A71
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N1 | HN11 | sing | 0.88Å | 1.00Å | |
| N1 | HN12 | sing | 0.88Å | 1.00Å | |
| N1 | C2 | sing | 1.47Å | 1.51Å | |
| C2 | H21 | sing | 0.98Å | 1.10Å | |
| C2 | H22 | sing | 0.98Å | 1.10Å | |
| C2 | C3 | sing | 1.52Å | 1.55Å | |
| C3 | H31 | sing | 0.98Å | 1.10Å | |
| C3 | H32 | sing | 0.98Å | 1.10Å | |
| C3 | C4 | sing | 1.53Å | 1.54Å | |
| C4 | H41 | sing | 0.98Å | 1.10Å | |
| C4 | H42 | sing | 0.98Å | 1.10Å | |
| C4 | C5 | sing | 1.53Å | 1.54Å | |
| C5 | H51 | sing | 0.98Å | 1.10Å | |
| C5 | H52 | sing | 0.98Å | 1.10Å | |
| C5 | C6 | sing | 1.53Å | 1.55Å | |
| C6 | H61 | sing | 0.98Å | 1.10Å | |
| C6 | H62 | sing | 0.98Å | 1.10Å | |
| C6 | C7 | sing | 1.52Å | 1.54Å | |
| C7 | H71 | sing | 0.98Å | 1.10Å | |
| C7 | H72 | sing | 0.98Å | 1.10Å | |
| C7 | N8 | sing | 1.47Å | 1.49Å | |
| N8 | HN81 | sing | 0.88Å | 1.00Å | |
| N8 | HN82 | sing | 0.88Å | 1.00Å | |
| N8 | PT | sing | 2.03Å | 1.99Å | |
| N9 | PT | sing | 2.02Å | 1.95Å | |
| N9 | HN91 | sing | 0.90Å | 1.00Å | |
| N9 | HN92 | sing | 0.90Å | 1.00Å | |
| N9 | HN93 | sing | 0.90Å | 1.00Å | |
| N10 | PT | sing | 2.03Å | 1.98Å | |
| N10 | H101 | sing | 0.90Å | 1.00Å | |
| N10 | H102 | sing | 0.90Å | 1.00Å | |
| N10 | H103 | sing | 0.90Å | 1.00Å | |
| PT | N11 | sing | 2.03Å | 1.99Å | |
| N11 | H111 | sing | 0.90Å | 1.00Å | |
| N11 | H112 | sing | 0.90Å | 1.00Å | |
| N11 | H113 | sing | 0.90Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| HN11 | N1 | HN12 | 109.5° | 107.5° |
| HN11 | N1 | C2 | 109.5° | 109.1° |
| HN12 | N1 | C2 | 109.5° | 110.0° |
| N1 | C2 | H21 | 109.8° | 107.7° |
| N1 | C2 | H22 | 109.8° | 107.9° |
| N1 | C2 | C3 | 108.1° | 114.4° |
| H21 | C2 | H22 | 109.5° | 107.5° |
| H21 | C2 | C3 | 109.8° | 109.6° |
| H22 | C2 | C3 | 109.8° | 109.5° |
| C2 | C3 | H31 | 109.2° | 108.6° |
| C2 | C3 | H32 | 109.2° | 108.5° |
| C2 | C3 | C4 | 110.7° | 114.6° |
| H31 | C3 | H32 | 109.5° | 107.3° |
| H31 | C3 | C4 | 109.1° | 108.4° |
| H32 | C3 | C4 | 109.2° | 109.2° |
| C3 | C4 | H41 | 108.8° | 108.9° |
| C3 | C4 | H42 | 108.7° | 108.2° |
| C3 | C4 | C5 | 112.3° | 116.3° |
| H41 | C4 | H42 | 109.5° | 106.6° |
| H41 | C4 | C5 | 108.7° | 108.5° |
| H42 | C4 | C5 | 108.8° | 108.0° |
| C4 | C5 | H51 | 108.4° | 107.9° |
| C4 | C5 | H52 | 108.3° | 108.4° |
| C4 | C5 | C6 | 113.9° | 116.5° |
| H51 | C5 | H52 | 109.5° | 106.6° |
| H51 | C5 | C6 | 108.3° | 108.0° |
| H52 | C5 | C6 | 108.3° | 108.9° |
| C5 | C6 | H61 | 109.2° | 109.2° |
