A1H4W

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
O1	C1	sing	1.36Å	1.37Å
C1	C2	doub	1.39Å	1.42Å	Aromatic
C2	C3	sing	1.38Å	1.37Å	Aromatic
C3	C4	doub	1.39Å	1.40Å	Aromatic
C4	C5	sing	1.41Å	1.40Å	Aromatic
C5	C6	doub	1.39Å	1.41Å	Aromatic
C5	C7	sing	1.48Å	1.47Å
C7	O2	doub	1.22Å	1.24Å
C7	C8	sing	1.47Å	1.45Å
C8	C9	doub	1.36Å	1.34Å
C9	O3	sing	1.34Å	1.37Å
C9	C10	sing	1.48Å	1.49Å
C10	O4	doub	1.21Å	1.23Å
C10	N1	sing	1.35Å	1.32Å
N1	C11	sing	1.46Å	1.45Å
C11	C12	sing	1.53Å	1.53Å
C12	O5	sing	1.43Å	1.42Å
C12	C13	sing	1.53Å	1.53Å
C13	C14	sing	1.53Å	1.52Å
C14	C15	sing	1.53Å	1.52Å
C15	C16	sing	1.53Å	1.53Å
C16	C17	sing	1.53Å	1.53Å
C1	C6	sing	1.38Å	1.38Å	Aromatic
C12	C17	sing	1.53Å	1.53Å
C4	O3	sing	1.35Å	1.38Å
C2	H2	sing	1.08Å	1.08Å
C3	H3	sing	1.08Å	1.08Å
C6	H4	sing	1.08Å	1.08Å
C8	H5	sing	1.08Å	1.08Å
C11	H7	sing	1.09Å	1.10Å
C11	H8	sing	1.09Å	1.10Å
C13	H10	sing	1.09Å	1.10Å
C13	H11	sing	1.09Å	1.10Å
C14	H12	sing	1.09Å	1.10Å
C14	H13	sing	1.09Å	1.10Å
C15	H14	sing	1.09Å	1.10Å
C15	H15	sing	1.09Å	1.10Å
C16	H16	sing	1.09Å	1.10Å
C16	H17	sing	1.09Å	1.10Å
C17	H18	sing	1.09Å	1.10Å
C17	H19	sing	1.09Å	1.10Å
O1	H1	sing	0.97Å	0.95Å
N1	H6	sing	0.97Å	1.00Å
O5	H9	sing	0.97Å	0.95Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
O1	C1	C2	121.3°	119.9°
O1	C1	C6	118.2°	120.0°
C1	O1	H1	109.5°	113.9°
C1	C2	C3	120.3°	120.8°
C2	C1	C6	120.4°	120.1°
C1	C2	H2	119.9°	119.7°
C2	C3	C4	118.8°	120.1°
C3	C2	H2	119.9°	119.6°
C2	C3	H3	120.6°	120.0°
C3	C4	C5	122.2°	119.0°
C3	C4	O3	116.3°	120.5°
C4	C3	H3	120.6°	120.0°
C4	C5	C6	118.3°	120.6°
C4	C5	C7	120.2°	118.0°
C5	C4	O3	121.5°	120.5°
C6	C5	C7	121.4°	121.4°
C5	C6	C1	120.0°	119.4°
C5	C6	H4	120.0°	120.3°
C5	C7	O2	123.1°	122.0°
C5	C7	C8	114.6°	115.9°
O2	C7	C8	122.3°	122.1°
C7	C8	C9	121.1°	118.1°
C7	C8	H5	119.5°	121.0°
C8	C9	O3	124.1°	123.2°
C8	C9	C10	121.4°	118.4°
C9	C8	H5	119.4°	121.0°
O3	C9	C10	114.4°	118.4°
C9	O3	C4	118.5°	121.2°
C9	C10	O4	119.8°	120.0°
C9	C10	N1	115.9°	120.0°
O4	C10	N1	124.1°	120.0°
C10	N1	C11	123.7°	120.0°
C10	N1	H6	118.1°	120.0°
N1	C11	C12	112.8°	109.5°
N1	C11	H7	108.6°	109.4°
N1	C11	H8	108.7°	109.4°
C11	N1	H6	118.2°	120.0°
C11	C12	O5	109.5°	109.5°
C11	C12	C13	108.6°	109.5°
C11	C12	C17	113.8°	109.4°
C12	C11	H7	108.6°	109.5°
C12	C11	H8	108.6°	109.5°
O5	C12	C13	106.8°	109.5°
O5	C12	C17	105.7°	109.5°
C12	O5	H9	109.5°	114.0°
C12	C13	C14	112.9°	109.4°
C13	C12	C17	112.2°	109.5°
C12	C13	H10	108.6°	109.5°
C12	C13	H11	108.6°	109.5°
C13	C14	C15	109.6°	109.5°
C14	C13	H10	108.6°	109.5°
C14	C13	H11	108.6°	109.4°
C13	C14	H12	109.4°	109.4°
C13	C14	H13	109.4°	109.5°
C14	C15	C16	110.1°	109.4°
C15	C14	H12	109.4°	109.4°
