A1H9R

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C1	C2	sing	1.51Å	1.50Å
C2	N1	doub	1.30Å	1.33Å	Aromatic
N1	N2	sing	1.40Å	1.37Å	Aromatic
N2	C3	sing	1.46Å	1.46Å
N2	C4	sing	1.34Å	1.36Å	Aromatic
C4	C5	doub	1.38Å	1.39Å	Aromatic
C5	C6	sing	1.47Å	1.47Å
C6	N3	sing	1.35Å	1.34Å
N3	C7	sing	1.47Å	1.46Å
C7	C8	sing	1.53Å	1.52Å
C8	C9	sing	1.54Å	1.54Å
C9	C10	sing	1.54Å	1.54Å
C10	C11	sing	1.54Å	1.53Å
C6	O1	doub	1.22Å	1.24Å
C2	C5	sing	1.41Å	1.41Å	Aromatic
C8	C11	sing	1.54Å	1.54Å
N3	H8	sing	0.97Å	1.00Å
C4	H7	sing	1.08Å	1.08Å
C7	H10	sing	1.09Å	1.10Å
C7	H9	sing	1.09Å	1.10Å
C8	H11	sing	1.09Å	1.10Å
C10	H15	sing	1.09Å	1.10Å
C10	H14	sing	1.09Å	1.10Å
C1	H1	sing	1.09Å	1.10Å
C1	H2	sing	1.09Å	1.10Å
C1	H3	sing	1.09Å	1.10Å
C11	H17	sing	1.09Å	1.10Å
C11	H16	sing	1.09Å	1.10Å
C3	H4	sing	1.09Å	1.10Å
C3	H6	sing	1.09Å	1.10Å
C3	H5	sing	1.09Å	1.10Å
C9	H13	sing	1.09Å	1.10Å
C9	H12	sing	1.09Å	1.10Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C1	C2	N1	119.3°	126.0°
C1	C2	C5	129.1°	125.9°
C2	C1	H1	109.5°	109.4°
C2	C1	H2	109.5°	109.5°
C2	C1	H3	109.4°	109.4°
C2	N1	N2	104.9°	108.9°
N1	C2	C5	111.6°	108.1°
N1	N2	C3	119.4°	125.8°
N1	N2	C4	111.9°	108.5°
C3	N2	C4	128.7°	125.7°
N2	C3	H4	109.5°	109.5°
N2	C3	H6	109.5°	109.5°
N2	C3	H5	109.4°	109.4°
N2	C4	C5	106.6°	107.5°
N2	C4	H7	126.7°	126.3°
C4	C5	C6	127.5°	126.4°
C4	C5	C2	105.1°	107.1°
C5	C4	H7	126.7°	126.3°
C5	C6	N3	116.8°	120.0°
C5	C6	O1	120.9°	120.0°
C6	C5	C2	127.5°	126.5°
C6	N3	C7	121.8°	120.0°
N3	C6	O1	122.2°	120.0°
C6	N3	H8	119.1°	120.0°
N3	C7	C8	112.3°	109.4°
C7	N3	H8	119.1°	120.0°
N3	C7	H10	108.8°	109.5°
N3	C7	H9	108.8°	109.4°
C7	C8	C9	117.7°	113.6°
C7	C8	C11	123.1°	113.6°
C8	C7	H10	108.8°	109.5°
C8	C7	H9	108.8°	109.5°
C7	C8	H11	109.0°	112.9°
C8	C9	C10	87.1°	87.1°
C9	C8	C11	87.4°	87.1°
C9	C8	H11	108.8°	113.6°
C8	C9	H13	114.8°	113.7°
C8	C9	H12	114.8°	113.7°
C9	C10	C11	87.8°	87.1°
C9	C10	H15	114.6°	113.6°
C9	C10	H14	114.6°	113.7°
C10	C9	H13	114.7°	113.6°
C10	C9	H12	114.7°	113.6°
C10	C11	C8	87.2°	87.1°
C11	C10	H15	114.6°	113.6°
C11	C10	H14	114.6°	113.6°
C10	C11	H17	114.7°	113.6°
C10	C11	H16	114.7°	113.6°
C11	C8	H11	108.8°	113.7°
C8	C11	H17	114.7°	113.6°
C8	C11	H16	114.7°	113.6°
H10	C7	H9	109.5°	109.5°
H15	C10	H14	109.5°	112.9°
H1	C1	H2	109.5°	109.5°
H1	C1	H3	109.5°	109.5°
H2	C1	H3	109.5°	109.5°
H17	C11	H16	109.5°	112.9°
H4	C3	H6	109.5°	109.5°
H4	C3	H5	109.5°	109.4°
H6	C3	H5	109.5°	109.4°
H13	C9	H12	109.5°	112.9°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
C1	C2	N1	C5	179.4°	180.0°
C1	C2	N1	N2	179.7°	180.0°
C1	C2	C5	C4	179.8°	180.0°
C1	C2	C5	C6	0.0°	0.0°
C2	C1	H1	H2	120.0°	120.0°
C2	C1	H1	H3	120.0°	119.9°
C2	C1	H2	H3	120.0°	119.9°
C2	N1	N2	C3	179.4°	180.0°
C2	N1	N2	C4	0.0°	0.0°
N1	C2	C5	C4	0.5°	0.0°
N1	C2	C5	C6	179.3°	180.0°
N1	C2	C1	H1	0.0°	90.0°
N1	C2	C1	H2	120.0°	149.9°
N1	C2	C1	H3	120.0°	30.0°
N1	N2	C3	C4	179.3°	180.0°
N1	N2	C4	C5	0.3°	0.0°
