A1H8U

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C1	O1	doub	1.21Å	1.19Å
C2	N1	sing	1.46Å	1.45Å
C4	C3	doub	1.38Å	1.39Å	Aromatic
C5	C4	sing	1.38Å	1.40Å	Aromatic
C6	C5	doub	1.38Å	1.40Å	Aromatic
C7	C6	sing	1.38Å	1.39Å	Aromatic
C8	C7	doub	1.39Å	1.39Å	Aromatic
O2	C8	sing	1.36Å	1.40Å
C3	C2	sing	1.51Å	1.53Å
P1	C2	sing	1.82Å	1.85Å
O3	P1	doub	1.48Å	1.47Å
O4	P1	sing	1.61Å	1.63Å
O5	P1	sing	1.61Å	1.64Å
N1	C1	sing	1.35Å	1.47Å
C9	C1	sing	1.51Å	1.54Å
C10	C9	sing	1.51Å	1.54Å
C11	C10	doub	1.33Å	1.48Å	Aromatic
S1	C11	sing	1.76Å	1.62Å	Aromatic
C12	S1	sing	1.76Å	1.58Å	Aromatic
C13	C12	doub	1.33Å	1.42Å	Aromatic
C3	C8	sing	1.39Å	1.39Å	Aromatic
C10	C13	sing	1.39Å	1.55Å	Aromatic
C13	H12	sing	1.08Å	1.08Å
C11	H10	sing	1.08Å	1.08Å
C12	H11	sing	1.08Å	1.08Å
C2	H2	sing	1.09Å	1.10Å
C4	H3	sing	1.08Å	1.08Å
C5	H4	sing	1.08Å	1.08Å
C6	H5	sing	1.08Å	1.08Å
C7	H6	sing	1.08Å	1.08Å
C9	H8	sing	1.09Å	1.10Å
C9	H9	sing	1.09Å	1.10Å
N1	H1	sing	0.97Å	1.00Å
O2	H7	sing	0.97Å	0.95Å
O4	H13	sing	0.97Å	0.95Å
O5	H14	sing	0.97Å	0.95Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
O1	C1	N1	119.7°	120.0°
O1	C1	C9	119.8°	120.0°
N1	C2	C3	109.7°	109.5°
N1	C2	P1	107.2°	109.5°
C2	N1	C1	119.9°	120.0°
N1	C2	H2	112.1°	109.4°
C2	N1	H1	120.1°	120.0°
C3	C4	C5	119.0°	120.1°
C4	C3	C2	120.4°	120.0°
C4	C3	C8	119.5°	119.9°
C3	C4	H3	120.5°	119.9°
C4	C5	C6	119.7°	120.1°
C5	C4	H3	120.5°	120.0°
C4	C5	H4	120.1°	120.0°
C5	C6	C7	119.4°	120.1°
C6	C5	H4	120.1°	120.0°
C5	C6	H5	120.3°	120.0°
C6	C7	C8	118.8°	119.9°
C7	C6	H5	120.3°	119.9°
C6	C7	H6	120.6°	120.0°
C7	C8	O2	120.2°	120.1°
C7	C8	C3	120.1°	119.9°
C8	C7	H6	120.6°	120.0°
O2	C8	C3	119.7°	120.0°
C8	O2	H7	109.5°	114.0°
C3	C2	P1	109.6°	109.5°
C2	C3	C8	120.1°	120.1°
C3	C2	H2	110.9°	109.5°
C2	P1	O3	114.4°	109.5°
C2	P1	O4	115.8°	109.5°
C2	P1	O5	118.0°	109.4°
P1	C2	H2	107.2°	109.5°
O3	P1	O4	108.7°	109.5°
O3	P1	O5	89.7°	109.5°
O4	P1	O5	107.0°	109.5°
P1	O4	H13	109.5°	114.0°
P1	O5	H14	109.5°	114.0°
N1	C1	C9	120.5°	120.0°
C1	N1	H1	120.0°	120.0°
C1	C9	C10	108.6°	109.4°
C1	C9	H8	109.7°	109.5°
C1	C9	H9	109.7°	109.5°
C9	C10	C11	126.4°	122.6°
C9	C10	C13	126.2°	122.5°
C10	C9	H8	109.7°	109.5°
C10	C9	H9	109.7°	109.5°
C10	C11	S1	106.4°	109.6°
C11	C10	C13	107.5°	114.9°
C10	C11	H10	126.8°	125.1°
C11	S1	C12	106.2°	91.0°
S1	C11	H10	126.8°	125.2°
S1	C12	C13	106.8°	109.6°
S1	C12	H11	126.6°	125.2°
C12	C13	C10	113.1°	114.9°
C12	C13	H12	123.4°	122.6°
C13	C12	H11	126.6°	125.2°
C10	C13	H12	123.4°	122.5°
H8	C9	H9	109.5°	109.5°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
O1	C1	N1	C2	0.3°	0.0°
O1	C1	N1	C9	179.9°	180.0°
O1	C1	C9	C10	176.5°	0.1°
O1	C1	C9	H8	56.7°	120.0°
O1	C1	C9	H9	63.6°	119.9°
O1	C1	N1	H1	179.6°	180.0°
N1	C2	C3	C4	145.8°	35.3°
N1	C2	C3	P1	117.4°	120.0°
N1	C2	C3	H2	124.4°	119.9°