C15	C14	H13	109.4°	109.5°
C14	C15	H14	109.3°	109.5°
C14	C15	H15	109.3°	109.5°
C15	C16	C17	110.4°	109.5°
C16	C15	H14	109.4°	109.5°
C16	C15	H15	109.3°	109.4°
C15	C16	H16	109.2°	109.5°
C15	C16	H17	109.3°	109.5°
C16	C17	C12	112.7°	109.4°
C17	C16	H16	109.2°	109.4°
C17	C16	H17	109.2°	109.5°
C16	C17	H18	108.7°	109.5°
C16	C17	H19	108.7°	109.5°
C1	C6	H4	120.0°	120.3°
C12	C17	H18	108.7°	109.5°
C12	C17	H19	108.7°	109.5°
H7	C11	H8	109.5°	109.5°
H10	C13	H11	109.4°	109.5°
H12	C14	H13	109.5°	109.5°
H14	C15	H15	109.5°	109.5°
H16	C16	H17	109.5°	109.5°
H18	C17	H19	109.5°	109.5°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
O1	C1	C2	C6	175.9°	179.7°
O1	C1	C2	C3	178.8°	179.6°
O1	C1	C6	C5	176.3°	179.7°
O1	C1	C2	H2	1.2°	0.6°
O1	C1	C6	H4	3.7°	0.4°
C1	C2	C3	H2	180.0°	179.9°
C1	C2	C3	C4	2.5°	0.1°
C2	C1	C6	C5	0.3°	0.0°
C1	C2	C3	H3	177.5°	179.9°
C2	C1	C6	H4	179.7°	180.0°
C2	C1	O1	H1	180.0°	90.1°
C2	C3	C4	H3	180.0°	180.0°
C2	C3	C4	C5	0.6°	0.4°
C3	C2	C1	C6	2.9°	0.1°
C2	C3	C4	O3	179.8°	179.2°
C3	C4	C5	O3	179.6°	179.6°
C3	C4	C5	C6	3.1°	0.5°
C3	C4	C5	C7	179.1°	179.1°
C3	C4	O3	C9	179.7°	164.5°
C4	C3	C2	H2	177.6°	180.0°
C4	C5	C6	C7	175.9°	179.6°
C4	C5	C7	O2	177.8°	167.6°
C4	C5	C7	C8	0.8°	12.5°
C5	C4	O3	C9	0.7°	15.9°
C4	C5	C6	C1	2.7°	0.4°
C5	C4	C3	H3	179.4°	179.6°
C4	C5	C6	H4	177.3°	179.7°
C6	C5	C7	O2	2.0°	12.8°
C6	C5	C7	C8	176.7°	167.1°
C5	C6	C1	H4	180.0°	180.0°
C6	C5	C4	O3	177.3°	179.1°
C5	C7	O2	C8	178.5°	179.9°
C5	C7	C8	C9	0.2°	12.9°
C7	C5	C6	C1	178.6°	179.3°
C7	C5	C4	O3	1.3°	1.3°
C7	C5	C6	H4	1.4°	0.7°
C5	C7	C8	H5	179.8°	167.2°
O2	C7	C8	C9	178.9°	167.2°
O2	C7	C8	H5	1.1°	12.6°
C7	C8	C9	H5	180.0°	179.9°
C7	C8	C9	O3	0.9°	0.8°
C7	C8	C9	C10	177.1°	179.1°
C8	C9	O3	C10	176.4°	179.9°
C8	C9	C10	O4	13.3°	0.1°
C8	C9	C10	N1	171.4°	180.0°
C8	C9	O3	C4	0.4°	15.9°
O3	C9	C10	O4	163.3°	180.0°
O3	C9	C10	N1	12.1°	0.1°
O3	C9	C8	H5	179.1°	179.1°
C9	C10	O4	N1	174.9°	179.9°
C9	C10	N1	C11	157.2°	180.0°
C10	C9	O3	C4	176.8°	164.0°
C10	C9	C8	H5	2.9°	1.0°
C9	C10	N1	H6	22.8°	0.1°
O4	C10	N1	C11	17.9°	0.1°
O4	C10	N1	H6	162.1°	180.0°
C10	N1	C11	H6	180.0°	180.0°
C10	N1	C11	C12	103.3°	179.9°
C10	N1	C11	H7	17.2°	59.9°
C10	N1	C11	H8	136.2°	60.0°
N1	C11	C12	H7	120.5°	120.0°
N1	C11	C12	H8	120.5°	120.0°
N1	C11	C12	O5	64.6°	60.0°
N1	C11	C12	C13	179.1°	180.0°
N1	C11	C12	C17	53.4°	60.0°
N1	C11	H7	H8	118.5°	119.9°
C11	C12	O5	C13	117.4°	120.0°
C11	C12	O5	C17	123.0°	120.0°
C11	C12	C13	C17	126.7°	120.0°
C11	C12	C13	C14	176.6°	180.0°
C11	C12	C17	C16	172.5°	180.0°
C12	C11	H7	H8	118.4°	120.0°
C11	C12	C13	H10	56.1°	60.0°
C11	C12	C13	H11	62.9°	60.1°
C11	C12	C17	H18	52.0°	60.0°
