HJA
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O06 | C05 | doub | 1.21Å | 1.18Å | |
| C05 | N04 | sing | 1.35Å | 1.47Å | |
| C05 | O07 | sing | 1.35Å | 1.42Å | |
| N04 | C03 | sing | 1.46Å | 1.46Å | |
| O07 | C08 | sing | 1.45Å | 1.42Å | |
| C08 | C09 | sing | 1.53Å | 1.54Å | |
| C03 | C02 | sing | 1.53Å | 1.53Å | |
| C03 | C18 | sing | 1.51Å | 1.53Å | |
| C10 | C09 | sing | 1.53Å | 1.54Å | |
| C10 | C11 | sing | 1.53Å | 1.55Å | |
| C02 | N01 | sing | 1.47Å | 1.45Å | |
| C16 | C17 | sing | 1.53Å | 1.52Å | |
| C16 | C15 | sing | 1.53Å | 1.53Å | |
| C17 | C12 | sing | 1.53Å | 1.52Å | |
| C18 | O20 | doub | 1.21Å | 1.18Å | |
| C12 | C11 | sing | 1.53Å | 1.54Å | |
| C12 | C13 | sing | 1.53Å | 1.52Å | |
| C15 | C14 | sing | 1.53Å | 1.53Å | |
| C13 | C14 | sing | 1.53Å | 1.53Å | |
| N01 | H012 | sing | 1.01Å | 1.00Å | |
| N01 | H1 | sing | 1.01Å | 1.00Å | |
| C02 | H021 | sing | 1.09Å | 1.10Å | |
| C02 | H022 | sing | 1.09Å | 1.10Å | |
| C03 | H031 | sing | 1.09Å | 1.10Å | |
| N04 | H041 | sing | 0.97Å | 1.00Å | |
| C08 | H082 | sing | 1.09Å | 1.10Å | |
| C08 | H081 | sing | 1.09Å | 1.10Å | |
| C09 | H092 | sing | 1.09Å | 1.10Å | |
| C09 | H091 | sing | 1.09Å | 1.10Å | |
| C10 | H101 | sing | 1.09Å | 1.10Å | |
| C10 | H102 | sing | 1.09Å | 1.10Å | |
| C11 | H112 | sing | 1.09Å | 1.10Å | |
| C11 | H111 | sing | 1.09Å | 1.10Å | |
| C12 | H121 | sing | 1.09Å | 1.10Å | |
| C13 | H132 | sing | 1.09Å | 1.10Å | |
| C13 | H131 | sing | 1.09Å | 1.10Å | |
| C14 | H141 | sing | 1.09Å | 1.10Å | |
| C14 | H142 | sing | 1.09Å | 1.10Å | |
| C15 | H152 | sing | 1.09Å | 1.10Å | |
| C15 | H151 | sing | 1.09Å | 1.10Å | |
| C16 | H161 | sing | 1.09Å | 1.10Å | |
| C16 | H162 | sing | 1.09Å | 1.10Å | |
| C17 | H172 | sing | 1.09Å | 1.10Å | |
| C17 | H171 | sing | 1.09Å | 1.10Å | |
| C18 | S1 | sing | 1.71Å | 1.82Å | |
| S1 | H2 | sing | 1.41Å | 1.30Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O06 | C05 | N04 | 119.8° | 120.0° |
| O06 | C05 | O07 | 120.3° | 120.0° |
| N04 | C05 | O07 | 119.9° | 120.0° |
| C05 | N04 | C03 | 120.4° | 120.0° |
| C05 | N04 | H041 | 119.8° | 120.0° |
| C05 | O07 | C08 | 112.9° | 117.1° |
| N04 | C03 | C02 | 106.3° | 109.5° |
| N04 | C03 | C18 | 111.6° | 109.5° |
| N04 | C03 | H031 | 110.1° | 109.5° |
| C03 | N04 | H041 | 119.8° | 120.0° |
| O07 | C08 | C09 | 106.0° | 109.5° |
| O07 | C08 | H082 | 110.3° | 109.5° |
| O07 | C08 | H081 | 110.3° | 109.5° |
| C08 | C09 | C10 | 112.5° | 109.4° |
| C09 | C08 | H082 | 110.3° | 109.5° |
| C09 | C08 | H081 | 110.3° | 109.5° |
| C08 | C09 | H092 | 108.7° | 109.5° |
| C08 | C09 | H091 | 108.7° | 109.5° |
| C02 | C03 | C18 | 110.6° | 109.5° |
