A1B5C

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	1.53Å
C2	C3	sing	1.53Å	1.53Å
C3	C4	sing	1.53Å	1.51Å
C4	N1	sing	1.47Å	1.47Å
N1	C5	sing	1.35Å	1.35Å
C5	O1	doub	1.21Å	1.22Å
C6	C5	sing	1.51Å	1.52Å
C7	C6	sing	1.51Å	1.51Å
C7	C8	sing	1.38Å	1.39Å	Aromatic
C8	C9	doub	1.38Å	1.39Å	Aromatic
C9	C10	sing	1.38Å	1.38Å	Aromatic
C10	C11	doub	1.40Å	1.39Å	Aromatic
C11	C12	sing	1.39Å	1.39Å	Aromatic
C12	C7	doub	1.39Å	1.40Å	Aromatic
S	C12	sing	1.77Å	1.76Å
C13	S	sing	1.83Å	1.82Å
C14	C13	sing	1.54Å	1.52Å
C11	C14	sing	1.51Å	1.50Å
C15	N1	sing	1.47Å	1.46Å
C1	C15	sing	1.53Å	1.53Å
C4	H7	sing	1.09Å	1.10Å
C4	H8	sing	1.09Å	1.10Å
C6	H10	sing	1.09Å	1.10Å
C6	H9	sing	1.09Å	1.10Å
C8	H11	sing	1.08Å	1.08Å
C10	H13	sing	1.08Å	1.08Å
C13	H15	sing	1.09Å	1.10Å
C13	H14	sing	1.09Å	1.10Å
C15	H19	sing	1.09Å	1.10Å
C15	H18	sing	1.09Å	1.10Å
C3	H6	sing	1.09Å	1.10Å
C3	H5	sing	1.09Å	1.10Å
C2	H4	sing	1.09Å	1.10Å
C2	H3	sing	1.09Å	1.10Å
C1	H	sing	1.09Å	1.10Å
N	H1	sing	0.97Å	1.00Å
N	H2	sing	0.97Å	1.00Å
C14	H17	sing	1.09Å	1.10Å
C14	H16	sing	1.09Å	1.10Å
C9	H12	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	116.1°	120.0°
C	N	H1	120.0°	120.0°
C	N	H2	120.0°	120.0°
O	C	C1	121.1°	120.0°
C	C1	C2	110.9°	109.4°
C	C1	C15	108.8°	109.7°
C	C1	H	109.6°	109.5°
C1	C2	C3	111.1°	109.7°
C2	C1	C15	108.5°	109.2°
C1	C2	H4	109.1°	109.2°
C1	C2	H3	109.1°	109.5°
C2	C1	H	109.5°	109.5°
C2	C3	C4	110.8°	109.3°
C2	C3	H6	109.1°	109.5°
C2	C3	H5	109.1°	109.6°
C3	C2	H4	109.1°	109.5°
C3	C2	H3	109.1°	109.5°
C3	C4	N1	110.8°	108.8°
C3	C4	H7	109.2°	109.6°
C3	C4	H8	109.2°	109.7°
C4	C3	H6	109.2°	109.5°
C4	C3	H5	109.1°	109.5°
C4	N1	C5	123.9°	120.6°
C4	N1	C15	113.4°	118.7°
N1	C4	H7	109.1°	109.6°
N1	C4	H8	109.1°	109.6°
N1	C5	O1	122.1°	120.0°
N1	C5	C6	116.8°	120.0°
C5	N1	C15	122.7°	120.6°
O1	C5	C6	121.1°	120.0°
C5	C6	C7	112.1°	109.5°
C5	C6	H10	108.8°	109.4°
C5	C6	H9	108.8°	109.4°
C6	C7	C8	119.9°	119.9°
C6	C7	C12	122.2°	119.9°
C7	C6	H10	108.8°	109.4°
C7	C6	H9	108.8°	109.5°
C7	C8	C9	121.1°	119.3°
C8	C7	C12	117.8°	120.2°
C7	C8	H11	119.4°	120.4°
C8	C9	C10	120.3°	120.5°
C9	C8	H11	119.5°	120.3°
C8	C9	H12	119.9°	119.7°
C9	C10	C11	120.3°	121.0°
C9	C10	H13	119.9°	119.5°
C10	C9	H12	119.9°	119.7°
C10	C11	C12	119.0°	117.8°
C10	C11	C14	127.5°	126.8°
C11	C10	H13	119.9°	119.5°
C11	C12	C7	121.5°	121.2°
C11	C12	S	113.2°	108.2°
C12	C11	C14	113.5°	115.4°
C7	C12	S	125.2°	130.6°
C12	S	C13	91.3°	96.6°
S	C13	C14	107.4°	101.2°
S	C13	H15	110.0°	111.1°
S	C13	H14	110.0°	111.1°
C13	C14	C11	107.4°	110.5°
