IP1
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | sing | 1.51Å | 1.51Å | |
| C1 | O19 | sing | 1.34Å | 1.23Å | |
| C1 | O20 | doub | 1.21Å | 1.24Å | |
| C2 | C3 | sing | 1.53Å | 1.51Å | |
| C2 | N14 | sing | 1.47Å | 1.49Å | |
| C2 | H2 | sing | 1.09Å | 1.12Å | |
| C3 | C4 | sing | 1.53Å | 1.55Å | |
| C3 | H32 | sing | 1.09Å | 1.11Å | |
| C3 | H31 | sing | 1.09Å | 1.12Å | |
| C4 | C7 | sing | 1.53Å | 1.51Å | |
| C4 | H42A | sing | 1.09Å | 1.12Å | |
| C4 | H41 | sing | 1.09Å | 1.11Å | |
| C7 | C10 | sing | 1.51Å | 1.50Å | |
| C7 | H72 | sing | 1.09Å | 1.11Å | |
| C7 | H71 | sing | 1.09Å | 1.12Å | |
| C10 | N11 | sing | 1.35Å | 1.34Å | |
| C10 | O15 | doub | 1.21Å | 1.24Å | |
| N11 | C12 | sing | 1.46Å | 1.45Å | |
| N11 | H11 | sing | 0.97Å | 1.02Å | |
| C12 | C13 | sing | 1.51Å | 1.56Å | |
| C12 | C16 | sing | 1.53Å | 1.52Å | |
| C12 | H12 | sing | 1.09Å | 1.11Å | |
| C13 | O18 | doub | 1.21Å | 1.21Å | |
| C13 | N29 | sing | 1.40Å | 1.38Å | |
| N14 | H142 | sing | 1.01Å | 1.02Å | |
| N14 | H141 | sing | 1.01Å | 1.02Å | |
| C16 | S17 | sing | 1.84Å | 1.81Å | |
| C16 | N29 | sing | 1.48Å | 1.46Å | |
| C16 | H16 | sing | 1.09Å | 1.12Å | |
| S17 | C32 | sing | 1.85Å | 1.86Å | |
| O19 | H19 | sing | 0.97Å | 0.95Å | |
| N29 | C30 | sing | 1.47Å | 1.45Å | |
| C30 | C31 | sing | 1.51Å | 1.56Å | |
| C30 | C32 | sing | 1.55Å | 1.55Å | |
| C30 | H30 | sing | 1.09Å | 1.11Å | |
| C31 | O42 | sing | 1.34Å | 1.22Å | |
| C31 | O43 | doub | 1.21Å | 1.27Å | |
| C32 | C33 | sing | 1.53Å | 1.50Å | |
| C32 | C37 | sing | 1.53Å | 1.52Å | |
| C33 | H333 | sing | 1.09Å | 1.12Å | |
| C33 | H332 | sing | 1.09Å | 1.12Å | |
| C33 | H331 | sing | 1.09Å | 1.12Å | |
| C37 | H373 | sing | 1.09Å | 1.12Å | |
| C37 | H372 | sing | 1.09Å | 1.11Å | |
| C37 | H371 | sing | 1.09Å | 1.11Å | |
| O42 | H42 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C1 | O19 | 117.1° | 120.0° |
| C2 | C1 | O20 | 118.4° | 120.0° |
| C1 | C2 | C3 | 112.9° | 109.5° |
| C1 | C2 | N14 | 114.3° | 109.5° |
| C1 | C2 | H2 | 104.9° | 109.5° |
| O19 | C1 | O20 | 124.5° | 120.0° |
| C1 | O19 | H19 | 117.0° | 120.0° |
| C3 | C2 | N14 | 113.5° | 109.5° |
| C3 | C2 | H2 | 105.9° | 109.4° |
| C2 | C3 | C4 | 111.4° | 109.5° |
| C2 | C3 | H32 | 111.5° | 109.5° |
| C2 | C3 | H31 | 111.5° | 109.4° |
| N14 | C2 | H2 | 104.2° | 109.5° |
| C2 | N14 | H142 | 114.3° | 106.7° |
| C2 | N14 | H141 | 110.4° | 106.7° |
| C4 | C3 | H32 | 111.5° | 109.5° |
| C4 | C3 | H31 | 111.5° | 109.5° |
