A1J91

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C1	C2	sing	1.53Å	1.35Å
C2	O3	sing	1.45Å	1.46Å
O3	C4	sing	1.35Å	1.35Å
C4	O5	doub	1.22Å	1.23Å
C4	N6	sing	1.35Å	1.36Å
N6	C7	sing	1.40Å	1.39Å
C7	C8	doub	1.39Å	1.38Å	Aromatic
C8	C9	sing	1.39Å	1.38Å	Aromatic
C9	C10	doub	1.39Å	1.42Å	Aromatic
C10	C11	sing	1.38Å	1.39Å	Aromatic
C11	C12	doub	1.38Å	1.38Å	Aromatic
C10	C13	sing	1.51Å	1.51Å
C9	N14	sing	1.40Å	1.41Å
N14	C15	sing	1.35Å	1.34Å
C15	O16	doub	1.22Å	1.21Å
C15	O17	sing	1.35Å	1.34Å
O17	C18	sing	1.45Å	1.47Å
C18	C19	sing	1.53Å	1.48Å
C12	C7	sing	1.39Å	1.38Å	Aromatic
C8	H8	sing	1.08Å	1.08Å
C13	H13C	sing	1.09Å	1.10Å
C13	H13A	sing	1.09Å	1.10Å
C13	H13B	sing	1.09Å	1.10Å
C1	H1A	sing	1.09Å	1.10Å
C1	H1B	sing	1.09Å	1.10Å
C1	H1C	sing	1.09Å	1.10Å
C2	H2A	sing	1.09Å	1.10Å
C2	H2B	sing	1.09Å	1.10Å
N6	H6	sing	0.97Å	1.00Å
C11	H11	sing	1.08Å	1.08Å
C12	H12	sing	1.08Å	1.08Å
N14	H14	sing	0.97Å	1.00Å
C18	H18A	sing	1.09Å	1.10Å
C18	H18B	sing	1.09Å	1.10Å
C19	H19C	sing	1.09Å	1.10Å
C19	H19A	sing	1.09Å	1.10Å
C19	H19B	sing	1.09Å	1.10Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C1	C2	O3	106.8°	109.4°
C2	C1	H1A	109.5°	109.4°
C2	C1	H1B	109.5°	109.5°
C2	C1	H1C	109.5°	109.4°
C1	C2	H2A	110.1°	109.5°
C1	C2	H2B	110.1°	109.5°
C2	O3	C4	116.9°	117.0°
O3	C2	H2A	110.2°	109.4°
O3	C2	H2B	110.1°	109.5°
O3	C4	O5	124.6°	120.0°
O3	C4	N6	108.5°	120.0°
O5	C4	N6	126.4°	120.0°
C4	N6	C7	127.5°	120.0°
C4	N6	H6	116.3°	120.0°
N6	C7	C8	116.8°	120.1°
N6	C7	C12	123.4°	120.0°
C7	N6	H6	116.2°	120.0°
C7	C8	C9	120.6°	119.9°
C8	C7	C12	119.7°	119.9°
C7	C8	H8	119.7°	120.0°
C8	C9	C10	120.3°	119.9°
C8	C9	N14	120.2°	120.0°
C9	C8	H8	119.7°	120.1°
C9	C10	C11	117.6°	120.1°
C9	C10	C13	121.8°	119.9°
C10	C9	N14	119.5°	120.1°
C10	C11	C12	121.7°	120.1°
C11	C10	C13	120.5°	120.0°
C10	C11	H11	119.1°	120.0°
C11	C12	C7	120.0°	120.1°
C12	C11	H11	119.1°	119.9°
C11	C12	H12	120.0°	119.9°
C10	C13	H13C	109.5°	109.5°
C10	C13	H13A	109.4°	109.5°
C10	C13	H13B	109.4°	109.5°
C9	N14	C15	124.1°	120.0°
C9	N14	H14	117.9°	120.0°
N14	C15	O16	125.7°	120.0°
N14	C15	O17	109.6°	120.0°
C15	N14	H14	117.9°	120.0°
O16	C15	O17	124.7°	120.0°
C15	O17	C18	115.6°	117.0°
O17	C18	C19	109.9°	109.5°
O17	C18	H18A	109.4°	109.5°
O17	C18	H18B	109.4°	109.5°
C19	C18	H18A	109.4°	109.5°
C19	C18	H18B	109.4°	109.5°
C18	C19	H19C	109.5°	109.5°
C18	C19	H19A	109.5°	109.5°
C18	C19	H19B	109.5°	109.5°
C7	C12	H12	120.0°	120.0°
H13C	C13	H13A	109.5°	109.4°
H13C	C13	H13B	109.4°	109.5°
H13A	C13	H13B	109.5°	109.4°
H1A	C1	H1B	109.5°	109.5°
H1A	C1	H1C	109.5°	109.5°
H1B	C1	H1C	109.5°	109.4°
H2A	C2	H2B	109.5°	109.5°
H18A	C18	H18B	109.5°	109.5°
H19C	C19	H19A	109.5°	109.4°
H19C	C19	H19B	109.5°	109.5°
H19A	C19	H19B	109.5°	109.4°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
C1	C2	O3	H2A	119.6°	120.0°
C1	C2	O3	H2B	119.6°	120.0°
C1	C2	O3	C4	138.1°	180.0°
C2	C1	H1A	H1B	120.0°	120.1°
C2	C1	H1A	H1C	120.0°	119.9°
C2	C1	H1B	H1C	120.0°	120.0°