| C03 | C02 | N01 | 112.0° | 109.5° |
| C03 | C02 | H021 | 108.8° | 109.5° |
| C03 | C02 | H022 | 108.9° | 109.5° |
| C02 | C03 | H031 | 109.2° | 109.5° |
| C03 | C18 | O20 | 115.9° | 120.0° |
| C18 | C03 | H031 | 109.1° | 109.5° |
| C03 | C18 | S1 | 128.2° | 120.0° |
| C09 | C10 | C11 | 109.3° | 109.5° |
| C10 | C09 | H092 | 108.7° | 109.5° |
| C10 | C09 | H091 | 108.7° | 109.4° |
| C09 | C10 | H101 | 109.5° | 109.5° |
| C09 | C10 | H102 | 109.5° | 109.5° |
| C10 | C11 | C12 | 111.7° | 109.5° |
| C11 | C10 | H101 | 109.5° | 109.5° |
| C11 | C10 | H102 | 109.5° | 109.4° |
| C10 | C11 | H112 | 108.9° | 109.5° |
| C10 | C11 | H111 | 108.9° | 109.5° |
| C02 | N01 | H012 | 109.5° | 111.0° |
| C02 | N01 | H1 | 109.4° | 111.0° |
| N01 | C02 | H021 | 108.8° | 109.4° |
| N01 | C02 | H022 | 108.8° | 109.5° |
| C17 | C16 | C15 | 117.1° | 109.5° |
| C16 | C17 | C12 | 113.9° | 109.5° |
| C17 | C16 | H161 | 107.5° | 109.5° |
| C17 | C16 | H162 | 107.5° | 109.5° |
| C16 | C17 | H172 | 108.4° | 109.5° |
| C16 | C17 | H171 | 108.4° | 109.4° |
| C16 | C15 | C14 | 116.9° | 109.5° |
| C16 | C15 | H152 | 107.6° | 109.4° |
| C16 | C15 | H151 | 107.6° | 109.5° |
| C15 | C16 | H161 | 107.5° | 109.5° |
| C15 | C16 | H162 | 107.5° | 109.4° |
| C17 | C12 | C11 | 108.2° | 109.5° |
| C17 | C12 | C13 | 113.6° | 109.5° |
| C17 | C12 | H121 | 109.4° | 109.5° |
| C12 | C17 | H172 | 108.4° | 109.5° |
| C12 | C17 | H171 | 108.3° | 109.5° |
| O20 | C18 | S1 | 104.9° | 120.0° |
| C11 | C12 | C13 | 107.0° | 109.5° |
| C12 | C11 | H112 | 108.9° | 109.5° |
| C12 | C11 | H111 | 108.9° | 109.5° |
| C11 | C12 | H121 | 109.1° | 109.4° |
| C12 | C13 | C14 | 114.5° | 109.4° |
| C13 | C12 | H121 | 109.5° | 109.5° |
| C12 | C13 | H132 | 108.2° | 109.5° |
| C12 | C13 | H131 | 108.2° | 109.5° |
| C15 | C14 | C13 | 115.6° | 109.5° |
| C15 | C14 | H141 | 108.0° | 109.5° |
| C15 | C14 | H142 | 107.9° | 109.5° |
| C14 | C15 | H152 | 107.6° | 109.5° |
| C14 | C15 | H151 | 107.6° | 109.5° |
| C14 | C13 | H132 | 108.2° | 109.4° |
| C14 | C13 | H131 | 108.2° | 109.5° |
| C13 | C14 | H141 | 107.9° | 109.5° |
| C13 | C14 | H142 | 107.9° | 109.5° |
| H012 | N01 | H1 | 109.5° | 111.0° |
| H021 | C02 | H022 | 109.5° | 109.5° |
| H082 | C08 | H081 | 109.4° | 109.4° |
| H092 | C09 | H091 | 109.5° | 109.5° |
| H101 | C10 | H102 | 109.5° | 109.5° |
| H112 | C11 | H111 | 109.4° | 109.4° |
| H132 | C13 | H131 | 109.5° | 109.5° |
| H141 | C14 | H142 | 109.5° | 109.4° |
| H152 | C15 | H151 | 109.5° | 109.5° |
| H161 | C16 | H162 | 109.4° | 109.5° |
| H172 | C17 | H171 | 109.5° | 109.5° |
| C18 | S1 | H2 | 102.0° | 100.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O06 | C05 | N04 | O07 | 179.1° | 179.9° |
