A1B5Y

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C	S	sing	1.81Å	1.75Å
S	C1	sing	1.76Å	1.76Å
C1	C2	doub	1.39Å	1.39Å	Aromatic
C2	C3	sing	1.38Å	1.38Å	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	1.40Å	Aromatic
C6	C7	sing	1.51Å	1.51Å
C7	C8	sing	1.51Å	1.52Å
O	C8	doub	1.21Å	1.21Å
C8	N	sing	1.35Å	1.35Å
N	C9	sing	1.46Å	1.47Å
C9	C10	sing	1.52Å	1.53Å
C10	C11	sing	1.51Å	1.52Å
N1	C11	sing	1.35Å	1.32Å
C11	O1	doub	1.21Å	1.23Å
C12	C10	sing	1.51Å	1.53Å
C13	C12	sing	1.52Å	1.52Å
C13	C14	sing	1.54Å	1.50Å
C14	C15	sing	1.52Å	1.50Å
C15	C13	sing	1.52Å	1.49Å
N	C15	sing	1.46Å	1.48Å
N1	H15	sing	0.97Å	1.00Å
N1	H14	sing	0.97Å	1.00Å
C4	H8	sing	1.08Å	1.08Å
C5	H9	sing	1.08Å	1.08Å
C7	H11	sing	1.09Å	1.10Å
C7	H10	sing	1.09Å	1.10Å
C10	H	sing	1.09Å	1.10Å
C13	H1	sing	1.09Å	1.10Å
C15	H2	sing	1.09Å	1.10Å
C9	H13	sing	1.09Å	1.10Å
C9	H12	sing	1.09Å	1.10Å
C12	H17	sing	1.09Å	1.10Å
C12	H16	sing	1.09Å	1.10Å
C14	H18	sing	1.09Å	1.10Å
C14	H19	sing	1.09Å	1.10Å
C	H4	sing	1.09Å	1.10Å
C	H3	sing	1.09Å	1.10Å
C	H5	sing	1.09Å	1.10Å
C3	H7	sing	1.08Å	1.08Å
C2	H6	sing	1.08Å	1.08Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C	S	C1	101.7°	103.0°
S	C	H4	109.5°	109.5°
S	C	H3	109.4°	109.4°
S	C	H5	109.4°	109.5°
S	C1	C2	122.3°	120.1°
S	C1	C6	116.9°	120.1°
C1	C2	C3	119.7°	119.9°
C2	C1	C6	120.7°	119.8°
C1	C2	H6	120.1°	120.0°
C2	C3	C4	120.1°	120.1°
C2	C3	H7	119.9°	119.9°
C3	C2	H6	120.2°	120.1°
C3	C4	C5	120.3°	120.2°
C3	C4	H8	119.9°	119.9°
C4	C3	H7	119.9°	119.9°
C4	C5	C6	121.0°	120.0°
C5	C4	H8	119.9°	119.9°
C4	C5	H9	119.5°	119.9°
C5	C6	C1	118.2°	120.0°
C5	C6	C7	120.2°	120.0°
C6	C5	H9	119.5°	120.0°
C1	C6	C7	121.5°	120.0°
C6	C7	C8	111.0°	109.4°
C6	C7	H11	109.1°	109.4°
C6	C7	H10	109.1°	109.5°
C7	C8	O	120.6°	120.0°
C7	C8	N	118.5°	120.0°
C8	C7	H11	109.1°	109.5°
C8	C7	H10	109.1°	109.5°
O	C8	N	120.9°	120.0°
C8	N	C9	119.2°	119.5°
C8	N	C15	121.9°	119.5°
N	C9	C10	112.9°	111.8°
C9	N	C15	118.9°	121.0°
N	C9	H13	108.6°	109.0°
N	C9	H12	108.6°	109.0°
C9	C10	C11	107.4°	108.7°
C9	C10	C12	109.8°	113.1°
C9	C10	H	109.3°	108.7°
C10	C9	H13	108.6°	109.0°
C10	C9	H12	108.6°	109.1°
C10	C11	N1	116.1°	120.0°
C10	C11	O1	121.1°	120.0°
C11	C10	C12	111.3°	108.7°
C11	C10	H	109.5°	108.7°
N1	C11	O1	122.8°	120.0°
C11	N1	H15	120.0°	120.0°
C11	N1	H14	120.0°	120.0°
C10	C12	C13	107.1°	112.8°
C12	C10	H	109.4°	108.8°
C10	C12	H17	110.1°	108.8°
C10	C12	H16	110.1°	108.8°
C12	C13	C14	121.0°	116.5°