N1	C2	P1	H2	120.5°	120.0°
N1	C2	P1	O3	71.4°	65.0°
N1	C2	P1	O4	56.2°	55.0°
N1	C2	P1	O5	175.1°	175.0°
C2	N1	C1	H1	180.0°	180.0°
C2	N1	C1	C9	179.6°	180.0°
N1	C2	C3	C8	36.1°	145.0°
C3	C4	C5	H3	180.0°	179.9°
C3	C4	C5	C6	15.6°	0.1°
C4	C3	C8	C7	14.1°	0.6°
C4	C3	C8	O2	165.2°	179.7°
C4	C3	C2	C8	178.2°	179.6°
C4	C3	C2	P1	96.8°	84.7°
C4	C3	C2	H2	21.4°	155.3°
C3	C4	C5	H4	164.3°	179.9°
C4	C5	C6	H4	180.0°	180.0°
C4	C5	C6	C7	16.3°	0.0°
C5	C4	C3	C2	167.4°	180.0°
C5	C4	C3	C8	14.5°	0.4°
C4	C5	C6	H5	163.7°	180.0°
C5	C6	C7	H5	180.0°	180.0°
C5	C6	C7	C8	15.7°	0.3°
C6	C5	C4	H3	164.3°	180.0°
C5	C6	C7	H6	164.4°	179.9°
C6	C7	C8	H6	180.0°	179.7°
C6	C7	C8	O2	164.7°	179.7°
C6	C7	C8	C3	14.6°	0.6°
C7	C6	C5	H4	163.7°	180.0°
C7	C8	O2	C3	179.4°	179.7°
C7	C8	C3	C2	167.7°	179.7°
C8	C7	C6	H5	164.3°	179.7°
C7	C8	O2	H7	180.0°	89.7°
O2	C8	C3	C2	12.9°	0.1°
O2	C8	C7	H6	15.3°	0.1°
C3	C2	P1	H2	120.5°	120.0°
C3	C2	P1	O3	169.6°	55.0°
C3	C2	P1	O4	62.8°	175.0°
C3	C2	P1	O5	66.0°	65.0°
C3	C2	N1	C1	143.7°	135.0°
C2	C3	C4	H3	12.6°	0.1°
C3	C2	N1	H1	36.3°	45.0°
C2	P1	O3	O4	131.2°	120.0°
C2	P1	O3	O5	120.9°	120.0°
C2	P1	O4	O5	133.9°	120.0°
P1	C2	N1	C1	97.4°	105.0°
P1	C2	C3	C8	81.4°	95.0°
P1	C2	N1	H1	82.7°	75.0°
C2	P1	O4	H13	130.5°	60.0°
C2	P1	O5	H14	117.8°	60.0°
O3	P1	O4	O5	95.6°	120.1°
O3	P1	C2	H2	49.1°	175.1°
O3	P1	O4	H13	0.0°	60.0°
O3	P1	O5	H14	0.0°	60.0°
O4	P1	C2	H2	176.7°	65.0°
O4	P1	O5	H14	109.5°	180.0°
O5	P1	C2	H2	54.5°	55.0°
O5	P1	O4	H13	95.6°	180.0°
N1	C1	C9	C10	3.5°	180.0°
C1	N1	C2	H2	20.0°	15.0°
N1	C1	C9	H8	123.4°	60.0°
N1	C1	C9	H9	116.3°	60.0°
C1	C9	C10	H8	119.9°	120.0°
C1	C9	C10	H9	119.8°	120.0°
C1	C9	C10	C11	83.8°	90.1°
C1	C9	C10	C13	96.1°	90.0°
C1	C9	H8	H9	120.4°	120.0°
C9	C1	N1	H1	0.4°	0.0°
C9	C10	C11	C13	179.9°	179.9°
C9	C10	C11	S1	179.8°	180.0°
C9	C10	C13	C12	179.9°	180.0°
C9	C10	C13	H12	0.1°	0.3°
C9	C10	C11	H10	0.1°	0.1°
C10	C9	H8	H9	120.4°	120.1°
C10	C11	S1	H10	180.0°	179.9°
C10	C11	S1	C12	0.1°	0.0°
C11	C10	C13	C12	0.0°	0.1°
C11	C10	C13	H12	180.0°	179.8°
C11	C10	C9	H8	36.1°	29.9°
C11	C10	C9	H9	156.4°	150.0°
C11	S1	C12	C13	0.1°	0.0°
S1	C11	C10	C13	0.1°	0.1°
C11	S1	C12	H11	179.9°	179.8°
S1	C12	C13	H11	180.0°	179.8°
S1	C12	C13	C10	0.1°	0.0°
S1	C12	C13	H12	179.9°	179.7°
C12	S1	C11	H10	179.9°	180.0°
C12	C13	C10	H12	180.0°	179.7°
C8	C3	C2	H2	160.5°	25.1°
C8	C3	C4	H3	165.5°	179.7°
C3	C8	C7	H6	165.4°	179.7°
C3	C8	O2	H7	0.7°	90.0°
C13	C10	C11	H10	179.9°	180.0°
C10	C13	C12	H11	179.9°	179.7°
C13	C10	C9	H8	144.0°	150.0°
C13	C10	C9	H9	23.7°	29.9°
H12	C13	C12	H11	0.1°	0.0°
H2	C2	N1	H1	160.0°	165.0°
H3	C4	C5	H4	15.7°	0.0°
H4	C5	C6	H5	16.4°	0.0°
H5	C6	C7	H6	15.7°	0.1°

Release date:	2025-04-30
Definition date:	2024-04-20
Last modified:	2025-04-25
Release status:	REL
Processing site:	PDBE
Derived from:	9F0S