| O06 | C05 | N04 | C03 | 71.6° | 0.1° |
| O06 | C05 | O07 | C08 | 165.1° | 0.0° |
| O06 | C05 | N04 | H041 | 108.4° | 180.0° |
| C05 | N04 | C03 | H041 | 180.0° | 180.0° |
| N04 | C05 | O07 | C08 | 14.0° | 180.0° |
| C05 | N04 | C03 | C02 | 149.6° | 155.0° |
| C05 | N04 | C03 | C18 | 29.0° | 85.0° |
| C05 | N04 | C03 | H031 | 92.3° | 35.1° |
| O07 | C05 | N04 | C03 | 107.6° | 180.0° |
| C05 | O07 | C08 | C09 | 151.2° | 180.0° |
| O07 | C05 | N04 | H041 | 72.5° | 0.0° |
| C05 | O07 | C08 | H082 | 31.7° | 59.9° |
| C05 | O07 | C08 | H081 | 89.4° | 60.0° |
| N04 | C03 | C02 | C18 | 121.2° | 120.0° |
| N04 | C03 | C02 | H031 | 118.7° | 120.0° |
| N04 | C03 | C18 | H031 | 121.8° | 120.0° |
| N04 | C03 | C02 | N01 | 179.8° | 55.0° |
| N04 | C03 | C18 | O20 | 173.6° | 0.0° |
| N04 | C03 | C02 | H021 | 59.8° | 174.9° |
| N04 | C03 | C02 | H022 | 59.4° | 65.0° |
| N04 | C03 | C18 | S1 | 48.4° | 180.0° |
| O07 | C08 | C09 | H082 | 119.5° | 120.0° |
| O07 | C08 | C09 | H081 | 119.4° | 120.0° |
| O07 | C08 | C09 | C10 | 111.7° | 180.0° |
| O07 | C08 | H082 | H081 | 121.6° | 120.0° |
| O07 | C08 | C09 | H092 | 8.7° | 60.0° |
| O07 | C08 | C09 | H091 | 127.8° | 60.1° |
| C08 | C09 | C10 | H092 | 120.4° | 120.0° |
| C08 | C09 | C10 | H091 | 120.4° | 120.0° |
| C08 | C09 | C10 | C11 | 134.3° | 180.0° |
| C09 | C08 | H082 | H081 | 121.6° | 120.0° |
| C08 | C09 | H092 | H091 | 118.6° | 120.1° |
| C08 | C09 | C10 | H101 | 14.3° | 60.0° |
| C08 | C09 | C10 | H102 | 105.8° | 60.0° |
| C02 | C03 | C18 | H031 | 120.1° | 120.0° |
| C03 | C02 | N01 | H021 | 120.4° | 120.0° |
| C03 | C02 | N01 | H022 | 120.4° | 120.0° |
| C02 | C03 | C18 | O20 | 55.6° | 120.0° |
| C03 | C02 | N01 | H012 | 180.0° | 56.1° |
| C03 | C02 | N01 | H1 | 60.0° | 180.0° |
| C03 | C02 | H021 | H022 | 118.9° | 120.1° |
| C02 | C03 | N04 | H041 | 30.4° | 25.0° |
| C02 | C03 | C18 | S1 | 166.4° | 60.0° |
| C18 | C03 | C02 | N01 | 58.6° | 175.0° |
| C03 | C18 | O20 | S1 | 147.0° | 180.0° |
| C18 | C03 | C02 | H021 | 179.0° | 65.1° |
| C18 | C03 | C02 | H022 | 61.8° | 55.0° |
| C18 | C03 | N04 | H041 | 151.0° | 95.0° |
| C03 | C18 | S1 | H2 | 141.5° | 180.0° |
| C09 | C10 | C11 | H101 | 120.0° | 120.0° |
| C09 | C10 | C11 | H102 | 120.0° | 120.0° |
| C09 | C10 | C11 | C12 | 165.6° | 180.0° |
| C10 | C09 | C08 | H082 | 128.8° | 60.0° |
| C10 | C09 | C08 | H081 | 7.7° | 60.0° |
| C10 | C09 | H092 | H091 | 118.6° | 120.0° |
| C09 | C10 | H101 | H102 | 120.1° | 120.0° |
| C09 | C10 | C11 | H112 | 45.3° | 60.0° |
| C09 | C10 | C11 | H111 | 74.0° | 60.0° |
| C10 | C11 | C12 | C17 | 93.1° | 65.0° |
| C10 | C11 | C12 | H112 | 120.4° | 120.1° |