C12	C13	C15	115.8°	119.6°
C12	C13	H1	115.7°	115.4°
C13	C12	H17	110.1°	108.8°
C13	C12	H16	110.1°	108.8°
C13	C14	C15	59.9°	59.8°
C14	C13	C15	60.0°	59.7°
C14	C13	H1	116.3°	117.3°
C13	C14	H18	120.0°	117.5°
C13	C14	H19	120.0°	117.5°
C14	C15	C13	60.1°	60.5°
C14	C15	N	118.8°	119.4°
C14	C15	H2	115.5°	116.9°
C15	C14	H18	120.0°	117.5°
C15	C14	H19	120.0°	117.6°
C13	C15	N	119.9°	117.4°
C15	C13	H1	116.4°	117.0°
C13	C15	H2	115.5°	116.9°
N	C15	H2	115.7°	114.9°
H15	N1	H14	120.0°	120.0°
H11	C7	H10	109.5°	109.5°
H13	C9	H12	109.5°	109.0°
H17	C12	H16	109.4°	108.7°
H18	C14	H19	109.5°	115.6°
H4	C	H3	109.5°	109.5°
H4	C	H5	109.5°	109.5°
H3	C	H5	109.5°	109.5°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
C	S	C1	C2	35.1°	0.1°
C	S	C1	C6	142.5°	179.7°
S	C	H4	H3	120.0°	120.0°
S	C	H4	H5	120.0°	120.0°
S	C	H3	H5	120.0°	120.0°
S	C1	C2	C6	177.5°	179.7°
S	C1	C2	C3	177.3°	180.0°
S	C1	C6	C5	177.8°	179.7°
S	C1	C6	C7	1.0°	0.3°
C1	S	C	H4	180.0°	60.0°
C1	S	C	H3	60.0°	60.0°
C1	S	C	H5	60.0°	180.0°
S	C1	C2	H6	2.7°	0.3°
C1	C2	C3	H6	180.0°	179.7°
C1	C2	C3	C4	0.3°	0.6°
C2	C1	C6	C5	0.2°	0.1°
C2	C1	C6	C7	176.6°	180.0°
C1	C2	C3	H7	179.7°	180.0°
C2	C3	C4	H7	180.0°	179.4°
C2	C3	C4	C5	0.1°	0.6°
C3	C2	C1	C6	0.2°	0.3°
C2	C3	C4	H8	179.9°	179.7°
C3	C4	C5	H8	180.0°	179.6°
C3	C4	C5	C6	0.3°	0.3°
C3	C4	C5	H9	179.7°	179.8°
C4	C3	C2	H6	179.7°	179.7°
C4	C5	C6	H9	180.0°	179.9°
C4	C5	C6	C1	0.5°	0.1°
C4	C5	C6	C7	176.4°	180.0°
C5	C4	C3	H7	179.9°	180.0°
C5	C6	C1	C7	176.8°	179.9°
C5	C6	C7	C8	115.7°	95.0°
C6	C5	C4	H8	179.7°	180.0°
C5	C6	C7	H11	4.5°	25.0°
C5	C6	C7	H10	124.0°	145.0°
C1	C6	C7	C8	61.0°	85.1°
C1	C6	C5	H9	179.5°	180.0°
C1	C6	C7	H11	178.7°	155.0°
C1	C6	C7	H10	59.2°	34.9°
C6	C1	C2	H6	179.8°	180.0°
C6	C7	C8	H11	120.2°	119.9°
C6	C7	C8	H10	120.2°	120.0°
C6	C7	C8	O	35.3°	0.1°
C6	C7	C8	N	144.1°	180.0°
C7	C6	C5	H9	3.6°	0.1°
C6	C7	H11	H10	119.3°	120.0°
C7	C8	O	N	179.5°	179.9°
C7	C8	N	C9	152.2°	0.1°
C7	C8	N	C15	25.4°	180.0°
C8	C7	H11	H10	119.3°	120.0°
O	C8	N	C9	28.4°	180.0°
O	C8	N	C15	154.0°	0.1°
O	C8	C7	H11	84.9°	120.0°
O	C8	C7	H10	155.6°	119.9°
C8	N	C9	C15	177.7°	179.9°
C8	N	C9	C10	175.0°	141.2°
C8	N	C15	C14	85.9°	123.6°
C8	N	C15	C13	156.0°	166.5°
N	C8	C7	H11	95.6°	60.1°
N	C8	C7	H10	23.9°	60.0°
C8	N	C15	H2	58.1°	23.1°
C8	N	C9	H13	54.5°	98.2°
C8	N	C9	H12	64.6°	20.6°
N	C9	C10	H13	120.5°	120.6°
N	C9	C10	H12	120.5°	120.5°
N	C9	C10	C11	173.3°	177.3°
N	C9	C10	C12	52.2°	56.4°