| C3 | C4 | C7 | 109.0° | 109.5° |
| C3 | C4 | H42A | 112.4° | 109.5° |
| C3 | C4 | H41 | 112.4° | 109.5° |
| H32 | C3 | H31 | 98.9° | 109.4° |
| C7 | C4 | H42A | 112.3° | 109.5° |
| C7 | C4 | H41 | 112.4° | 109.5° |
| C4 | C7 | C10 | 113.0° | 109.5° |
| C4 | C7 | H72 | 110.9° | 109.5° |
| C4 | C7 | H71 | 110.9° | 109.4° |
| H42A | C4 | H41 | 98.0° | 109.4° |
| C10 | C7 | H72 | 110.9° | 109.5° |
| C10 | C7 | H71 | 110.9° | 109.5° |
| C7 | C10 | N11 | 120.2° | 120.0° |
| C7 | C10 | O15 | 119.3° | 120.0° |
| H72 | C7 | H71 | 99.4° | 109.5° |
| N11 | C10 | O15 | 120.5° | 120.0° |
| C10 | N11 | C12 | 120.2° | 120.0° |
| C10 | N11 | H11 | 116.0° | 120.0° |
| C12 | N11 | H11 | 123.8° | 120.0° |
| N11 | C12 | C13 | 106.5° | 113.9° |
| N11 | C12 | C16 | 120.5° | 113.8° |
| N11 | C12 | H12 | 99.4° | 113.0° |
| C13 | C12 | C16 | 83.9° | 86.2° |
| C13 | C12 | H12 | 130.1° | 113.7° |
| C12 | C13 | O18 | 142.4° | 134.0° |
| C12 | C13 | N29 | 90.0° | 92.1° |
| C16 | C12 | H12 | 117.9° | 113.7° |
| C12 | C16 | S17 | 119.3° | 114.1° |
| C12 | C16 | N29 | 88.7° | 88.2° |
| C12 | C16 | H16 | 114.0° | 116.0° |
| O18 | C13 | N29 | 127.6° | 133.9° |
| C13 | N29 | C16 | 93.5° | 92.5° |
| C13 | N29 | C30 | 120.9° | 116.1° |
| H142 | N14 | H141 | 110.5° | 106.8° |
| S17 | C16 | N29 | 100.1° | 103.3° |
| S17 | C16 | H16 | 104.8° | 115.1° |
| C16 | S17 | C32 | 89.7° | 97.1° |
| N29 | C16 | H16 | 130.3° | 116.7° |
| C16 | N29 | C30 | 122.2° | 115.8° |
| S17 | C32 | C30 | 103.6° | 98.6° |
| S17 | C32 | C33 | 107.2° | 111.6° |
| S17 | C32 | C37 | 114.1° | 111.5° |
| N29 | C30 | C31 | 114.5° | 109.1° |
| N29 | C30 | C32 | 102.8° | 111.7° |
| N29 | C30 | H30 | 111.4° | 109.0° |
| C31 | C30 | C32 | 111.4° | 110.0° |
| C31 | C30 | H30 | 102.6° | 109.0° |
| C30 | C31 | O42 | 114.9° | 120.1° |
| C30 | C31 | O43 | 116.8° | 120.0° |
| C32 | C30 | H30 | 114.5° | 108.0° |
| C30 | C32 | C33 | 107.1° | 111.5° |
| C30 | C32 | C37 | 109.0° | 111.6° |
| O42 | C31 | O43 | 128.3° | 120.0° |
| C31 | O42 | H42 | 114.9° | 120.0° |
| C33 | C32 | C37 | 115.0° | 111.4° |
| C32 | C33 | H333 | 107.2° | 109.5° |
| C32 | C33 | H332 | 113.1° | 109.5° |
| C32 | C33 | H331 | 113.1° | 109.5° |
| C32 | C37 | H373 | 114.1° | 109.5° |
| C32 | C37 | H372 | 110.5° | 109.4° |
| C32 | C37 | H371 | 110.5° | 109.4° |
| H333 | C33 | H332 | 113.0° | 109.5° |
| H333 | C33 | H331 | 113.0° | 109.4° |
| H332 | C33 | H331 | 97.4° | 109.5° |
| H373 | C37 | H372 | 110.5° | 109.5° |
| H373 | C37 | H371 | 110.5° | 109.5° |
