A1B29

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
N	C	sing	1.35Å	1.32Å
O	C	doub	1.21Å	1.23Å
C	C1	sing	1.51Å	1.52Å
C1	C2	sing	1.54Å	1.54Å
C2	C3	sing	1.53Å	1.54Å
C3	C4	sing	1.53Å	1.52Å
C4	N1	sing	1.47Å	1.48Å
N1	C5	sing	1.35Å	1.34Å
C5	O1	doub	1.21Å	1.21Å
C6	C5	sing	1.51Å	1.53Å
C6	C7	sing	1.52Å	1.55Å
C7	C8	sing	1.53Å	1.52Å
C8	S	sing	1.82Å	1.81Å
S	C9	sing	1.77Å	1.76Å
C9	C10	sing	1.40Å	1.39Å	Aromatic
C10	C11	doub	1.38Å	1.38Å	Aromatic
C11	C12	sing	1.38Å	1.37Å	Aromatic
C12	C13	doub	1.38Å	1.38Å	Aromatic
C13	C14	sing	1.39Å	1.39Å	Aromatic
C9	C14	doub	1.38Å	1.40Å	Aromatic
C14	C6	sing	1.50Å	1.51Å
C15	N1	sing	1.47Å	1.47Å
C1	C15	sing	1.53Å	1.53Å
C4	H9	sing	1.09Å	1.10Å
C4	H8	sing	1.09Å	1.10Å
C6	H1	sing	1.09Å	1.10Å
C7	H10	sing	1.09Å	1.10Å
C7	H11	sing	1.09Å	1.10Å
C8	H12	sing	1.09Å	1.10Å
C8	H13	sing	1.09Å	1.10Å
C10	H14	sing	1.08Å	1.08Å
C13	H17	sing	1.08Å	1.08Å
C15	H19	sing	1.09Å	1.10Å
C15	H18	sing	1.09Å	1.10Å
C3	H7	sing	1.09Å	1.10Å
C3	H6	sing	1.09Å	1.10Å
C2	H5	sing	1.09Å	1.10Å
C2	H4	sing	1.09Å	1.10Å
C1	H	sing	1.09Å	1.10Å
N	H3	sing	0.97Å	1.00Å
N	H2	sing	0.97Å	1.00Å
C12	H16	sing	1.08Å	1.08Å
C11	H15	sing	1.08Å	1.08Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
N	C	O	122.8°	120.0°
N	C	C1	116.0°	120.0°
C	N	H3	120.0°	120.0°
C	N	H2	120.0°	120.0°
O	C	C1	121.1°	120.0°
C	C1	C2	111.7°	109.5°
C	C1	C15	113.1°	109.7°
C	C1	H	107.5°	109.5°
C1	C2	C3	111.2°	109.6°
C2	C1	C15	109.7°	109.3°
C1	C2	H5	109.0°	109.2°
C1	C2	H4	109.0°	109.6°
C2	C1	H	107.2°	109.6°
C2	C3	C4	110.6°	109.3°
C2	C3	H7	109.2°	109.5°
C2	C3	H6	109.2°	109.5°
C3	C2	H5	109.0°	109.5°
C3	C2	H4	109.1°	109.5°
C3	C4	N1	111.0°	108.7°
C3	C4	H9	109.1°	109.6°
C3	C4	H8	109.1°	109.7°
C4	C3	H7	109.2°	109.5°
C4	C3	H6	109.2°	109.5°
C4	N1	C5	125.4°	120.6°
C4	N1	C15	113.2°	118.8°
N1	C4	H9	109.1°	109.6°
N1	C4	H8	109.1°	109.6°
N1	C5	O1	121.6°	120.0°
N1	C5	C6	118.2°	120.0°
C5	N1	C15	121.4°	120.6°
O1	C5	C6	120.2°	120.0°
C5	C6	C7	110.9°	108.7°
C5	C6	C14	108.9°	108.7°
C5	C6	H1	107.6°	108.6°
C6	C7	C8	111.6°	109.0°
C7	C6	C14	114.2°	113.5°
C7	C6	H1	107.3°	108.7°
C6	C7	H10	108.9°	109.5°
C6	C7	H11	108.9°	109.5°
C7	C8	S	107.3°	107.3°
C8	C7	H10	108.9°	109.6°
C8	C7	H11	108.9°	109.5°
C7	C8	H12	110.0°	109.9°
C7	C8	H13	110.0°	109.9°
C8	S	C9	104.3°	102.6°
S	C8	H12	110.0°	109.9°
S	C8	H13	110.0°	109.9°
S	C9	C10	115.5°	117.7°
S	C9	C14	124.2°	122.3°
C9	C10	C11	120.0°	120.6°
C10	C9	C14	120.2°	120.0°
C9	C10	H14	120.0°	119.7°
C10	C11	C12	120.2°	119.5°
C11	C10	H14	120.0°	119.7°
C10	C11	H15	119.9°	120.3°
C11	C12	C13	120.0°	120.1°
