MHI
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | sing | 1.53Å | 1.49Å | |
| N1 | C2 | sing | 1.47Å | 1.45Å | |
| O1 | C3 | doub | 1.21Å | 1.21Å | |
| C2 | C3 | sing | 1.51Å | 1.50Å | |
| N2 | C3 | sing | 1.35Å | 1.44Å | |
| N2 | C4 | sing | 1.46Å | 1.44Å | |
| O2 | C5 | doub | 1.21Å | 1.26Å | |
| N3 | C8 | sing | 1.35Å | 1.46Å | |
| N3 | C9 | sing | 1.47Å | 1.44Å | |
| O3 | C5 | sing | 1.34Å | 1.30Å | |
| C4 | C5 | sing | 1.51Å | 1.56Å | |
| C4 | C6 | sing | 1.53Å | 1.52Å | |
| N4 | C14 | sing | 1.47Å | 1.53Å | |
| O4 | C8 | doub | 1.21Å | 1.22Å | |
| O5 | C10 | doub | 1.21Å | 1.23Å | |
| C6 | C7 | sing | 1.53Å | 1.53Å | |
| O6 | C10 | sing | 1.34Å | 1.33Å | |
| C7 | C8 | sing | 1.51Å | 1.52Å | |
| O7 | C15 | doub | 1.21Å | 1.24Å | |
| O8 | C15 | sing | 1.34Å | 1.25Å | |
| C9 | C10 | sing | 1.51Å | 1.55Å | |
| C9 | C11 | sing | 1.53Å | 1.52Å | |
| C11 | C12 | sing | 1.53Å | 1.51Å | |
| C12 | C13 | sing | 1.53Å | 1.51Å | |
| C13 | C14 | sing | 1.53Å | 1.61Å | |
| C15 | C14 | sing | 1.51Å | 1.55Å | |
| C1 | H11C | sing | 1.09Å | 1.10Å | |
| C1 | H12C | sing | 1.09Å | 1.10Å | |
| C1 | H13C | sing | 1.09Å | 1.10Å | |
| C2 | H2 | sing | 1.09Å | 1.10Å | |
| N1 | H11N | sing | 1.01Å | 1.00Å | |
| N1 | H12N | sing | 1.01Å | 1.00Å | |
| N2 | HA | sing | 0.97Å | 1.00Å | |
| C4 | H4 | sing | 1.09Å | 1.10Å | |
| N3 | H3 | sing | 0.97Å | 1.00Å | |
| C9 | H9 | sing | 1.09Å | 1.10Å | |
| O3 | HB | sing | 0.97Å | 0.95Å | |
| C6 | H61C | sing | 1.09Å | 1.10Å | |
| C6 | H62C | sing | 1.09Å | 1.10Å | |
| N4 | H41N | sing | 1.01Å | 1.00Å | |
| N4 | H42N | sing | 1.01Å | 1.00Å | |
| C14 | H14 | sing | 1.09Å | 1.10Å | |
| C7 | H71C | sing | 1.09Å | 1.10Å | |
| C7 | H72C | sing | 1.09Å | 1.10Å | |
| O6 | H6 | sing | 0.97Å | 0.95Å | |
| O8 | H8 | sing | 0.97Å | 0.95Å | |
| C11 | H111 | sing | 1.09Å | 1.10Å | |
| C11 | H112 | sing | 1.09Å | 1.10Å | |
| 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 |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C1 | C2 | N1 | 110.6° | 109.5° |
| C1 | C2 | C3 | 110.7° | 109.5° |
| C2 | C1 | H11C | 109.5° | 109.4° |
| C2 | C1 | H12C | 109.5° | 109.5° |
| C2 | C1 | H13C | 109.5° | 109.4° |
| C1 | C2 | H2 | 108.0° | 109.5° |
| N1 | C2 | C3 | 109.7° | 109.5° |
| N1 | C2 | H2 | 108.9° | 109.5° |
| C2 | N1 | H11N | 109.5° | 111.0° |
| C2 | N1 | H12N | 109.5° | 111.0° |
| O1 | C3 | C2 | 119.7° | 120.0° |
| O1 | C3 | N2 | 118.7° | 120.0° |
| C2 | C3 | N2 | 119.7° | 120.0° |
| C3 | C2 | H2 | 108.9° | 109.5° |
| C3 | N2 | C4 | 121.3° | 120.0° |
| C3 | N2 | HA | 119.3° | 120.0° |