| H372 | C37 | H371 | 99.8° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C1 | O19 | O20 | 178.9° | 179.9° |
| C1 | C2 | C3 | N14 | 132.1° | 120.1° |
| C1 | C2 | C3 | H2 | 114.3° | 120.0° |
| C1 | C2 | N14 | H2 | 113.9° | 120.0° |
| C1 | C2 | C3 | C4 | 166.7° | 180.0° |
| C1 | C2 | C3 | H32 | 41.4° | 59.9° |
| C1 | C2 | C3 | H31 | 68.1° | 60.0° |
| C1 | C2 | N14 | H142 | 179.9° | 60.0° |
| C1 | C2 | N14 | H141 | 54.7° | 173.8° |
| C2 | C1 | O19 | H19 | 180.0° | 180.0° |
| O19 | C1 | C2 | C3 | 120.2° | 90.0° |
| O19 | C1 | C2 | N14 | 11.5° | 150.0° |
| O19 | C1 | C2 | H2 | 124.9° | 29.9° |
| O20 | C1 | C2 | C3 | 60.8° | 90.1° |
| O20 | C1 | C2 | N14 | 167.5° | 30.0° |
| O20 | C1 | C2 | H2 | 54.1° | 150.0° |
| O20 | C1 | O19 | H19 | 1.1° | 0.1° |
| C3 | C2 | N14 | H2 | 114.7° | 119.9° |
| C2 | C3 | C4 | H32 | 125.3° | 120.1° |
| C2 | C3 | C4 | H31 | 125.2° | 120.0° |
| C2 | C3 | H32 | H31 | 117.4° | 119.9° |
| C2 | C3 | C4 | C7 | 178.2° | 180.0° |
| C2 | C3 | C4 | H42A | 53.0° | 59.9° |
| C2 | C3 | C4 | H41 | 56.5° | 60.0° |
| C3 | C2 | N14 | H142 | 48.7° | 60.1° |
| C3 | C2 | N14 | H141 | 76.7° | 53.8° |
| N14 | C2 | C3 | C4 | 34.6° | 60.0° |
| N14 | C2 | C3 | H32 | 90.7° | 180.0° |
| N14 | C2 | C3 | H31 | 159.8° | 60.1° |
| C2 | N14 | H142 | H141 | 125.3° | 113.8° |
| H2 | C2 | C3 | C4 | 79.1° | 60.0° |
| H2 | C2 | C3 | H32 | 155.7° | 60.0° |
| H2 | C2 | C3 | H31 | 46.2° | 180.0° |
| H2 | C2 | N14 | H142 | 66.0° | 180.0° |
| H2 | C2 | N14 | H141 | 168.6° | 66.2° |
| C4 | C3 | H32 | H31 | 117.4° | 120.0° |
| C3 | C4 | C7 | H42A | 125.3° | 120.0° |
| C3 | C4 | C7 | H41 | 125.3° | 120.0° |
| C3 | C4 | H42A | H41 | 118.3° | 119.9° |
| C3 | C4 | C7 | C10 | 173.5° | 180.0° |
| C3 | C4 | C7 | H72 | 61.3° | 60.0° |
| C3 | C4 | C7 | H71 | 48.3° | 60.0° |
| H32 | C3 | C4 | C7 | 56.5° | 59.9° |
| H32 | C3 | C4 | H42A | 178.3° | 180.0° |
| H32 | C3 | C4 | H41 | 68.8° | 60.1° |
| H31 | C3 | C4 | C7 | 53.0° | 60.0° |
| H31 | C3 | C4 | H42A | 72.3° | 60.0° |
| H31 | C3 | C4 | H41 | 178.3° | 179.9° |
| C7 | C4 | H42A | H41 | 118.3° | 120.0° |
| C4 | C7 | C10 | H72 | 125.3° | 120.0° |
| C4 | C7 | C10 | H71 | 125.2° | 119.9° |
| C4 | C7 | H72 | H71 | 116.8° | 120.0° |
| C4 | C7 | C10 | N11 | 131.8° | 180.0° |
| C4 | C7 | C10 | O15 | 46.3° | 0.0° |
| H42A | C4 | C7 | C10 | 48.2° | 60.0° |
| H42A | C4 | C7 | H72 | 173.5° | 180.0° |
| H42A | C4 | C7 | H71 | 77.0° | 60.0° |
| H41 | C4 | C7 | C10 | 61.2° | 60.0° |
| H41 | C4 | C7 | H72 | 64.1° | 60.0° |