C11	C12	H16	120.0°	119.9°
C12	C11	H15	119.9°	120.2°
C12	C13	C14	121.1°	121.0°
C12	C13	H17	119.4°	119.5°
C13	C12	H16	120.0°	120.0°
C13	C14	C9	118.2°	118.9°
C13	C14	C6	119.9°	116.4°
C14	C13	H17	119.5°	119.5°
C9	C14	C6	121.8°	124.7°
C14	C6	H1	107.8°	108.6°
N1	C15	C1	109.0°	108.8°
N1	C15	H19	109.6°	109.6°
N1	C15	H18	109.6°	109.6°
C1	C15	H19	109.6°	109.6°
C1	C15	H18	109.6°	109.7°
C15	C1	H	107.4°	109.3°
H9	C4	H8	109.5°	109.6°
H10	C7	H11	109.5°	109.6°
H12	C8	H13	109.5°	110.0°
H19	C15	H18	109.5°	109.6°
H7	C3	H6	109.5°	109.5°
H5	C2	H4	109.5°	109.5°
H3	N	H2	120.0°	120.0°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
N	C	O	C1	177.5°	180.0°
N	C	C1	C2	111.8°	60.0°
N	C	C1	C15	123.9°	179.9°
N	C	C1	H	5.6°	60.1°
C	N	H3	H2	180.0°	180.0°
O	C	C1	C2	70.6°	119.9°
O	C	C1	C15	53.8°	0.0°
O	C	C1	H	172.1°	119.9°
O	C	N	H3	0.0°	180.0°
O	C	N	H2	180.0°	0.1°
C	C1	C2	C15	126.2°	120.2°
C	C1	C2	H	117.5°	120.1°
C	C1	C2	C3	178.5°	178.7°
C	C1	C15	N1	176.3°	174.6°
C	C1	C15	H	118.4°	120.1°
C	C1	C15	H19	56.3°	65.6°
C	C1	C15	H18	63.8°	54.8°
C	C1	C2	H5	58.3°	61.4°
C	C1	C2	H4	61.2°	58.5°
C1	C	N	H3	177.6°	0.0°
C1	C	N	H2	2.4°	180.0°
C1	C2	C3	H5	120.3°	119.8°
C1	C2	C3	H4	120.3°	120.2°
C1	C2	C3	C4	52.5°	61.1°
C2	C1	C15	N1	58.3°	54.6°
C2	C1	C15	H	116.2°	119.9°
C2	C1	C15	H19	178.3°	174.4°
C2	C1	C15	H18	61.6°	65.3°
C1	C2	C3	H7	67.7°	178.9°
C1	C2	C3	H6	172.6°	58.8°
C1	C2	H5	H4	119.2°	120.0°
C2	C3	C4	H7	120.2°	119.9°
C2	C3	C4	H6	120.2°	120.0°
C2	C3	C4	N1	52.9°	54.7°
C3	C2	C1	C15	55.3°	61.1°
C2	C3	C4	H9	173.1°	65.2°
C2	C3	C4	H8	67.3°	174.5°
C2	C3	H7	H6	119.5°	120.1°
C3	C2	H5	H4	119.2°	120.0°
C3	C2	C1	H	61.0°	58.6°
C3	C4	N1	H9	120.2°	119.8°
C3	C4	N1	H8	120.2°	119.9°
C3	C4	N1	C5	121.1°	126.4°
C3	C4	N1	C15	58.8°	53.9°
C3	C4	H9	H8	119.3°	120.4°
C4	C3	H7	H6	119.4°	120.1°
C4	C3	C2	H5	172.7°	58.6°
C4	C3	C2	H4	67.8°	178.6°
C4	N1	C5	C15	179.9°	179.7°
C4	N1	C5	O1	179.4°	175.3°
C4	N1	C5	C6	0.6°	4.6°
C4	N1	C15	C1	61.2°	53.9°
N1	C4	H9	H8	119.3°	120.3°
C4	N1	C15	H19	178.9°	173.7°
C4	N1	C15	H18	58.8°	66.0°
N1	C4	C3	H7	67.3°	174.6°
N1	C4	C3	H6	173.1°	65.3°
N1	C5	O1	C6	180.0°	179.9°
N1	C5	C6	C7	85.8°	85.4°
N1	C5	C6	C14	147.8°	150.7°
C5	N1	C15	C1	118.7°	126.4°
C5	N1	C4	H9	0.9°	113.8°
C5	N1	C4	H8	118.7°	6.5°
N1	C5	C6	H1	31.3°	32.7°
C5	N1	C15	H19	1.2°	6.6°
C5	N1	C15	H18	121.3°	113.7°
O1	C5	C6	C7	94.2°	94.7°
O1	C5	C6	C14	32.2°	29.2°
O1	C5	N1	C15	0.7°	4.4°
O1	C5	C6	H1	148.7°	147.2°
C5	C6	C7	C14	123.4°	121.0°
C5	C6	C7	H1	117.2°	118.0°
C5	C6	C7	C8	65.3°	178.3°
C5	C6	C14	C13	72.7°	36.1°
C5	C6	C14	C9	111.7°	144.5°