| C10 | C11 | C12 | H111 | 120.4° | 120.0° |
| C10 | C11 | C12 | C13 | 144.2° | 175.0° |
| C11 | C10 | C09 | H092 | 105.3° | 60.0° |
| C11 | C10 | C09 | H091 | 13.8° | 60.0° |
| C11 | C10 | H101 | H102 | 120.1° | 120.0° |
| C10 | C11 | H112 | H111 | 118.9° | 120.0° |
| C10 | C11 | C12 | H121 | 25.8° | 55.0° |
| C02 | N01 | H012 | H1 | 120.0° | 123.9° |
| N01 | C02 | H021 | H022 | 118.8° | 120.0° |
| N01 | C02 | C03 | H031 | 61.5° | 65.0° |
| C17 | C16 | C15 | H161 | 121.1° | 120.0° |
| C17 | C16 | C15 | H162 | 121.1° | 120.0° |
| C16 | C17 | C12 | H172 | 120.7° | 120.0° |
| C16 | C17 | C12 | H171 | 120.7° | 120.0° |
| C16 | C17 | C12 | C11 | 167.4° | 180.0° |
| C16 | C17 | C12 | C13 | 48.8° | 60.0° |
| C17 | C16 | C15 | C14 | 31.2° | 60.0° |
| C16 | C17 | C12 | H121 | 73.8° | 60.0° |
| C17 | C16 | C15 | H152 | 89.9° | 180.0° |
| C17 | C16 | C15 | H151 | 152.2° | 60.0° |
| C17 | C16 | H161 | H162 | 116.5° | 120.0° |
| C16 | C17 | H172 | H171 | 118.0° | 120.0° |
| C15 | C16 | C17 | C12 | 39.2° | 60.0° |
| C16 | C15 | C14 | H152 | 121.1° | 120.0° |
| C16 | C15 | C14 | H151 | 121.1° | 120.0° |
| C16 | C15 | C14 | C13 | 32.2° | 60.0° |
| C16 | C15 | C14 | H141 | 153.1° | 60.1° |
| C16 | C15 | C14 | H142 | 88.6° | 180.0° |
| C16 | C15 | H152 | H151 | 116.6° | 120.0° |
| C15 | C16 | H161 | H162 | 116.5° | 120.0° |
| C15 | C16 | C17 | H172 | 159.9° | 60.0° |
| C15 | C16 | C17 | H171 | 81.4° | 180.0° |
| C17 | C12 | C11 | C13 | 122.7° | 120.0° |
| C17 | C12 | C11 | H121 | 118.9° | 120.0° |
| C17 | C12 | C13 | H121 | 122.6° | 120.0° |
| C17 | C12 | C13 | C14 | 50.8° | 60.0° |
| C17 | C12 | C11 | H112 | 146.6° | 175.0° |
| C17 | C12 | C11 | H111 | 27.3° | 55.1° |
| C17 | C12 | C13 | H132 | 171.5° | 179.9° |
| C17 | C12 | C13 | H131 | 70.0° | 60.0° |
| C12 | C17 | C16 | H161 | 160.3° | 60.0° |
| C12 | C17 | C16 | H162 | 81.9° | 179.9° |
| C12 | C17 | H172 | H171 | 118.0° | 120.1° |
| O20 | C18 | C03 | H031 | 64.6° | 120.0° |
| O20 | C18 | S1 | H2 | 0.0° | 0.0° |
| C11 | C12 | C13 | H121 | 118.1° | 120.0° |
| C11 | C12 | C13 | C14 | 170.0° | 180.0° |
| C12 | C11 | C10 | H101 | 74.4° | 60.0° |
| C12 | C11 | C10 | H102 | 45.7° | 60.0° |
| C12 | C11 | H112 | H111 | 119.0° | 120.0° |
| C11 | C12 | C13 | H132 | 69.2° | 60.1° |
| C11 | C12 | C13 | H131 | 49.3° | 60.0° |
| C11 | C12 | C17 | H172 | 71.9° | 60.1° |
| C11 | C12 | C17 | H171 | 46.7° | 60.0° |
| C12 | C13 | C14 | C15 | 42.2° | 60.0° |
| C12 | C13 | C14 | H132 | 120.7° | 120.0° |
| C12 | C13 | C14 | H131 | 120.7° | 120.0° |
| C13 | C12 | C11 | H112 | 23.8° | 55.0° |
| C13 | C12 | C11 | H111 | 95.5° | 65.0° |
| C12 | C13 | H132 | H131 | 117.7° | 120.1° |