| C5 | C6 | H62 | 109.2° | 108.3° |
| C5 | C6 | C7 | 110.5° | 115.2° |
| H61 | C6 | H62 | 109.5° | 107.1° |
| H61 | C6 | C7 | 109.2° | 108.5° |
| H62 | C6 | C7 | 109.2° | 108.3° |
| C6 | C7 | H71 | 110.0° | 107.8° |
| C6 | C7 | H72 | 110.1° | 112.0° |
| C6 | C7 | N8 | 107.1° | 115.4° |
| H71 | C7 | H72 | 109.5° | 106.4° |
| H71 | C7 | N8 | 110.1° | 107.0° |
| H72 | C7 | N8 | 110.0° | 107.8° |
| C7 | N8 | HN81 | 108.8° | 108.5° |
| C7 | N8 | HN82 | 108.8° | 109.7° |
| C7 | N8 | PT | 112.1° | 113.5° |
| HN81 | N8 | HN82 | 109.5° | 107.1° |
| HN81 | N8 | PT | 108.8° | 107.9° |
| HN82 | N8 | PT | 108.8° | 109.9° |
| N8 | PT | N9 | 91.1° | 87.8° |
| N8 | PT | N10 | 88.6° | 92.8° |
| N8 | PT | N11 | 176.3° | 178.9° |
| PT | N9 | HN91 | 109.5° | 111.6° |
| PT | N9 | HN92 | 109.5° | 110.7° |
| PT | N9 | HN93 | 109.4° | 111.0° |
| N9 | PT | N10 | 179.6° | 177.0° |
| N9 | PT | N11 | 90.8° | 91.1° |
| HN91 | N9 | HN92 | 109.5° | 107.6° |
| HN91 | N9 | HN93 | 109.5° | 107.9° |
| HN92 | N9 | HN93 | 109.5° | 107.9° |
| PT | N10 | H101 | 109.5° | 111.8° |
| PT | N10 | H102 | 109.5° | 112.2° |
| PT | N10 | H103 | 109.5° | 109.9° |
| N10 | PT | N11 | 89.5° | 88.3° |
| H101 | N10 | H102 | 109.5° | 107.6° |
| H101 | N10 | H103 | 109.5° | 107.5° |
| H102 | N10 | H103 | 109.5° | 107.6° |
| PT | N11 | H111 | 109.5° | 111.3° |
| PT | N11 | H112 | 109.4° | 110.5° |
| PT | N11 | H113 | 109.5° | 111.5° |
| H111 | N11 | H112 | 109.5° | 107.8° |
| H111 | N11 | H113 | 109.5° | 107.7° |
| H112 | N11 | H113 | 109.5° | 107.9° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| HN11 | N1 | HN12 | C2 | 120.0° | 118.7° |
| HN11 | N1 | C2 | H21 | 60.2° | 62.6° |
| HN11 | N1 | C2 | H22 | 60.2° | 53.2° |
| HN11 | N1 | C2 | C3 | 180.0° | 175.3° |
| HN12 | N1 | C2 | H21 | 59.8° | 55.1° |
| HN12 | N1 | C2 | H22 | 179.8° | 170.9° |
| HN12 | N1 | C2 | C3 | 60.0° | 67.0° |
| N1 | C2 | H21 | H22 | 120.7° | 116.1° |
| N1 | C2 | H21 | C3 | 118.7° | 125.0° |
| N1 | C2 | H22 | C3 | 118.7° | 125.1° |
| N1 | C2 | C3 | H31 | 46.2° | 60.0° |
| N1 | C2 | C3 | H32 | 73.5° | 56.3° |
| N1 | C2 | C3 | C4 | 166.3° | 178.6° |
| H21 | C2 | H22 | C3 | 120.7° | 119.0° |
| H21 | C2 | C3 | H31 | 165.9° | 178.9° |
| H21 | C2 | C3 | H32 | 46.3° | 64.8° |
| H21 | C2 | C3 | C4 | 73.9° | 57.5° |
| H22 | C2 | C3 | H31 | 73.6° | 61.2° |
| H22 | C2 | C3 | H32 | 166.8° | 177.5° |
| H22 | C2 | C3 | C4 | 46.6° | 60.2° |
| C2 | C3 | H31 | H32 | 119.4° | 117.0° |
| C2 | C3 | H31 | C4 | 121.1° | 125.1° |