| H41 | C4 | C7 | H71 | 173.6° | 179.9° |
| C10 | C7 | H72 | H71 | 116.7° | 120.0° |
| C7 | C10 | N11 | O15 | 178.1° | 180.0° |
| C7 | C10 | N11 | C12 | 176.3° | 180.0° |
| C7 | C10 | N11 | H11 | 3.7° | 0.0° |
| H72 | C7 | C10 | N11 | 102.9° | 60.0° |
| H72 | C7 | C10 | O15 | 79.0° | 120.0° |
| H71 | C7 | C10 | N11 | 6.6° | 60.0° |
| H71 | C7 | C10 | O15 | 171.5° | 120.0° |
| C10 | N11 | C12 | H11 | 180.0° | 180.0° |
| C10 | N11 | C12 | C13 | 77.6° | 113.3° |
| C10 | N11 | C12 | C16 | 170.2° | 150.0° |
| C10 | N11 | C12 | H12 | 59.4° | 18.4° |
| O15 | C10 | N11 | C12 | 1.8° | 0.0° |
| O15 | C10 | N11 | H11 | 178.2° | 180.0° |
| N11 | C12 | C13 | C16 | 120.1° | 114.4° |
| N11 | C12 | C13 | H12 | 118.2° | 131.3° |
| N11 | C12 | C16 | H12 | 121.8° | 131.3° |
| N11 | C12 | C13 | O18 | 42.9° | 73.4° |
| N11 | C12 | C13 | N29 | 134.9° | 107.2° |
| N11 | C12 | C16 | S17 | 18.8° | 3.9° |
| N11 | C12 | C16 | N29 | 119.6° | 107.7° |
| N11 | C12 | C16 | H16 | 106.1° | 133.3° |
| H11 | N11 | C12 | C13 | 102.4° | 66.7° |
| H11 | N11 | C12 | C16 | 9.8° | 30.0° |
| H11 | N11 | C12 | H12 | 120.7° | 161.6° |
| C13 | C12 | C16 | H12 | 132.6° | 114.3° |
| C12 | C13 | O18 | N29 | 177.1° | 179.1° |
| C13 | C12 | C16 | S17 | 86.8° | 110.5° |
| C13 | C12 | C16 | N29 | 14.0° | 6.7° |
| C13 | C12 | C16 | H16 | 148.3° | 112.2° |
| C12 | C13 | N29 | C30 | 146.5° | 113.0° |
| C16 | C12 | C13 | O18 | 163.0° | 172.2° |
| C12 | C16 | S17 | N29 | 94.2° | 94.1° |
| C12 | C16 | S17 | H16 | 129.2° | 137.6° |
| C12 | C16 | N29 | H16 | 121.0° | 118.3° |
| C12 | C16 | S17 | C32 | 132.0° | 113.4° |
| C12 | C16 | N29 | C30 | 146.0° | 113.4° |
| H12 | C12 | C13 | O18 | 75.3° | 57.9° |
| H12 | C12 | C13 | N29 | 107.0° | 121.5° |
| H12 | C12 | C16 | S17 | 140.6° | 135.2° |
| H12 | C12 | C16 | N29 | 118.7° | 121.0° |
| H12 | C12 | C16 | H16 | 15.7° | 2.1° |
| O18 | C13 | N29 | C16 | 162.8° | 172.0° |
| O18 | C13 | N29 | C30 | 31.7° | 67.6° |
| C13 | N29 | C16 | S17 | 103.8° | 121.6° |
| C13 | N29 | C16 | C30 | 130.2° | 120.7° |
| C13 | N29 | C16 | H16 | 136.8° | 111.1° |
| C13 | N29 | C30 | C31 | 117.0° | 104.6° |
| C13 | N29 | C30 | C32 | 122.0° | 133.5° |
| C13 | N29 | C30 | H30 | 1.0° | 14.3° |
| S17 | C16 | N29 | H16 | 119.4° | 127.3° |
| S17 | C16 | N29 | C30 | 26.4° | 0.9° |
| C16 | S17 | C32 | C30 | 43.3° | 31.6° |
| C16 | S17 | C32 | C33 | 156.3° | 85.8° |
| C16 | S17 | C32 | C37 | 75.1° | 148.9° |
| N29 | C16 | S17 | C32 | 37.9° | 19.3° |