| C12 | C13 | C14 | H141 | 163.1° | 60.0° |
| C12 | C13 | C14 | H142 | 78.7° | 180.0° |
| C13 | C12 | C17 | H172 | 169.5° | 60.0° |
| C13 | C12 | C17 | H171 | 71.9° | 180.0° |
| C15 | C14 | C13 | H141 | 120.9° | 120.0° |
| C15 | C14 | C13 | H142 | 120.9° | 120.0° |
| C15 | C14 | C13 | H132 | 162.9° | 180.0° |
| C15 | C14 | C13 | H131 | 78.6° | 60.0° |
| C15 | C14 | H141 | H142 | 117.3° | 119.9° |
| C14 | C15 | H152 | H151 | 116.6° | 120.0° |
| C14 | C15 | C16 | H161 | 152.3° | 60.0° |
| C14 | C15 | C16 | H162 | 89.9° | 180.0° |
| C14 | C13 | C12 | H121 | 71.8° | 60.0° |
| C14 | C13 | H132 | H131 | 117.7° | 120.0° |
| C13 | C14 | H141 | H142 | 117.2° | 120.0° |
| C13 | C14 | C15 | H152 | 88.8° | 180.0° |
| C13 | C14 | C15 | H151 | 153.3° | 60.0° |
| H012 | N01 | C02 | H021 | 59.6° | 176.1° |
| H012 | N01 | C02 | H022 | 59.6° | 64.0° |
| H1 | N01 | C02 | H021 | 179.6° | 60.0° |
| H1 | N01 | C02 | H022 | 60.4° | 59.9° |
| H021 | C02 | C03 | H031 | 58.9° | 55.0° |
| H022 | C02 | C03 | H031 | 178.1° | 175.0° |
| H031 | C03 | N04 | H041 | 87.7° | 145.0° |
| H031 | C03 | C18 | S1 | 73.4° | 60.0° |
| H082 | C08 | C09 | H092 | 110.7° | 179.9° |
| H082 | C08 | C09 | H091 | 8.4° | 60.0° |
| H081 | C08 | C09 | H092 | 128.2° | 60.0° |
| H081 | C08 | C09 | H091 | 112.7° | 179.9° |
| H092 | C09 | C10 | H101 | 134.7° | 180.0° |
| H092 | C09 | C10 | H102 | 14.7° | 59.9° |
| H091 | C09 | C10 | H101 | 106.2° | 60.0° |
| H091 | C09 | C10 | H102 | 133.8° | 180.0° |
| H101 | C10 | C11 | H112 | 165.2° | 179.9° |
| H101 | C10 | C11 | H111 | 46.0° | 60.0° |
| H102 | C10 | C11 | H112 | 74.7° | 60.0° |
| H102 | C10 | C11 | H111 | 166.0° | 180.0° |
| H112 | C11 | C12 | H121 | 94.5° | 65.1° |
| H111 | C11 | C12 | H121 | 146.2° | 175.0° |
| H121 | C12 | C13 | H132 | 48.9° | 59.9° |
| H121 | C12 | C13 | H131 | 167.5° | 180.0° |
| H121 | C12 | C17 | H172 | 46.9° | 180.0° |
| H121 | C12 | C17 | H171 | 165.5° | 60.0° |
| H132 | C13 | C14 | H141 | 76.2° | 60.0° |
| H132 | C13 | C14 | H142 | 42.0° | 60.0° |
| H131 | C13 | C14 | H141 | 42.3° | 180.0° |
| H131 | C13 | C14 | H142 | 160.6° | 60.0° |
| H141 | C14 | C15 | H152 | 32.0° | 59.9° |
| H141 | C14 | C15 | H151 | 85.8° | 179.9° |
| H142 | C14 | C15 | H152 | 150.3° | 60.0° |
| H142 | C14 | C15 | H151 | 32.4° | 60.0° |
| H152 | C15 | C16 | H161 | 31.3° | 60.0° |
| H152 | C15 | C16 | H162 | 149.0° | 60.0° |
| H151 | C15 | C16 | H161 | 86.6° | 180.0° |
| H151 | C15 | C16 | H162 | 31.1° | 60.0° |
| H161 | C16 | C17 | H172 | 79.0° | 180.0° |
| H161 | C16 | C17 | H171 | 39.7° | 60.0° |
| H162 | C16 | C17 | H172 | 38.7° | 60.0° |
| H162 | C16 | C17 | H171 | 157.4° | 60.0° |