C11	C12	C17	H19	67.0°	60.0°
C12	C11	N1	H6	76.7°	0.0°
C11	C12	O5	H9	180.0°	60.0°
O5	C12	C13	C17	115.4°	120.0°
O5	C12	C13	C14	65.4°	60.0°
O5	C12	C17	C16	67.3°	60.0°
O5	C12	C11	H7	174.9°	60.0°
O5	C12	C11	H8	55.9°	180.0°
O5	C12	C13	H10	174.0°	180.0°
O5	C12	C13	H11	55.1°	59.9°
O5	C12	C17	H18	172.2°	60.0°
O5	C12	C17	H19	53.2°	180.0°
C12	C13	C14	H10	120.5°	120.1°
C12	C13	C14	H11	120.5°	120.0°
C12	C13	C14	C15	55.9°	60.1°
C13	C12	C17	C16	48.7°	60.0°
C13	C12	C11	H7	58.6°	60.0°
C13	C12	C11	H8	60.4°	60.0°
C12	C13	H10	H11	118.4°	120.1°
C12	C13	C14	H12	176.0°	180.0°
C12	C13	C14	H13	64.1°	60.0°
C13	C12	C17	H18	71.8°	180.0°
C13	C12	C17	H19	169.2°	59.9°
C13	C12	O5	H9	62.7°	180.0°
C13	C14	C15	H12	120.0°	119.9°
C13	C14	C15	H13	120.0°	120.1°
C13	C14	C15	C16	60.6°	60.1°
C14	C13	C12	C17	50.0°	60.1°
C14	C13	H10	H11	118.4°	119.9°
C13	C14	H12	H13	119.9°	120.0°
C13	C14	C15	H14	59.5°	59.9°
C13	C14	C15	H15	179.3°	180.0°
C14	C15	C16	H14	120.1°	120.0°
C14	C15	C16	H15	120.1°	120.0°
C14	C15	C16	C17	59.9°	60.0°
C15	C14	C13	H10	64.6°	60.0°
C15	C14	C13	H11	176.5°	180.0°
C15	C14	H12	H13	120.0°	120.0°
C14	C15	H14	H15	119.7°	120.0°
C14	C15	C16	H16	180.0°	180.0°
C14	C15	C16	H17	60.2°	60.0°
C15	C16	C17	H16	120.1°	120.0°
C15	C16	C17	H17	120.1°	120.1°
C15	C16	C17	C12	53.8°	60.0°
C16	C15	C14	H12	179.4°	180.0°
C16	C15	C14	H13	59.4°	60.0°
C16	C15	H14	H15	119.8°	120.0°
C15	C16	H16	H17	119.6°	120.1°
C15	C16	C17	H18	66.6°	180.0°
C15	C16	C17	H19	174.3°	59.9°
C16	C17	C12	H18	120.5°	120.0°
C16	C17	C12	H19	120.5°	120.0°
C17	C16	C15	H14	60.2°	60.0°
C17	C16	C15	H15	180.0°	180.0°
C17	C16	H16	H17	119.6°	120.0°
C16	C17	H18	H19	118.5°	120.0°
C6	C1	C2	H2	177.1°	179.8°
C6	C1	O1	H1	4.0°	90.3°
C17	C12	C11	H7	67.1°	180.0°
C17	C12	C11	H8	173.9°	60.0°
C17	C12	C13	H10	70.6°	60.0°
C17	C12	C13	H11	170.5°	180.0°
C12	C17	C16	H16	174.0°	180.0°
C12	C17	C16	H17	66.3°	60.0°
C12	C17	H18	H19	118.6°	120.0°
C17	C12	O5	H9	57.0°	60.0°
O3	C4	C3	H3	0.2°	0.8°
H2	C2	C3	H3	2.4°	0.0°
H7	C11	N1	H6	162.8°	120.0°
H8	C11	N1	H6	43.8°	120.0°
H10	C13	C14	H12	55.4°	59.9°
H10	C13	C14	H13	175.4°	180.0°
H11	C13	C14	H12	63.5°	60.0°
H11	C13	C14	H13	56.4°	60.0°
H12	C14	C15	H14	60.5°	60.0°
H12	C14	C15	H15	59.3°	60.1°
H13	C14	C15	H14	179.5°	NaN°
H13	C14	C15	H15	60.7°	59.9°
H14	C15	C16	H16	60.0°	60.0°
H14	C15	C16	H17	179.7°	180.0°
H15	C15	C16	H16	59.9°	60.1°
H15	C15	C16	H17	59.9°	60.0°
H16	C16	C17	H18	53.5°	60.0°
H16	C16	C17	H19	65.5°	60.0°
H17	C16	C17	H18	173.2°	59.9°
H17	C16	C17	H19	54.2°	180.0°

Release date:	2024-11-06
Definition date:	2024-02-19
Last modified:	2024-11-01
Release status:	REL
Processing site:	PDBE
Derived from:	8S00