A1B2M

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	1.53Å
C3	C4	sing	1.53Å	1.53Å
C4	N1	sing	1.47Å	1.48Å
N1	C5	sing	1.35Å	1.36Å
C5	O1	doub	1.22Å	1.23Å
N2	C5	sing	1.35Å	1.35Å
C6	N2	sing	1.40Å	1.41Å
C6	C7	doub	1.38Å	1.39Å	Aromatic
C7	C8	sing	1.38Å	1.38Å	Aromatic
C8	C9	doub	1.38Å	1.38Å	Aromatic
C9	C10	sing	1.40Å	1.39Å	Aromatic
C10	C11	doub	1.38Å	1.41Å	Aromatic
C11	C6	sing	1.40Å	1.40Å	Aromatic
S	C11	sing	1.76Å	1.76Å
C12	S	sing	1.82Å	1.80Å
C13	C12	sing	1.54Å	1.51Å
C14	C13	sing	1.52Å	1.51Å
C10	C14	sing	1.50Å	1.51Å
C15	N1	sing	1.47Å	1.46Å
C1	C15	sing	1.53Å	1.53Å
C4	H8	sing	1.09Å	1.10Å
C4	H7	sing	1.09Å	1.10Å
C7	H10	sing	1.08Å	1.08Å
C8	H11	sing	1.08Å	1.08Å
C13	H16	sing	1.09Å	1.10Å
C13	H15	sing	1.09Å	1.10Å
C15	H19	sing	1.09Å	1.10Å
C15	H20	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	H2	sing	0.97Å	1.00Å
N	H1	sing	0.97Å	1.00Å
N2	H9	sing	0.97Å	1.00Å
C12	H14	sing	1.09Å	1.10Å
C12	H13	sing	1.09Å	1.10Å
C14	H18	sing	1.09Å	1.10Å
C14	H17	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	123.0°	120.0°
N	C	C1	115.9°	120.0°
C	N	H2	120.0°	120.0°
C	N	H1	120.0°	119.9°
O	C	C1	121.2°	120.0°
C	C1	C2	111.6°	109.5°
C	C1	C15	111.6°	109.8°
C	C1	H	108.5°	109.5°
C1	C2	C3	111.6°	109.7°
C2	C1	C15	108.5°	109.3°
C1	C2	H4	108.9°	109.2°
C1	C2	H3	108.9°	109.6°
C2	C1	H	108.3°	109.5°
C2	C3	C4	110.7°	109.3°
C2	C3	H6	109.2°	109.5°
C2	C3	H5	109.1°	109.5°
C3	C2	H4	108.9°	109.5°
C3	C2	H3	108.9°	109.4°
C3	C4	N1	111.6°	108.8°
C3	C4	H8	108.9°	109.6°
C3	C4	H7	109.0°	109.7°
C4	C3	H6	109.2°	109.5°
C4	C3	H5	109.2°	109.5°
C4	N1	C5	123.5°	120.7°
C4	N1	C15	113.9°	118.7°
N1	C4	H8	108.9°	109.6°
N1	C4	H7	108.9°	109.6°
N1	C5	O1	122.2°	120.0°
N1	C5	N2	116.1°	120.0°
C5	N1	C15	117.6°	120.6°
O1	C5	N2	121.7°	120.0°
C5	N2	C6	121.5°	120.0°
C5	N2	H9	119.3°	120.0°
N2	C6	C7	120.8°	119.8°
N2	C6	C11	118.6°	119.7°
C6	N2	H9	119.2°	120.0°
C6	C7	C8	119.1°	119.4°
C7	C6	C11	120.5°	120.5°
C6	C7	H10	120.5°	120.2°
C7	C8	C9	120.7°	120.1°
C8	C7	H10	120.5°	120.3°
C7	C8	H11	119.6°	119.9°
C8	C9	C10	121.5°	121.2°
C9	C8	H11	119.7°	120.0°
C8	C9	H12	119.2°	119.4°
C9	C10	C11	118.0°	118.8°
C9	C10	C14	119.6°	116.4°
C10	C9	H12	119.2°	119.4°
C10	C11	C6	120.3°	120.0°
C10	C11	S	124.8°	122.3°
C11	C10	C14	122.4°	124.8°
C6	C11	S	115.0°	117.7°
C11	S	C12	102.7°	102.7°
S	C12	C13	110.1°	107.3°
S	C12	H14	109.3°	109.9°
S	C12	H13	109.3°	109.9°
C12	C13	C14	113.8°	109.0°
C12	C13	H16	108.4°	109.6°
C12	C13	H15	108.4°	109.6°
