A1B09

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C	O	sing	1.43Å	1.42Å
O	C1	sing	1.36Å	1.37Å
C1	C2	doub	1.39Å	1.39Å	Aromatic
C2	C3	sing	1.38Å	1.39Å	Aromatic
C3	C4	doub	1.38Å	1.37Å	Aromatic
C4	C5	sing	1.38Å	1.38Å	Aromatic
C5	C6	doub	1.38Å	1.39Å	Aromatic
C1	C6	sing	1.39Å	1.39Å	Aromatic
C6	C7	sing	1.51Å	1.51Å
C7	C8	sing	1.51Å	1.52Å
C8	O1	doub	1.21Å	1.22Å
N	C8	sing	1.35Å	1.35Å
N	C9	sing	1.47Å	1.47Å
C9	C10	sing	1.54Å	1.52Å
C10	C11	sing	1.55Å	1.52Å
O2	C11	sing	1.43Å	1.44Å
C11	C12	sing	1.55Å	1.53Å
C12	N	sing	1.47Å	1.47Å
C4	H6	sing	1.08Å	1.08Å
C5	H7	sing	1.08Å	1.08Å
C7	H8	sing	1.09Å	1.10Å
C7	H9	sing	1.09Å	1.10Å
C10	H12	sing	1.09Å	1.10Å
C10	H13	sing	1.09Å	1.10Å
C12	H15	sing	1.09Å	1.10Å
C12	H16	sing	1.09Å	1.10Å
C11	H	sing	1.09Å	1.10Å
O2	H14	sing	0.97Å	0.95Å
C9	H10	sing	1.09Å	1.10Å
C9	H11	sing	1.09Å	1.10Å
C	H2	sing	1.09Å	1.10Å
C	H1	sing	1.09Å	1.10Å
C	H3	sing	1.09Å	1.10Å
C3	H5	sing	1.08Å	1.08Å
C2	H4	sing	1.08Å	1.08Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C	O	C1	118.5°	117.0°
O	C	H2	109.5°	109.5°
O	C	H1	109.5°	109.5°
O	C	H3	109.5°	109.5°
O	C1	C2	125.1°	120.0°
O	C1	C6	114.3°	120.0°
C1	C2	C3	119.7°	119.9°
C2	C1	C6	120.6°	119.9°
C1	C2	H4	120.1°	120.1°
C2	C3	C4	120.2°	120.1°
C2	C3	H5	119.9°	119.9°
C3	C2	H4	120.1°	120.0°
C3	C4	C5	120.1°	120.1°
C3	C4	H6	119.9°	119.9°
C4	C3	H5	119.9°	120.0°
C4	C5	C6	120.9°	120.1°
C5	C4	H6	120.0°	120.0°
C4	C5	H7	119.5°	119.9°
C5	C6	C1	118.4°	119.9°
C5	C6	C7	122.0°	120.1°
C6	C5	H7	119.6°	120.0°
C1	C6	C7	119.2°	120.0°
C6	C7	C8	113.6°	109.5°
C6	C7	H8	108.4°	109.5°
C6	C7	H9	108.4°	109.5°
C7	C8	O1	122.7°	120.0°
C7	C8	N	115.5°	120.0°
C8	C7	H8	108.4°	109.4°
C8	C7	H9	108.5°	109.5°
O1	C8	N	121.7°	120.0°
C8	N	C9	126.8°	125.6°
C8	N	C12	121.3°	125.7°
N	C9	C10	102.1°	107.2°
C9	N	C12	111.9°	108.7°
N	C9	H10	111.3°	109.9°
N	C9	H11	111.3°	109.9°
C9	C10	C11	103.1°	102.9°
C9	C10	H12	111.0°	110.7°
C9	C10	H13	111.0°	110.8°
C10	C9	H10	111.3°	109.9°
C10	C9	H11	111.3°	109.9°
C10	C11	O2	112.7°	111.0°
C10	C11	C12	103.7°	101.6°
C11	C10	H12	111.0°	110.8°
C11	C10	H13	111.0°	110.7°
C10	C11	H	109.5°	111.0°
O2	C11	C12	110.6°	111.0°
O2	C11	H	110.6°	110.9°
C11	O2	H14	109.5°	114.0°
C11	C12	N	103.6°	104.8°
C11	C12	H15	110.9°	110.4°
C11	C12	H16	110.9°	110.4°
C12	C11	H	109.4°	111.0°
N	C12	H15	110.9°	110.4°
N	C12	H16	110.9°	110.3°
H8	C7	H9	109.4°	109.4°
H12	C10	H13	109.5°	110.7°
H15	C12	H16	109.5°	110.3°
H10	C9	H11	109.4°	110.0°
H2	C	H1	109.5°	109.5°
H2	C	H3	109.4°	109.4°
H1	C	H3	109.5°	109.4°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
C	O	C1	C2	9.9°	0.0°
C	O	C1	C6	170.5°	179.7°
O	C	H2	H1	120.0°	120.1°
O	C	H2	H3	120.0°	120.0°
O	C	H1	H3	120.0°	120.0°
O	C1	C2	C6	179.6°	179.8°
O	C1	C2	C3	179.7°	180.0°
O	C1	C6	C5	178.1°	179.8°
O	C1	C6	C7	7.9°	0.3°
C1	O	C	H2	180.0°	179.9°
C1	O	C	H1	60.0°	60.0°
C1	O	C	H3	60.0°	60.0°
O	C1	C2	H4	0.3°	0.2°
C1	C2	C3	H4	180.0°	179.8°
C1	C2	C3	C4	2.1°	0.5°