C1	C2	H2A	H2B	121.2°	120.1°
C2	O3	C4	O5	1.0°	0.0°
C2	O3	C4	N6	172.4°	179.7°
O3	C2	C1	H1A	180.0°	180.0°
O3	C2	C1	H1B	60.0°	60.0°
O3	C2	C1	H1C	60.0°	60.0°
O3	C2	H2A	H2B	121.2°	120.0°
O3	C4	O5	N6	169.9°	179.7°
O3	C4	N6	C7	169.7°	175.5°
C4	O3	C2	H2A	18.5°	60.0°
C4	O3	C2	H2B	102.3°	60.0°
O3	C4	N6	H6	10.2°	4.4°
O5	C4	N6	C7	19.0°	4.8°
O5	C4	N6	H6	161.0°	175.3°
C4	N6	C7	H6	180.0°	179.9°
C4	N6	C7	C8	129.4°	145.0°
C4	N6	C7	C12	54.0°	35.4°
N6	C7	C8	C12	176.7°	179.7°
N6	C7	C8	C9	176.1°	180.0°
N6	C7	C12	C11	178.3°	179.7°
N6	C7	C8	H8	3.9°	0.0°
N6	C7	C12	H12	1.7°	0.2°
C7	C8	C9	H8	180.0°	180.0°
C7	C8	C9	C10	2.3°	0.1°
C8	C7	C12	C11	1.8°	0.0°
C7	C8	C9	N14	175.9°	180.0°
C8	C7	N6	H6	50.6°	35.0°
C8	C7	C12	H12	178.1°	179.5°
C8	C9	C10	N14	178.1°	179.9°
C8	C9	C10	C11	1.6°	0.4°
C8	C9	C10	C13	175.0°	179.7°
C8	C9	N14	C15	97.5°	24.9°
C9	C8	C7	C12	0.6°	0.3°
C8	C9	N14	H14	82.5°	155.2°
C9	C10	C11	C13	176.6°	179.3°
C9	C10	C11	C12	0.8°	0.7°
C10	C9	N14	C15	84.4°	155.2°
C10	C9	C8	H8	177.7°	180.0°
C9	C10	C13	H13C	88.1°	89.2°
C9	C10	C13	H13A	151.8°	30.8°
C9	C10	C13	H13B	31.8°	150.7°
C9	C10	C11	H11	179.1°	179.2°
C10	C9	N14	H14	95.6°	24.7°
C10	C11	C12	H11	180.0°	180.0°
C11	C10	C9	N14	176.6°	179.5°
C10	C11	C12	C7	2.5°	0.5°
C11	C10	C13	H13C	88.3°	90.0°
C11	C10	C13	H13A	31.7°	150.0°
C11	C10	C13	H13B	151.8°	30.0°
C10	C11	C12	H12	177.4°	180.0°
C12	C11	C10	C13	177.4°	180.0°
C11	C12	C7	H12	180.0°	179.5°
C13	C10	C9	N14	6.9°	0.2°
C10	C13	H13C	H13A	120.0°	120.1°
C10	C13	H13C	H13B	120.0°	120.1°
C10	C13	H13A	H13B	120.0°	120.0°
C13	C10	C11	H11	2.6°	0.0°
C9	N14	C15	H14	180.0°	179.9°
C9	N14	C15	O16	11.1°	5.5°
C9	N14	C15	O17	170.7°	174.4°
N14	C9	C8	H8	4.1°	0.1°
N14	C15	O16	O17	177.9°	179.9°
N14	C15	O17	C18	178.2°	179.9°
O16	C15	O17	C18	3.6°	0.1°
O16	C15	N14	H14	169.0°	174.4°
C15	O17	C18	C19	169.1°	180.0°
O17	C15	N14	H14	9.2°	5.7°
C15	O17	C18	H18A	70.8°	60.0°
C15	O17	C18	H18B	49.1°	60.0°
O17	C18	C19	H18A	120.1°	120.0°
O17	C18	C19	H18B	120.1°	120.0°
O17	C18	H18A	H18B	119.8°	120.0°
O17	C18	C19	H19C	180.0°	179.9°
O17	C18	C19	H19A	60.0°	60.0°
O17	C18	C19	H19B	60.0°	60.0°
C19	C18	H18A	H18B	119.8°	120.0°
C18	C19	H19C	H19A	120.0°	120.0°
C18	C19	H19C	H19B	120.0°	120.0°
C18	C19	H19A	H19B	120.0°	120.0°
C12	C7	C8	H8	179.4°	179.7°
C12	C7	N6	H6	126.0°	144.7°
C7	C12	C11	H11	177.4°	179.5°
H13C	C13	H13A	H13B	120.0°	120.0°
H1A	C1	H1B	H1C	120.0°	120.0°
H1A	C1	C2	H2A	60.4°	60.1°
H1A	C1	C2	H2B	60.4°	60.0°
H1B	C1	C2	H2A	59.6°	60.0°
H1B	C1	C2	H2B	179.6°	179.9°
H1C	C1	C2	H2A	179.6°	179.9°
H1C	C1	C2	H2B	59.6°	60.0°
H11	C11	C12	H12	2.6°	0.0°
H18A	C18	C19	H19C	60.0°	60.0°
H18A	C18	C19	H19A	180.0°	180.0°
H18A	C18	C19	H19B	60.0°	60.0°
H18B	C18	C19	H19C	59.9°	59.9°
H18B	C18	C19	H19A	60.1°	60.0°
H18B	C18	C19	H19B	179.9°	180.0°
H19C	C19	H19A	H19B	120.0°	120.0°

Release date:	2026-09-16
Definition date:	2026-06-15
Last modified:	2026-09-11
Release status:	REL
Processing site:	PDBE
Derived from:	31GL