C14	C13	H15	110.0°	111.2°
C14	C13	H14	110.0°	111.0°
C13	C14	H17	110.0°	109.3°
C13	C14	H16	110.0°	109.3°
C11	C14	H17	110.0°	109.0°
C11	C14	H16	110.0°	109.4°
N1	C15	C1	110.1°	108.7°
N1	C15	H19	109.3°	109.6°
N1	C15	H18	109.3°	109.6°
C1	C15	H19	109.3°	109.6°
C1	C15	H18	109.3°	109.7°
C15	C1	H	109.5°	109.4°
H7	C4	H8	109.5°	109.5°
H10	C6	H9	109.4°	109.5°
H15	C13	H14	109.5°	111.0°
H19	C15	H18	109.5°	109.6°
H6	C3	H5	109.5°	109.5°
H4	C2	H3	109.5°	109.5°
H1	N	H2	120.0°	120.0°
H17	C14	H16	109.5°	109.3°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
N	C	O	C1	179.9°	180.0°
N	C	C1	C2	122.0°	180.0°
N	C	C1	C15	118.7°	60.1°
N	C	C1	H	1.0°	60.0°
C	N	H1	H2	180.0°	180.0°
O	C	C1	C2	57.9°	0.0°
O	C	C1	C15	61.4°	119.9°
O	C	C1	H	178.9°	120.0°
O	C	N	H1	0.0°	180.0°
O	C	N	H2	180.0°	0.0°
C	C1	C2	C15	119.4°	120.2°
C	C1	C2	H	121.1°	120.1°
C	C1	C2	C3	175.8°	178.6°
C	C1	C15	N1	178.6°	174.6°
C	C1	C15	H	119.8°	120.2°
C	C1	C15	H19	61.4°	65.7°
C	C1	C15	H18	58.5°	54.7°
C	C1	C2	H4	64.0°	61.4°
C	C1	C2	H3	55.5°	58.5°
C1	C	N	H1	179.9°	0.0°
C1	C	N	H2	0.1°	180.0°
C1	C2	C3	H4	120.2°	119.8°
C1	C2	C3	H3	120.3°	120.2°
C1	C2	C3	C4	54.8°	61.2°
C2	C1	C15	N1	57.9°	54.6°
C2	C1	C15	H	119.5°	119.8°
C2	C1	C15	H19	178.0°	174.3°
C2	C1	C15	H18	62.2°	65.3°
C1	C2	C3	H6	65.4°	178.9°
C1	C2	C3	H5	175.0°	58.8°
C1	C2	H4	H3	119.3°	119.9°
C2	C3	C4	H6	120.2°	119.9°
C2	C3	C4	H5	120.2°	120.0°
C2	C3	C4	N1	53.6°	54.7°
C3	C2	C1	C15	56.4°	61.2°
C2	C3	C4	H7	173.8°	65.1°
C2	C3	C4	H8	66.5°	174.5°
C2	C3	H6	H5	119.4°	120.2°
C3	C2	H4	H3	119.2°	120.0°
C3	C2	C1	H	63.1°	58.6°
C3	C4	N1	H7	120.2°	119.8°
C3	C4	N1	H8	120.2°	119.9°
C3	C4	N1	C5	122.7°	126.4°
C3	C4	N1	C15	57.3°	53.9°
C3	C4	H7	H8	119.4°	120.4°
C4	C3	H6	H5	119.4°	120.0°
C4	C3	C2	H4	175.1°	58.6°
C4	C3	C2	H3	65.4°	178.7°
C4	N1	C5	C15	180.0°	179.7°
C4	N1	C5	O1	178.7°	180.0°
C4	N1	C5	C6	1.3°	0.0°
C4	N1	C15	C1	59.8°	53.9°
N1	C4	H7	H8	119.4°	120.3°
C4	N1	C15	H19	179.9°	173.6°
C4	N1	C15	H18	60.3°	66.0°
N1	C4	C3	H6	66.5°	174.6°
N1	C4	C3	H5	173.8°	65.3°
N1	C5	O1	C6	179.9°	180.0°
N1	C5	C6	C7	158.5°	180.0°
C5	N1	C15	C1	120.2°	126.4°
C5	N1	C4	H7	2.5°	113.8°
C5	N1	C4	H8	117.1°	6.5°
N1	C5	C6	H10	38.1°	60.0°
N1	C5	C6	H9	81.1°	60.0°
C5	N1	C15	H19	0.2°	6.7°
C5	N1	C15	H18	119.7°	113.7°
O1	C5	C6	C7	21.4°	0.0°
O1	C5	N1	C15	1.4°	0.3°
O1	C5	C6	H10	141.8°	120.0°
O1	C5	C6	H9	99.0°	120.0°
C5	C6	C7	H10	120.4°	119.9°
C5	C6	C7	H9	120.4°	120.0°
C5	C6	C7	C8	117.0°	95.0°
C5	C6	C7	C12	62.7°	84.7°
C6	C5	N1	C15	178.7°	179.7°