C2	C1	C6	C5	1.5°	0.0°
C2	C1	C6	C7	172.4°	180.0°
C1	C2	C3	H5	177.9°	180.0°
C2	C3	C4	H5	180.0°	179.4°
C2	C3	C4	C5	1.2°	0.6°
C3	C2	C1	C6	0.7°	0.2°
C2	C3	C4	H6	178.8°	179.7°
C3	C4	C5	H6	180.0°	179.7°
C3	C4	C5	C6	1.1°	0.4°
C3	C4	C5	H7	178.9°	179.7°
C4	C3	C2	H4	177.9°	179.7°
C4	C5	C6	H7	180.0°	179.9°
C4	C5	C6	C1	2.4°	0.1°
C4	C5	C6	C7	171.3°	180.0°
C5	C4	C3	H5	178.8°	180.0°
C5	C6	C1	C7	173.9°	179.9°
C5	C6	C7	C8	90.8°	95.0°
C6	C5	C4	H6	178.9°	179.9°
C5	C6	C7	H8	29.8°	25.0°
C5	C6	C7	H9	148.6°	144.9°
C1	C6	C7	C8	95.5°	85.1°
C1	C6	C5	H7	177.6°	180.0°
C1	C6	C7	H8	143.8°	155.0°
C1	C6	C7	H9	25.1°	35.0°
C6	C1	C2	H4	179.3°	180.0°
C6	C7	C8	H8	120.6°	120.0°
C6	C7	C8	H9	120.6°	120.1°
C6	C7	C8	O1	12.2°	0.1°
C6	C7	C8	N	171.1°	180.0°
C7	C6	C5	H7	8.7°	0.0°
C6	C7	H8	H9	118.1°	120.0°
C7	C8	O1	N	176.4°	179.9°
C7	C8	N	C9	4.3°	0.1°
C7	C8	N	C12	174.3°	180.0°
C8	C7	H8	H9	118.1°	120.0°
O1	C8	N	C9	179.1°	180.0°
O1	C8	N	C12	2.3°	0.0°
O1	C8	C7	H8	108.4°	120.0°
O1	C8	C7	H9	132.9°	120.0°
C8	N	C9	C12	178.7°	180.0°
C8	N	C9	C10	158.0°	178.9°
C8	N	C12	C11	177.9°	155.8°
N	C8	C7	H8	68.2°	60.0°
N	C8	C7	H9	50.5°	59.9°
C8	N	C12	H15	63.0°	85.3°
C8	N	C12	H16	58.9°	36.9°
C8	N	C9	H10	39.2°	61.7°
C8	N	C9	H11	83.1°	59.5°
N	C9	C10	H10	118.8°	119.4°
N	C9	C10	H11	118.8°	119.4°
N	C9	C10	C11	36.1°	22.2°
C9	N	C12	C11	3.3°	24.2°
N	C9	C10	H12	82.8°	96.2°
N	C9	C10	H13	155.1°	140.6°
C9	N	C12	H15	115.8°	94.7°
C9	N	C12	H16	122.3°	143.1°
N	C9	H10	H11	123.4°	121.1°
C9	C10	C11	H12	119.0°	118.4°
C9	C10	C11	H13	119.0°	118.5°
C9	C10	C11	O2	80.6°	153.6°
C9	C10	C11	C12	39.0°	35.5°
C10	C9	N	C12	20.7°	1.1°
C9	C10	H12	H13	123.0°	123.3°
C9	C10	C11	H	155.7°	82.6°
C10	C9	H10	H11	123.4°	121.1°
C10	C11	O2	C12	115.6°	112.2°
C10	C11	O2	H	123.0°	123.9°
C10	C11	C12	H	116.8°	118.1°
C10	C11	C12	N	26.0°	37.1°
C11	C10	H12	H13	123.0°	123.2°
C10	C11	C12	H15	93.0°	81.8°
C10	C11	C12	H16	145.1°	155.9°
C10	C11	O2	H14	180.0°	61.5°
C11	C10	C9	H10	154.9°	141.6°
C11	C10	C9	H11	82.7°	97.2°
O2	C11	C12	H	122.1°	123.8°
O2	C11	C12	N	95.1°	155.1°
O2	C11	C10	H12	160.4°	35.2°
O2	C11	C10	H13	38.3°	87.9°
O2	C11	C12	H15	145.9°	36.2°
O2	C11	C12	H16	24.0°	86.1°
C11	C12	N	H15	119.1°	118.9°
C11	C12	N	H16	119.0°	118.9°
C12	C11	C10	H12	80.0°	82.8°
C12	C11	C10	H13	158.0°	154.0°
C11	C12	H15	H16	122.7°	122.4°
C12	C11	O2	H14	64.4°	173.7°
N	C12	H15	H16	122.7°	122.2°
N	C12	C11	H	142.8°	81.1°
C12	N	C9	H10	139.5°	118.3°
C12	N	C9	H11	98.2°	120.5°
H6	C4	C5	H7	1.0°	0.0°
H6	C4	C3	H5	1.2°	0.3°
H12	C10	C11	H	36.8°	159.0°
H12	C10	C9	H10	36.0°	23.2°
H12	C10	C9	H11	158.3°	144.4°
H13	C10	C11	H	85.3°	35.9°
H13	C10	C9	H10	86.1°	100.0°
H13	C10	C9	H11	36.3°	21.2°
H15	C12	C11	H	23.7°	160.1°
H16	C12	C11	H	98.2°	37.8°
H	C11	O2	H14	57.0°	62.4°
H2	C	H1	H3	119.9°	119.9°
H5	C3	C2	H4	2.1°	0.3°

Release date:	2025-04-02
Definition date:	2025-03-19
Last modified:	2025-03-28
Release status:	REL
Processing site:	RCSB
Derived from:	7I36