 | 11.0° | 23.7° |
| H211 | C21 | C20 | H202 | 110.3° | 146.1° |
| H212 | C21 | C20 | H201 | 133.2° | 98.4° |
| H212 | C21 | C20 | H202 | 11.9° | 23.9° |
| H18 | C18 | N19 | H19 | 170.9° | 161.1° |
| H18 | C18 | C17 | H171 | 72.7° | 57.4° |
| H18 | C18 | C17 | H172 | 168.1° | 177.4° |
| H201 | C20 | N19 | H19 | 22.5° | 38.7° |
| H202 | C20 | N19 | H19 | 143.8° | 161.1° |
| H171 | C17 | N16 | H16 | 176.4° | 176.1° |
| H172 | C17 | N16 | H16 | 57.2° | 63.9° |
| H16 | N16 | C15 | H151 | 170.0° | 176.1° |
| H16 | N16 | C15 | H152 | 51.2° | 63.9° |
| H11 | C11 | C10 | H10 | 0.7° | 0.1° |
| H10 | C10 | C09 | H09 | 2.0° | 0.0° |
| H04 | C04 | C03 | H03 | 0.6° | 0.0° |
| H02 | C02 | C03 | H03 | 0.4° | 0.0° |