| N2 | C4 | C5 | 110.2° | 109.5° |
| N2 | C4 | C6 | 109.5° | 109.5° |
| C4 | N2 | HA | 119.3° | 120.0° |
| N2 | C4 | H4 | 107.7° | 109.5° |
| O2 | C5 | O3 | 125.3° | 120.0° |
| O2 | C5 | C4 | 119.9° | 120.0° |
| C8 | N3 | C9 | 119.5° | 119.9° |
| N3 | C8 | O4 | 120.7° | 120.0° |
| N3 | C8 | C7 | 117.7° | 120.0° |
| C8 | N3 | H3 | 120.3° | 120.0° |
| N3 | C9 | C10 | 110.1° | 109.5° |
| N3 | C9 | C11 | 110.6° | 109.4° |
| C9 | N3 | H3 | 120.2° | 120.0° |
| N3 | C9 | H9 | 108.8° | 109.5° |
| O3 | C5 | C4 | 114.7° | 120.0° |
| C5 | O3 | HB | 109.5° | 117.0° |
| C5 | C4 | C6 | 105.4° | 109.5° |
| C5 | C4 | H4 | 111.6° | 109.5° |
| C4 | C6 | C7 | 115.6° | 109.5° |
| C6 | C4 | H4 | 112.4° | 109.4° |
| C4 | C6 | H61C | 107.5° | 109.5° |
| C4 | C6 | H62C | 106.1° | 109.4° |
| N4 | C14 | C13 | 112.3° | 109.4° |
| N4 | C14 | C15 | 109.8° | 109.5° |
| C14 | N4 | H41N | 109.5° | 111.0° |
| C14 | N4 | H42N | 109.5° | 110.9° |
| N4 | C14 | H14 | 106.9° | 109.4° |
| O4 | C8 | C7 | 121.4° | 120.0° |
| O5 | C10 | O6 | 123.9° | 120.0° |
| O5 | C10 | C9 | 121.0° | 120.0° |
| C6 | C7 | C8 | 120.2° | 109.5° |
| C7 | C6 | H61C | 107.5° | 109.5° |
| C7 | C6 | H62C | 106.1° | 109.5° |
| C6 | C7 | H71C | 106.0° | 109.5° |
| C6 | C7 | H72C | 103.5° | 109.5° |
| O6 | C10 | C9 | 115.0° | 120.0° |
| C10 | O6 | H6 | 109.5° | 117.0° |
| C8 | C7 | H71C | 106.0° | 109.5° |
| C8 | C7 | H72C | 103.5° | 109.5° |
| O7 | C15 | O8 | 125.8° | 120.0° |
| O7 | C15 | C14 | 116.6° | 120.0° |
| O8 | C15 | C14 | 117.6° | 120.0° |
| C15 | O8 | H8 | 109.5° | 117.0° |
| C10 | C9 | C11 | 111.1° | 109.5° |
| C10 | C9 | H9 | 108.4° | 109.5° |
| C9 | C11 | C12 | 117.8° | 109.5° |
| C11 | C9 | H9 | 107.8° | 109.5° |
| C9 | C11 | H111 | 106.8° | 109.5° |
| C9 | C11 | H112 | 104.9° | 109.5° |
| C11 | C12 | C13 | 116.6° | 109.5° |
| C12 | C11 | H111 | 106.8° | 109.5° |
| C12 | C11 | H112 | 104.8° | 109.4° |
| C11 | C12 | H121 | 107.1° | 109.5° |
| C11 | C12 | H122 | 105.5° | 109.4° |
| C12 | C13 | C14 | 115.9° | 109.5° |
| C13 | C12 | H121 | 107.2° | 109.5° |
| C13 | C12 | H122 | 105.5° | 109.5° |
| C12 | C13 | H131 | 107.4° | 109.5° |
| C12 | C13 | H132 | 105.9° | 109.5° |
| C13 | C14 | C15 | 108.1° | 109.5° |
| C13 | C14 | H14 | 108.6° | 109.5° |
| C14 | C13 | H131 | 107.4° | 109.5° |
| C14 | C13 | H132 | 105.9° | 109.4° |
| C15 | C14 | H14 | 111.1° | 109.5° |
| H11C | C1 | H12C | 109.4° | 109.5° |
| H11C | C1 | H13C | 109.5° | 109.5° |
| H12C | C1 | H13C | 109.5° | 109.5° |
| H11N | N1 | H12N | 109.4° | 111.0° |
| H61C | C6 | H62C | 114.4° | 109.5° |
| H41N | N4 | H42N | 109.5° | 111.0° |