C5	C6	H10	H9	118.8°	120.0°
C6	C7	C8	C12	179.7°	179.7°
C6	C7	C8	C9	179.5°	179.9°
C6	C7	C12	C11	179.5°	179.8°
C6	C7	C12	S	0.6°	0.4°
C7	C6	H10	H9	118.8°	120.1°
C6	C7	C8	H11	0.5°	0.1°
C7	C8	C9	H11	180.0°	180.0°
C7	C8	C9	C10	0.0°	0.1°
C8	C7	C12	C11	0.2°	0.1°
C8	C7	C12	S	179.7°	179.9°
C8	C7	C6	H10	122.6°	145.0°
C8	C7	C6	H9	3.4°	25.0°
C7	C8	C9	H12	180.0°	179.8°
C8	C9	C10	H12	180.0°	180.0°
C8	C9	C10	C11	0.1°	0.3°
C9	C8	C7	C12	0.2°	0.4°
C8	C9	C10	H13	179.9°	180.0°
C9	C10	C11	H13	180.0°	179.7°
C9	C10	C11	C12	0.1°	0.6°
C9	C10	C11	C14	179.5°	179.2°
C10	C9	C8	H11	180.0°	179.9°
C10	C11	C12	C14	179.7°	179.9°
C10	C11	C12	C7	0.0°	0.4°
C10	C11	C12	S	179.9°	179.4°
C10	C11	C14	C13	161.9°	159.7°
C10	C11	C14	H17	78.4°	80.2°
C10	C11	C14	H16	42.2°	39.4°
C11	C10	C9	H12	179.8°	179.7°
C11	C12	C7	S	180.0°	179.8°
C11	C12	S	C13	14.4°	15.1°
C12	C11	C14	C13	17.8°	20.4°
C12	C11	C10	H13	179.9°	179.7°
C12	C11	C14	H17	101.9°	99.7°
C12	C11	C14	H16	137.4°	140.8°
C7	C12	S	C13	165.5°	164.8°
C7	C12	C11	C14	179.7°	179.5°
C12	C7	C6	H10	57.7°	35.2°
C12	C7	C6	H9	176.9°	155.3°
C12	C7	C8	H11	179.8°	179.6°
C12	S	C13	C14	23.8°	24.6°
S	C12	C11	C14	0.2°	0.7°
C12	S	C13	H15	143.5°	142.8°
C12	S	C13	H14	95.8°	93.2°
S	C13	C14	H15	119.7°	118.0°
S	C13	C14	H14	119.7°	117.9°
S	C13	C14	C11	27.0°	28.1°
S	C13	H15	H14	120.9°	124.1°
S	C13	C14	H17	92.7°	91.9°
S	C13	C14	H16	146.6°	148.5°
C13	C14	C11	H17	119.7°	120.1°
C13	C14	C11	H16	119.7°	120.4°
C14	C13	H15	H14	121.0°	124.0°
C13	C14	H17	H16	120.9°	119.5°
C14	C11	C10	H13	0.5°	0.4°
C11	C14	C13	H15	146.7°	146.1°
C11	C14	C13	H14	92.7°	89.9°
C11	C14	H17	H16	121.0°	119.6°
N1	C15	C1	H19	120.1°	119.7°
N1	C15	C1	H18	120.1°	119.8°
C15	N1	C4	H7	177.5°	65.9°
C15	N1	C4	H8	62.9°	173.9°
N1	C15	H19	H18	119.7°	120.3°
N1	C15	C1	H	61.6°	65.2°
C1	C15	H19	H18	119.7°	120.5°
C15	C1	C2	H4	176.6°	58.8°
C15	C1	C2	H3	63.9°	178.7°
H7	C4	C3	H6	53.6°	54.8°
H7	C4	C3	H5	66.0°	174.9°
H8	C4	C3	H6	173.3°	65.5°
H8	C4	C3	H5	53.6°	54.5°
H11	C8	C9	H12	0.0°	0.2°
H13	C10	C9	H12	0.2°	0.0°
H15	C13	C14	H17	27.0°	26.2°
H15	C13	C14	H16	93.7°	93.4°
H14	C13	C14	H17	147.6°	150.2°
H14	C13	C14	H16	27.0°	30.6°
H19	C15	C1	H	58.5°	54.5°
H18	C15	C1	H	178.3°	174.9°
H6	C3	C2	H4	54.9°	61.3°
H6	C3	C2	H3	174.4°	58.7°
H5	C3	C2	H4	64.7°	178.5°
H5	C3	C2	H3	54.8°	61.4°
H4	C2	C1	H	57.1°	178.6°
H3	C2	C1	H	176.6°	61.6°

Release date:	2025-04-02
Definition date:	2025-03-24
Last modified:	2025-03-28
Release status:	REL
Processing site:	RCSB
Derived from:	7I76