| C2 | C3 | H32 | C4 | 121.2° | 125.5° |
| C2 | C3 | C4 | H41 | 136.3° | 35.6° |
| C2 | C3 | C4 | H42 | 17.1° | 79.9° |
| C2 | C3 | C4 | C5 | 103.3° | 158.4° |
| H31 | C3 | H32 | C4 | 119.4° | 117.4° |
| H31 | C3 | C4 | H41 | 103.6° | 157.0° |
| H31 | C3 | C4 | H42 | 137.3° | 41.5° |
| H31 | C3 | C4 | C5 | 16.8° | 80.1° |
| H32 | C3 | C4 | H41 | 16.1° | 86.3° |
| H32 | C3 | C4 | H42 | 103.1° | 158.2° |
| H32 | C3 | C4 | C5 | 136.5° | 36.5° |
| C3 | C4 | H41 | H42 | 118.7° | 116.5° |
| C3 | C4 | H41 | C5 | 122.6° | 127.4° |
| C3 | C4 | H42 | C5 | 122.6° | 126.6° |
| C3 | C4 | C5 | H51 | 57.4° | 145.3° |
| C3 | C4 | C5 | H52 | 61.3° | 30.1° |
| C3 | C4 | C5 | C6 | 178.0° | 93.1° |
| H41 | C4 | H42 | C5 | 118.7° | 116.4° |
| H41 | C4 | C5 | H51 | 177.8° | 91.7° |
| H41 | C4 | C5 | H52 | 59.1° | 153.2° |
| H41 | C4 | C5 | C6 | 61.6° | 30.0° |
| H42 | C4 | C5 | H51 | 63.1° | 23.5° |
| H42 | C4 | C5 | H52 | 178.2° | 91.6° |
| H42 | C4 | C5 | C6 | 57.6° | 145.2° |
| C4 | C5 | H51 | H52 | 118.0° | 116.3° |
| C4 | C5 | H51 | C6 | 124.1° | 126.7° |
| C4 | C5 | H52 | C6 | 124.1° | 127.7° |
| C4 | C5 | C6 | H61 | 79.3° | 31.2° |
| C4 | C5 | C6 | H62 | 40.4° | 85.1° |
| C4 | C5 | C6 | C7 | 160.6° | 153.5° |
| H51 | C5 | H52 | C6 | 118.0° | 116.4° |
| H51 | C5 | C6 | H61 | 160.0° | 152.8° |
| H51 | C5 | C6 | H62 | 80.3° | 36.5° |
| H51 | C5 | C6 | C7 | 39.9° | 84.9° |
| H52 | C5 | C6 | H61 | 41.3° | 91.8° |
| H52 | C5 | C6 | H62 | 161.0° | 151.9° |
| H52 | C5 | C6 | C7 | 78.8° | 30.5° |
| C5 | C6 | H61 | H62 | 119.5° | 117.0° |
| C5 | C6 | H61 | C7 | 121.0° | 126.2° |
| C5 | C6 | H62 | C7 | 121.0° | 125.6° |
| C5 | C6 | C7 | H71 | 155.3° | 132.0° |
| C5 | C6 | C7 | H72 | 34.5° | 15.3° |
| C5 | C6 | C7 | N8 | 85.1° | 108.5° |
| H61 | C6 | H62 | C7 | 119.5° | 116.8° |
| H61 | C6 | C7 | H71 | 84.6° | 105.3° |
| H61 | C6 | C7 | H72 | 154.7° | 137.9° |
| H61 | C6 | C7 | N8 | 35.1° | 14.2° |
| H62 | C6 | C7 | H71 | 35.1° | 10.6° |
| H62 | C6 | C7 | H72 | 85.6° | 106.1° |
| H62 | C6 | C7 | N8 | 154.8° | 130.1° |
| C6 | C7 | H71 | H72 | 121.1° | 120.3° |
| C6 | C7 | H71 | N8 | 117.8° | 124.7° |
| C6 | C7 | H72 | N8 | 117.8° | 128.0° |
| C6 | C7 | N8 | HN81 | 178.9° | 177.2° |
| C6 | C7 | N8 | HN82 | 59.7° | 66.1° |
| C6 | C7 | N8 | PT | 60.7° | 57.2° |
| H71 | C7 | H72 | N8 | 121.1° | 114.5° |
| H71 | C7 | N8 | HN81 | 61.4° | 62.9° |
| H71 | C7 | N8 | HN82 | 179.3° | 53.8° |
| H71 | C7 | N8 | PT | 58.9° | 177.2° |
| H72 | C7 | N8 | HN81 | 59.3° | 51.3° |