N2	N1	C2	C5	0.3°	0.0°
N1	N2	C4	H7	179.7°	180.0°
N1	N2	C3	H4	0.0°	89.9°
N1	N2	C3	H6	120.0°	150.0°
N1	N2	C3	H5	120.0°	30.0°
C3	N2	C4	C5	179.7°	180.0°
C3	N2	C4	H7	0.3°	0.0°
N2	C3	H4	H6	120.0°	120.1°
N2	C3	H4	H5	120.0°	120.0°
N2	C3	H6	H5	120.0°	120.0°
N2	C4	C5	H7	180.0°	180.0°
N2	C4	C5	C6	179.3°	180.0°
N2	C4	C5	C2	0.5°	0.0°
C4	N2	C3	H4	179.3°	90.0°
C4	N2	C3	H6	60.7°	30.0°
C4	N2	C3	H5	59.3°	150.0°
C4	C5	C6	C2	179.7°	180.0°
C4	C5	C6	N3	1.6°	0.0°
C4	C5	C6	O1	179.1°	180.0°
C5	C6	N3	O1	179.3°	179.9°
C5	C6	N3	C7	167.8°	180.0°
C5	C6	N3	H8	12.2°	0.1°
C6	C5	C4	H7	0.7°	0.0°
C6	N3	C7	H8	180.0°	179.9°
C6	N3	C7	C8	116.1°	180.0°
N3	C6	C5	C2	178.2°	180.0°
C6	N3	C7	H10	4.3°	60.0°
C6	N3	C7	H9	123.5°	60.0°
N3	C7	C8	H10	120.4°	120.0°
N3	C7	C8	H9	120.4°	120.0°
N3	C7	C8	C9	161.7°	175.0°
C7	N3	C6	O1	12.8°	0.1°
N3	C7	C8	C11	55.4°	87.5°
N3	C7	H10	H9	118.7°	120.0°
N3	C7	C8	H11	73.8°	43.8°
C7	C8	C9	C11	126.4°	114.6°
C7	C8	C9	H11	124.6°	130.8°
C7	C8	C9	C10	150.5°	140.0°
C7	C8	C11	C10	145.8°	139.9°
C7	C8	C11	H11	129.2°	130.9°
C8	C7	N3	H8	63.9°	0.0°
C8	C7	H10	H9	118.7°	120.0°
C7	C8	C11	H17	98.2°	25.4°
C7	C8	C11	H16	29.8°	105.5°
C7	C8	C9	H13	93.6°	105.5°
C7	C8	C9	H12	34.5°	25.5°
C8	C9	C10	H13	116.0°	114.6°
C8	C9	C10	H12	116.0°	114.6°
C9	C8	C11	C10	24.1°	25.4°
C9	C8	C11	H11	109.0°	114.5°
C9	C8	C7	H10	77.8°	55.0°
C9	C8	C7	H9	41.3°	65.1°
C8	C9	C10	H15	92.0°	139.9°
C8	C9	C10	H14	140.3°	89.1°
C9	C8	C11	H17	140.1°	89.1°
C9	C8	C11	H16	91.9°	140.0°
C8	C9	H13	H12	130.7°	131.4°
C9	C10	C11	H15	116.1°	114.5°
C9	C10	C11	H14	116.1°	114.7°
C10	C9	C8	H11	85.0°	89.2°
C9	C10	H15	H14	130.3°	131.4°
C9	C10	C11	H17	140.1°	89.1°
C9	C10	C11	H16	91.8°	140.0°
C10	C9	H13	H12	130.6°	131.2°
C10	C11	C8	H17	116.0°	114.6°
C10	C11	C8	H16	116.0°	114.6°
C10	C11	C8	H11	84.9°	89.1°
C11	C10	H15	H14	130.3°	131.2°
C10	C11	H17	H16	130.7°	131.3°
C11	C10	C9	H13	140.2°	140.0°
C11	C10	C9	H12	91.8°	89.2°
O1	C6	C5	C2	1.2°	0.0°
O1	C6	N3	H8	167.2°	180.0°
C2	C5	C4	H7	179.5°	180.0°
C5	C2	C1	H1	179.2°	90.0°
C5	C2	C1	H2	60.8°	30.0°
C5	C2	C1	H3	59.2°	150.0°
C11	C8	C7	H10	175.8°	152.5°
C11	C8	C7	H9	65.1°	32.4°
C8	C11	C10	H15	92.0°	140.0°
C8	C11	C10	H14	140.3°	89.2°
C8	C11	H17	H16	130.6°	131.2°
C11	C8	C9	H13	140.0°	139.9°
C11	C8	C9	H12	91.9°	89.1°
H8	N3	C7	H10	175.7°	120.0°
H8	N3	C7	H9	56.5°	119.9°
H10	C7	C8	H11	46.6°	76.2°
H9	C7	C8	H11	165.8°	163.8°
H11	C8	C11	H17	31.1°	156.3°
H11	C8	C11	H16	159.1°	25.5°
H11	C8	C9	H13	31.0°	25.3°
H11	C8	C9	H12	159.1°	156.3°
H15	C10	C11	H17	24.0°	25.4°
H15	C10	C11	H16	152.1°	105.5°
H15	C10	C9	H13	24.0°	105.5°
H15	C10	C9	H12	152.0°	25.3°
H14	C10	C11	H17	103.8°	156.3°
H14	C10	C11	H16	24.3°	25.3°
H14	C10	C9	H13	103.7°	25.4°
H14	C10	C9	H12	24.3°	156.3°
H1	C1	H2	H3	120.0°	120.1°
H4	C3	H6	H5	120.0°	119.9°

Release date:	2024-05-08
Definition date:	2024-04-29
Last modified:	2024-05-03
Release status:	REL
Processing site:	PDBE
Derived from:	9F4K