| H71C | C7 | H72C | 118.3° | 109.5° |
| H111 | C11 | H112 | 116.2° | 109.5° |
| H121 | C12 | H122 | 115.2° | 109.5° |
| H131 | C13 | H132 | 114.6° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C1 | C2 | N1 | C3 | 122.3° | 120.0° |
| C1 | C2 | N1 | H2 | 118.6° | 120.0° |
| C1 | C2 | C3 | O1 | 24.9° | 100.0° |
| C1 | C2 | C3 | H2 | 118.6° | 120.0° |
| C1 | C2 | C3 | N2 | 170.6° | 80.0° |
| C2 | C1 | H11C | H12C | 120.0° | 120.0° |
| C2 | C1 | H11C | H13C | 120.0° | 119.9° |
| C2 | C1 | H12C | H13C | 120.0° | 120.0° |
| C1 | C2 | N1 | H11N | 13.6° | 176.1° |
| C1 | C2 | N1 | H12N | 133.5° | 60.0° |
| N1 | C2 | C3 | O1 | 97.4° | 20.0° |
| N1 | C2 | C3 | H2 | 119.1° | 120.0° |
| N1 | C2 | C3 | N2 | 67.1° | 160.0° |
| N1 | C2 | C1 | H11C | 164.0° | 60.0° |
| N1 | C2 | C1 | H12C | 76.0° | 180.0° |
| N1 | C2 | C1 | H13C | 44.0° | 60.0° |
| C2 | N1 | H11N | H12N | 120.0° | 123.9° |
| O1 | C3 | C2 | N2 | 164.5° | 180.0° |
| O1 | C3 | N2 | C4 | 73.3° | 0.0° |
| O1 | C3 | C2 | H2 | 143.5° | 140.0° |
| O1 | C3 | N2 | HA | 106.7° | 180.0° |
| C2 | C3 | N2 | C4 | 122.0° | 180.0° |
| C3 | C2 | C1 | H11C | 42.2° | 60.0° |
| C3 | C2 | C1 | H12C | 162.2° | 60.0° |
| C3 | C2 | C1 | H13C | 77.8° | 180.0° |
| C3 | C2 | N1 | H11N | 135.9° | 63.9° |
| C3 | C2 | N1 | H12N | 104.1° | 60.0° |
| C2 | C3 | N2 | HA | 58.0° | 0.0° |
| C3 | N2 | C4 | HA | 180.0° | 180.0° |
| C3 | N2 | C4 | C5 | 171.3° | 85.0° |
| C3 | N2 | C4 | C6 | 73.2° | 155.0° |
| N2 | C3 | C2 | H2 | 52.0° | 40.0° |
| C3 | N2 | C4 | H4 | 49.3° | 35.0° |
| N2 | C4 | C5 | O2 | 29.4° | 0.0° |
| N2 | C4 | C5 | O3 | 152.3° | 180.0° |
| N2 | C4 | C5 | C6 | 118.0° | 120.0° |
| N2 | C4 | C5 | H4 | 119.7° | 120.0° |
| N2 | C4 | C6 | H4 | 119.7° | 120.0° |
| N2 | C4 | C6 | C7 | 153.3° | 65.0° |
| N2 | C4 | C6 | H61C | 86.8° | 175.0° |
| N2 | C4 | C6 | H62C | 36.0° | 55.0° |
| O2 | C5 | O3 | C4 | 178.2° | 180.0° |
| O2 | C5 | C4 | C6 | 88.6° | 120.0° |
| O2 | C5 | C4 | H4 | 149.1° | 120.0° |
| O2 | C5 | O3 | HB | 0.0° | 0.1° |
| C8 | N3 | C9 | H3 | 180.0° | 180.0° |
| N3 | C8 | O4 | C7 | 175.4° | 180.0° |
| N3 | C8 | C7 | C6 | 168.8° | 180.0° |
| C8 | N3 | C9 | C10 | 97.8° | 85.0° |
| C8 | N3 | C9 | C11 | 139.0° | 155.0° |
| C8 | N3 | C9 | H9 | 20.8° | 35.0° |
| N3 | C8 | C7 | H71C | 71.2° | 60.0° |
| N3 | C8 | C7 | H72C | 54.0° | 60.0° |
| C9 | N3 | C8 | O4 | 6.5° | 0.0° |
| N3 | C9 | C10 | O5 | 6.4° | 0.0° |
| N3 | C9 | C10 | O6 | 170.7° | 180.0° |
| C9 | N3 | C8 | C7 | 178.0° | 180.0° |
| N3 | C9 | C10 | C11 | 122.9° | 120.0° |
| N3 | C9 | C10 | H9 | 118.9° | 120.0° |