| H72 | C7 | N8 | HN82 | 59.9° | 167.9° |
| H72 | C7 | N8 | PT | 179.7° | 68.7° |
| C7 | N8 | HN81 | HN82 | 118.8° | 118.3° |
| C7 | N8 | HN81 | PT | 122.4° | 123.4° |
| C7 | N8 | HN82 | PT | 122.4° | 125.5° |
| C7 | N8 | PT | N9 | 102.2° | 80.4° |
| C7 | N8 | PT | N10 | 77.6° | 102.6° |
| C7 | N8 | PT | N11 | 136.2° | 81.7° |
| HN81 | N8 | HN82 | PT | 118.8° | 117.0° |
| HN81 | N8 | PT | N9 | 137.4° | 39.9° |
| HN81 | N8 | PT | N10 | 42.8° | 137.1° |
| HN81 | N8 | PT | N11 | 15.9° | 38.6° |
| HN82 | N8 | PT | N9 | 18.2° | 156.4° |
| HN82 | N8 | PT | N10 | 162.0° | 20.6° |
| HN82 | N8 | PT | N11 | 103.4° | 155.1° |
| N8 | PT | N9 | N10 | 32.1° | 102.0° |
| N8 | PT | N9 | N11 | 176.8° | 180.0° |
| N8 | PT | N9 | HN91 | 180.0° | 171.3° |
| N8 | PT | N9 | HN92 | 60.0° | 51.5° |
| N8 | PT | N9 | HN93 | 60.0° | 68.3° |
| N8 | PT | N10 | N11 | 176.8° | 179.9° |
| N8 | PT | N10 | H101 | 180.0° | 133.0° |
| N8 | PT | N10 | H102 | 60.0° | 12.1° |
| N8 | PT | N10 | H103 | 60.0° | 107.6° |
| N8 | PT | N11 | H111 | 180.0° | 153.8° |
| N8 | PT | N11 | H112 | 60.0° | 86.4° |
| N8 | PT | N11 | H113 | 60.0° | 33.6° |
| PT | N9 | HN91 | HN92 | 120.0° | 121.6° |
| PT | N9 | HN91 | HN93 | 120.0° | 122.2° |
| PT | N9 | HN92 | HN93 | 120.0° | 121.7° |
| N9 | PT | N10 | N11 | 151.1° | 78.0° |
| N9 | PT | N10 | H101 | 147.9° | 125.1° |
| N9 | PT | N10 | H102 | 27.9° | 114.0° |
| N9 | PT | N10 | H103 | 92.1° | 5.7° |
| N9 | PT | N11 | H111 | 58.5° | 152.5° |
| N9 | PT | N11 | H112 | 178.5° | 87.7° |
| N9 | PT | N11 | H113 | 61.5° | 32.3° |
| HN91 | N9 | HN92 | HN93 | 120.0° | 116.1° |
| HN91 | N9 | PT | N10 | 147.9° | 69.3° |
| HN91 | N9 | PT | N11 | 3.2° | 8.7° |
| HN92 | N9 | PT | N10 | 92.1° | 50.5° |
| HN92 | N9 | PT | N11 | 116.8° | 128.5° |
| HN93 | N9 | PT | N10 | 27.9° | 170.3° |
| HN93 | N9 | PT | N11 | 123.2° | 111.7° |
| PT | N10 | H101 | H102 | 120.0° | 123.6° |
| PT | N10 | H101 | H103 | 120.0° | 120.7° |
| PT | N10 | H102 | H103 | 120.0° | 121.0° |
| N10 | PT | N11 | H111 | 121.3° | 30.5° |
| N10 | PT | N11 | H112 | 1.3° | 89.3° |
| N10 | PT | N11 | H113 | 118.7° | 150.7° |
| H101 | N10 | H102 | H103 | 120.0° | 115.6° |
| H101 | N10 | PT | N11 | 3.2° | 47.0° |
| H102 | N10 | PT | N11 | 123.2° | 168.0° |
| H103 | N10 | PT | N11 | 116.8° | 72.3° |
| PT | N11 | H111 | H112 | 120.0° | 121.3° |
| PT | N11 | H111 | H113 | 120.0° | 122.4° |
| PT | N11 | H112 | H113 | 120.0° | 122.1° |
| H111 | N11 | H112 | H113 | 120.0° | 116.1° |