| C16 | N29 | C30 | C31 | 125.7° | 148.5° |
| C16 | N29 | C30 | C32 | 4.7° | 26.6° |
| C16 | N29 | C30 | H30 | 118.4° | 92.6° |
| H16 | C16 | S17 | C32 | 98.8° | 109.0° |
| H16 | C16 | N29 | C30 | 93.0° | 128.3° |
| S17 | C32 | C30 | N29 | 32.7° | 36.7° |
| S17 | C32 | C30 | C31 | 155.8° | 157.9° |
| S17 | C32 | C30 | C33 | 113.1° | 117.4° |
| S17 | C32 | C30 | C37 | 121.9° | 117.3° |
| S17 | C32 | C30 | H30 | 88.2° | 83.2° |
| S17 | C32 | C33 | C37 | 128.1° | 125.4° |
| S17 | C32 | C33 | H333 | 180.0° | 66.1° |
| S17 | C32 | C33 | H332 | 54.8° | 173.9° |
| S17 | C32 | C33 | H331 | 54.7° | 53.9° |
| S17 | C32 | C37 | H373 | 180.0° | 66.1° |
| S17 | C32 | C37 | H372 | 54.8° | 53.9° |
| S17 | C32 | C37 | H371 | 54.8° | 173.9° |
| N29 | C30 | C31 | C32 | 116.1° | 122.9° |
| N29 | C30 | C31 | H30 | 120.9° | 118.9° |
| N29 | C30 | C32 | H30 | 121.0° | 119.9° |
| N29 | C30 | C31 | O42 | 7.4° | 151.4° |
| N29 | C30 | C31 | O43 | 173.2° | 28.6° |
| N29 | C30 | C32 | C33 | 145.8° | 80.8° |
| N29 | C30 | C32 | C37 | 89.1° | 154.0° |
| C31 | C30 | C32 | H30 | 115.9° | 118.9° |
| C30 | C31 | O42 | O43 | 179.3° | 180.0° |
| C31 | C30 | C32 | C33 | 91.0° | 40.5° |
| C31 | C30 | C32 | C37 | 34.0° | 84.7° |
| C30 | C31 | O42 | H42 | 180.0° | 179.9° |
| C32 | C30 | C31 | O42 | 123.5° | 85.7° |
| C32 | C30 | C31 | O43 | 57.1° | 94.3° |
| C30 | C32 | C33 | C37 | 121.3° | 125.4° |
| C30 | C32 | C33 | H333 | 69.4° | 175.3° |
| C30 | C32 | C33 | H332 | 165.4° | 64.7° |
| C30 | C32 | C33 | H331 | 55.9° | 55.4° |
| C30 | C32 | C37 | H373 | 64.8° | 175.4° |
| C30 | C32 | C37 | H372 | 60.5° | 55.3° |
| C30 | C32 | C37 | H371 | 170.0° | 64.7° |
| H30 | C30 | C31 | O42 | 113.5° | 32.5° |
| H30 | C30 | C31 | O43 | 65.9° | 147.5° |
| H30 | C30 | C32 | C33 | 24.9° | 159.4° |
| H30 | C30 | C32 | C37 | 149.9° | 34.1° |
| O43 | C31 | O42 | H42 | 0.8° | 0.1° |
| C32 | C33 | H333 | H332 | 125.3° | 120.0° |
| C32 | C33 | H333 | H331 | 125.3° | 120.0° |
| C32 | C33 | H332 | H331 | 119.0° | 120.0° |
| C33 | C32 | C37 | H373 | 55.4° | 59.3° |
| C33 | C32 | C37 | H372 | 179.3° | 179.3° |
| C33 | C32 | C37 | H371 | 69.8° | 60.7° |
| C37 | C32 | C33 | H333 | 51.9° | 59.3° |
| C37 | C32 | C33 | H332 | 73.3° | 60.7° |
| C37 | C32 | C33 | H331 | 177.2° | 179.2° |
| C32 | C37 | H373 | H372 | 125.3° | 120.0° |
| C32 | C37 | H373 | H371 | 125.2° | 120.0° |
| C32 | C37 | H372 | H371 | 116.4° | 119.9° |
| H333 | C33 | H332 | H331 | 118.9° | 120.0° |
| H373 | C37 | H372 | H371 | 116.3° | 120.0° |