| N3 | C9 | C11 | H9 | 118.8° | 120.0° |
| N3 | C9 | C11 | C12 | 25.7° | 65.0° |
| N3 | C9 | C11 | H111 | 94.3° | 55.0° |
| N3 | C9 | C11 | H112 | 141.7° | 175.0° |
| O3 | C5 | C4 | C6 | 89.7° | 60.0° |
| O3 | C5 | C4 | H4 | 32.6° | 60.0° |
| C5 | C4 | C6 | H4 | 121.8° | 120.0° |
| C5 | C4 | C6 | C7 | 88.2° | 175.0° |
| C5 | C4 | N2 | HA | 8.7° | 95.0° |
| C4 | C5 | O3 | HB | 178.2° | 179.9° |
| C5 | C4 | C6 | H61C | 31.8° | 55.0° |
| C5 | C4 | C6 | H62C | 154.6° | 65.0° |
| C4 | C6 | C7 | H61C | 120.0° | 120.0° |
| C4 | C6 | C7 | H62C | 117.3° | 120.0° |
| C4 | C6 | C7 | C8 | 168.6° | 180.0° |
| C6 | C4 | N2 | HA | 106.8° | 25.0° |
| C4 | C6 | H61C | H62C | 117.5° | 120.0° |
| C4 | C6 | C7 | H71C | 71.4° | 60.0° |
| C4 | C6 | C7 | H72C | 53.8° | 60.0° |
| N4 | C14 | C15 | O7 | 156.8° | 20.0° |
| N4 | C14 | C15 | O8 | 23.2° | 160.0° |
| N4 | C14 | C13 | C12 | 63.2° | 65.0° |
| N4 | C14 | C13 | C15 | 121.3° | 120.0° |
| N4 | C14 | C13 | H14 | 118.0° | 119.9° |
| N4 | C14 | C15 | H14 | 118.1° | 120.0° |
| C14 | N4 | H41N | H42N | 120.0° | 123.9° |
| N4 | C14 | C13 | H131 | 56.8° | 55.1° |
| N4 | C14 | C13 | H132 | 179.7° | 175.0° |
| O4 | C8 | C7 | C6 | 6.7° | 0.0° |
| O4 | C8 | N3 | H3 | 173.5° | 180.0° |
| O4 | C8 | C7 | H71C | 113.3° | 120.0° |
| O4 | C8 | C7 | H72C | 121.5° | 120.0° |
| O5 | C10 | O6 | C9 | 177.0° | 180.0° |
| O5 | C10 | C9 | C11 | 116.5° | 120.0° |
| O5 | C10 | C9 | H9 | 125.2° | 120.0° |
| O5 | C10 | O6 | H6 | 0.0° | 0.0° |
| C6 | C7 | C8 | H71C | 120.0° | 120.0° |
| C6 | C7 | C8 | H72C | 114.8° | 120.0° |
| C7 | C6 | C4 | H4 | 33.6° | 55.0° |
| C7 | C6 | H61C | H62C | 117.5° | 120.0° |
| C6 | C7 | H71C | H72C | 115.6° | 120.0° |
| O6 | C10 | C9 | C11 | 66.4° | 60.0° |
| O6 | C10 | C9 | H9 | 51.9° | 60.0° |
| C7 | C8 | N3 | H3 | 2.0° | 0.0° |
| C8 | C7 | C6 | H61C | 48.6° | 60.0° |
| C8 | C7 | C6 | H62C | 74.2° | 60.0° |
| C8 | C7 | H71C | H72C | 115.6° | 120.0° |
| O7 | C15 | O8 | C14 | 180.0° | 180.0° |
| O7 | C15 | C14 | C13 | 34.0° | 100.0° |
| O7 | C15 | C14 | H14 | 85.1° | 140.0° |
| O7 | C15 | O8 | H8 | 0.0° | 0.1° |
| O8 | C15 | C14 | C13 | 146.0° | 80.0° |
| O8 | C15 | C14 | H14 | 94.9° | 40.0° |
| C10 | C9 | C11 | H9 | 118.6° | 120.0° |
| C10 | C9 | C11 | C12 | 148.2° | 175.0° |
| C10 | C9 | N3 | H3 | 82.2° | 95.0° |
| C9 | C10 | O6 | H6 | 177.0° | 180.0° |
| C10 | C9 | C11 | H111 | 28.2° | 65.0° |
| C10 | C9 | C11 | H112 | 95.7° | 55.1° |
| C9 | C11 | C12 | H111 | 120.0° | 120.0° |
| C9 | C11 | C12 | H112 | 116.1° | 120.0° |
| C9 | C11 | C12 | C13 | 153.5° | 180.0° |