C9	N	C15	C14	91.7°	56.5°
C9	N	C15	C13	21.6°	13.4°
N	C9	C10	H	67.9°	64.5°
C9	N	C15	H2	124.3°	156.8°
N	C9	H13	H12	118.4°	118.8°
C9	C10	C11	C12	120.3°	123.5°
C9	C10	C11	H	118.7°	118.2°
C9	C10	C11	N1	98.3°	58.3°
C9	C10	C11	O1	81.8°	121.8°
C9	C10	C12	H	120.0°	120.9°
C9	C10	C12	C13	67.3°	48.2°
C10	C9	N	C15	7.4°	38.7°
C10	C9	H13	H12	118.4°	118.9°
C9	C10	C12	H17	173.1°	169.0°
C9	C10	C12	H16	52.4°	72.7°
C10	C11	N1	O1	180.0°	179.9°
C11	C10	C12	H	121.2°	118.2°
C11	C10	C12	C13	173.9°	169.1°
C10	C11	N1	H15	180.0°	0.1°
C10	C11	N1	H14	0.0°	179.8°
C11	C10	C9	H13	66.2°	56.7°
C11	C10	C9	H12	52.8°	62.2°
C11	C10	C12	H17	54.3°	70.1°
C11	C10	C12	H16	66.4°	48.2°
N1	C11	C10	C12	141.5°	178.2°
C11	N1	H15	H14	180.0°	179.7°
N1	C11	C10	H	20.4°	59.9°
O1	C11	C10	C12	38.5°	1.7°
O1	C11	N1	H15	0.0°	180.0°
O1	C11	N1	H14	180.0°	0.3°
O1	C11	C10	H	159.6°	120.0°
C10	C12	C13	H17	119.6°	120.8°
C10	C12	C13	H16	119.6°	120.8°
C10	C12	C13	C14	107.5°	91.1°
C10	C12	C13	C15	38.5°	22.6°
C10	C12	C13	H1	102.8°	125.3°
C12	C10	C9	H13	172.7°	64.2°
C12	C10	C9	H12	68.3°	177.0°
C10	C12	H17	H16	121.1°	118.4°
C12	C13	C14	C15	103.8°	110.4°
C12	C13	C14	H1	149.5°	142.8°
C12	C13	C15	H1	141.1°	147.4°
C12	C13	C15	N	4.4°	4.9°
C13	C12	C10	H	52.7°	72.7°
C12	C13	C15	H2	141.6°	147.6°
C13	C12	H17	H16	121.1°	118.4°
C12	C13	C14	H18	146.7°	142.2°
C12	C13	C14	H19	5.6°	2.8°
C13	C14	C15	H18	109.4°	107.4°
C13	C14	C15	H19	109.5°	107.4°
C14	C13	C15	H1	106.5°	107.4°
C13	C14	C15	N	109.9°	106.8°
C14	C13	C15	H2	106.0°	107.3°
C14	C13	C12	H17	132.8°	148.0°
C14	C13	C12	H16	12.1°	29.7°
C13	C14	H18	H19	144.8°	145.7°
C14	C15	N	H2	144.0°	146.7°
C15	C14	H18	H19	144.8°	145.9°
C13	C15	N	H2	145.9°	143.4°
C15	C13	C12	H17	158.1°	143.4°
C15	C13	C12	H16	81.2°	98.2°
N	C15	C13	H1	145.4°	142.5°
C15	N	C9	H13	127.9°	81.9°
C15	N	C9	H12	113.1°	159.3°
N	C15	C14	H18	140.7°	145.8°
N	C15	C14	H19	0.4°	0.6°
H8	C4	C5	H9	0.3°	0.1°
H8	C4	C3	H7	0.1°	0.3°
H	C10	C9	H13	52.7°	174.9°
H	C10	C9	H12	171.6°	56.1°
H	C10	C12	H17	66.9°	48.2°
H	C10	C12	H16	172.4°	166.5°
H1	C13	C15	H2	0.5°	0.1°
H1	C13	C12	H17	16.8°	4.5°
H1	C13	C12	H16	137.5°	113.8°
H1	C13	C14	H18	2.8°	0.6°
H1	C13	C14	H19	143.9°	145.7°
H2	C15	C14	H18	3.4°	0.2°
H2	C15	C14	H19	144.5°	145.4°
H4	C	H3	H5	120.1°	120.0°
H7	C3	C2	H6	0.3°	0.3°

Release date:	2025-04-02
Definition date:	2025-03-24
Last modified:	2025-03-28
Release status:	REL
Processing site:	RCSB
Derived from:	7I78