C5	C6	C14	H1	116.4°	118.0°
C6	C5	N1	C15	179.3°	175.7°
C5	C6	C7	H10	55.0°	61.8°
C5	C6	C7	H11	174.4°	58.5°
C6	C7	C8	H10	120.3°	119.9°
C6	C7	C8	H11	120.3°	119.8°
C6	C7	C8	S	69.8°	72.6°
C7	C6	C14	C13	162.8°	157.1°
C7	C6	C14	C9	12.8°	23.5°
C7	C6	C14	H1	119.1°	121.0°
C6	C7	H10	H11	119.0°	120.2°
C6	C7	C8	H12	49.9°	168.0°
C6	C7	C8	H13	170.6°	46.9°
C7	C8	S	H12	119.6°	119.5°
C7	C8	S	H13	119.7°	119.4°
C7	C8	S	C9	39.2°	46.4°
C8	C7	C6	C14	58.1°	60.6°
C8	C7	C6	H1	177.5°	60.3°
C8	C7	H10	H11	119.0°	120.3°
C7	C8	H12	H13	121.0°	121.1°
C8	S	C9	C10	175.7°	167.1°
C8	S	C9	C14	0.0°	13.6°
S	C8	C7	H10	169.9°	47.3°
S	C8	C7	H11	50.5°	167.6°
S	C8	H12	H13	121.0°	121.1°
S	C9	C10	C14	175.8°	179.3°
S	C9	C10	C11	172.4°	178.5°
S	C9	C14	C13	170.4°	178.4°
S	C9	C14	C6	13.9°	2.2°
C9	S	C8	H12	80.4°	165.9°
C9	S	C8	H13	158.9°	73.0°
S	C9	C10	H14	7.6°	1.5°
C9	C10	C11	H14	180.0°	179.9°
C9	C10	C11	C12	0.3°	0.1°
C10	C9	C14	C13	5.1°	0.9°
C10	C9	C14	C6	170.6°	178.5°
C9	C10	C11	H15	179.7°	179.9°
C10	C11	C12	H15	180.0°	180.0°
C10	C11	C12	C13	2.3°	0.4°
C11	C10	C9	C14	3.5°	0.7°
C10	C11	C12	H16	177.7°	179.6°
C11	C12	C13	H16	180.0°	180.0°
C11	C12	C13	C14	0.6°	0.2°
C12	C11	C10	H14	179.7°	179.8°
C11	C12	C13	H17	179.4°	179.8°
C12	C13	C14	H17	180.0°	180.0°
C12	C13	C14	C9	3.1°	0.4°
C12	C13	C14	C6	172.7°	179.0°
C13	C12	C11	H15	177.7°	179.6°
C13	C14	C9	C6	175.7°	179.4°
C13	C14	C6	H1	43.7°	81.9°
C14	C13	C12	H16	179.4°	179.8°
C9	C14	C6	H1	131.9°	97.5°
C14	C9	C10	H14	176.6°	179.2°
C9	C14	C13	H17	176.9°	179.6°
C14	C6	C7	H10	178.5°	59.3°
C14	C6	C7	H11	62.2°	179.5°
C6	C14	C13	H17	7.3°	1.0°
N1	C15	C1	H19	119.9°	119.8°
N1	C15	C1	H18	119.9°	119.8°
C15	N1	C4	H9	179.0°	65.9°
C15	N1	C4	H8	61.4°	173.8°
N1	C15	H19	H18	120.2°	120.3°
N1	C15	C1	H	57.9°	65.3°
C1	C15	H19	H18	120.2°	120.5°
C15	C1	C2	H5	175.5°	58.8°
C15	C1	C2	H4	65.0°	178.7°
H9	C4	C3	H7	52.9°	54.8°
H9	C4	C3	H6	66.7°	174.8°
H8	C4	C3	H7	172.5°	65.6°
H8	C4	C3	H6	52.9°	54.5°
H1	C6	C7	H10	62.2°	179.8°
H1	C6	C7	H11	57.2°	59.6°
H10	C7	C8	H12	70.4°	72.1°
H10	C7	C8	H13	50.3°	166.7°
H11	C7	C8	H12	170.2°	48.2°
H11	C7	C8	H13	69.1°	72.9°
H14	C10	C11	H15	0.3°	0.1°
H17	C13	C12	H16	0.6°	0.2°
H19	C15	C1	H	62.0°	54.5°
H18	C15	C1	H	177.9°	174.9°
H7	C3	C2	H5	52.6°	61.3°
H7	C3	C2	H4	172.0°	58.7°
H6	C3	C2	H5	67.1°	178.6°
H6	C3	C2	H4	52.3°	61.4°
H5	C2	C1	H	59.2°	178.5°
H4	C2	C1	H	178.7°	61.6°
H16	C12	C11	H15	2.3°	0.4°

Release date:	2025-04-02
Definition date:	2025-03-21
Last modified:	2025-03-28
Release status:	REL
Processing site:	RCSB
Derived from:	7I4T