| C11 | C9 | N3 | H3 | 41.0° | 25.0° |
| C9 | C11 | H111 | H112 | 116.6° | 120.1° |
| C9 | C11 | C12 | H121 | 33.5° | 60.0° |
| C9 | C11 | C12 | H122 | 89.8° | 60.0° |
| C11 | C12 | C13 | H121 | 120.0° | 120.0° |
| C11 | C12 | C13 | H122 | 116.7° | 119.9° |
| C11 | C12 | C13 | C14 | 15.3° | 180.0° |
| C12 | C11 | C9 | H9 | 93.2° | 55.0° |
| C12 | C11 | H111 | H112 | 116.6° | 119.9° |
| C11 | C12 | H121 | H122 | 117.1° | 119.9° |
| C11 | C12 | C13 | H131 | 104.7° | 60.0° |
| C11 | C12 | C13 | H132 | 132.4° | 60.1° |
| C12 | C13 | C14 | H131 | 120.0° | 120.1° |
| C12 | C13 | C14 | H132 | 117.1° | 120.0° |
| C12 | C13 | C14 | C15 | 175.5° | 175.0° |
| C12 | C13 | C14 | H14 | 54.8° | 54.9° |
| C13 | C12 | C11 | H111 | 86.5° | 59.9° |
| C13 | C12 | C11 | H112 | 37.4° | 60.0° |
| C13 | C12 | H121 | H122 | 117.1° | 120.0° |
| C12 | C13 | H131 | H132 | 117.4° | 120.0° |
| C13 | C14 | C15 | H14 | 119.1° | 120.0° |
| C13 | C14 | N4 | H41N | 127.9° | 63.9° |
| C13 | C14 | N4 | H42N | 112.0° | 60.0° |
| C14 | C13 | C12 | H121 | 135.3° | 60.0° |
| C14 | C13 | C12 | H122 | 101.4° | 60.1° |
| C14 | C13 | H131 | H132 | 117.4° | 119.9° |
| C15 | C14 | N4 | H41N | 7.6° | 176.1° |
| C15 | C14 | N4 | H42N | 127.7° | 60.0° |
| C14 | C15 | O8 | H8 | 180.0° | 179.9° |
| C15 | C14 | C13 | H131 | 64.5° | 65.0° |
| C15 | C14 | C13 | H132 | 58.4° | 55.0° |
| H11C | C1 | H12C | H13C | 120.0° | 120.0° |
| H11C | C1 | C2 | H2 | 76.9° | 180.0° |
| H12C | C1 | C2 | H2 | 43.1° | 60.0° |
| H13C | C1 | C2 | H2 | 163.1° | 60.0° |
| H2 | C2 | N1 | H11N | 105.0° | 56.1° |
| H2 | C2 | N1 | H12N | 15.0° | 180.0° |
| HA | N2 | C4 | H4 | 130.7° | 145.0° |
| H4 | C4 | C6 | H61C | 153.6° | 65.0° |
| H4 | C4 | C6 | H62C | 83.6° | 175.0° |
| H3 | N3 | C9 | H9 | 159.2° | 145.0° |
| H9 | C9 | C11 | H111 | 146.8° | 175.0° |
| H9 | C9 | C11 | H112 | 22.9° | 64.9° |
| H61C | C6 | C7 | H71C | 168.6° | 180.0° |
| H61C | C6 | C7 | H72C | 66.1° | 60.0° |
| H62C | C6 | C7 | H71C | 45.8° | 60.0° |
| H62C | C6 | C7 | H72C | 171.1° | 180.0° |
| H41N | N4 | C14 | H14 | 113.1° | 56.1° |
| H42N | N4 | C14 | H14 | 7.0° | 180.0° |
| H14 | C14 | C13 | H131 | 174.8° | 175.0° |
| H14 | C14 | C13 | H132 | 62.3° | 65.1° |
| H111 | C11 | C12 | H121 | 153.5° | 180.0° |
| H111 | C11 | C12 | H122 | 30.2° | 60.0° |
| H112 | C11 | C12 | H121 | 82.6° | 60.0° |
| H112 | C11 | C12 | H122 | 154.1° | 180.0° |
| H121 | C12 | C13 | H131 | 15.3° | 180.0° |
| H121 | C12 | C13 | H132 | 107.6° | 60.0° |
| H122 | C12 | C13 | H131 | 138.6° | 60.0° |
| H122 | C12 | C13 | H132 | 15.7° | NaN° |