C13	C12	H14	109.3°	109.8°
C13	C12	H13	109.3°	109.9°
C13	C14	C10	113.8°	113.5°
C14	C13	H16	108.4°	109.5°
C14	C13	H15	108.4°	109.6°
C13	C14	H18	108.4°	108.6°
C13	C14	H17	108.4°	108.7°
C10	C14	H18	108.4°	108.7°
C10	C14	H17	108.4°	108.7°
N1	C15	C1	109.2°	108.8°
N1	C15	H19	109.6°	109.6°
N1	C15	H20	109.6°	109.6°
C1	C15	H19	109.5°	109.6°
C1	C15	H20	109.5°	109.7°
C15	C1	H	108.4°	109.3°
H8	C4	H7	109.5°	109.6°
H16	C13	H15	109.5°	109.5°
H19	C15	H20	109.4°	109.6°
H6	C3	H5	109.5°	109.5°
H4	C2	H3	109.5°	109.5°
H2	N	H1	120.0°	120.1°
H14	C12	H13	109.5°	110.0°
H18	C14	H17	109.5°	108.6°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
N	C	O	C1	179.8°	180.0°
N	C	C1	C2	101.4°	180.0°
N	C	C1	C15	137.1°	60.1°
N	C	C1	H	17.7°	59.9°
C	N	H2	H1	180.0°	180.0°
O	C	C1	C2	78.4°	0.0°
O	C	C1	C15	43.1°	119.9°
O	C	C1	H	162.5°	120.1°
O	C	N	H2	0.0°	180.0°
O	C	N	H1	180.0°	0.0°
C	C1	C2	C15	123.4°	120.2°
C	C1	C2	H	119.3°	120.1°
C	C1	C2	C3	179.3°	178.7°
C	C1	C15	N1	177.0°	174.6°
C	C1	C15	H	119.4°	120.2°
C	C1	C15	H19	57.0°	65.7°
C	C1	C15	H20	63.0°	54.8°
C	C1	C2	H4	59.0°	61.4°
C	C1	C2	H3	60.4°	58.5°
C1	C	N	H2	179.8°	0.0°
C1	C	N	H1	0.2°	180.0°
C1	C2	C3	H4	120.3°	119.8°
C1	C2	C3	H3	120.3°	120.2°
C1	C2	C3	C4	52.6°	61.1°
C2	C1	C15	N1	59.7°	54.5°
C2	C1	C15	H	117.3°	119.8°
C2	C1	C15	H19	179.7°	174.3°
C2	C1	C15	H20	60.3°	65.3°
C1	C2	C3	H6	67.5°	178.9°
C1	C2	C3	H5	172.8°	58.9°
C1	C2	H4	H3	119.0°	119.9°
C2	C3	C4	H6	120.2°	120.0°
C2	C3	C4	H5	120.2°	120.0°
C2	C3	C4	N1	50.3°	54.6°
C3	C2	C1	C15	57.3°	61.1°
C2	C3	C4	H8	170.6°	65.2°
C2	C3	C4	H7	70.0°	174.5°
C2	C3	H6	H5	119.4°	120.1°
C3	C2	H4	H3	119.0°	120.0°
C3	C2	C1	H	60.0°	58.5°
C3	C4	N1	H8	120.3°	119.8°
C3	C4	N1	H7	120.4°	119.9°
C3	C4	N1	C5	98.3°	126.4°
C3	C4	N1	C15	55.8°	53.9°
C3	C4	H8	H7	119.0°	120.4°
C4	C3	H6	H5	119.5°	120.1°
C4	C3	C2	H4	173.0°	58.7°
C4	C3	C2	H3	67.7°	178.7°
C4	N1	C5	C15	153.3°	179.7°
C4	N1	C5	O1	172.5°	175.3°
C4	N1	C5	N2	7.2°	4.7°
C4	N1	C15	C1	60.6°	53.9°
N1	C4	H8	H7	119.0°	120.3°
C4	N1	C15	H19	179.4°	173.6°
C4	N1	C15	H20	59.3°	66.1°
N1	C4	C3	H6	69.9°	174.6°
N1	C4	C3	H5	170.5°	65.3°
N1	C5	O1	N2	179.7°	179.9°
N1	C5	N2	C6	177.9°	175.0°
C5	N1	C15	C1	95.1°	126.4°
C5	N1	C4	H8	22.0°	113.8°
C5	N1	C4	H7	141.3°	6.4°
C5	N1	C15	H19	24.9°	6.7°
C5	N1	C15	H20	144.9°	113.6°
N1	C5	N2	H9	2.1°	5.0°
O1	C5	N2	C6	1.8°	4.9°
O1	C5	N1	C15	19.3°	4.4°
O1	C5	N2	H9	178.2°	175.1°
C5	N2	C6	H9	180.0°	180.0°
C5	N2	C6	C7	84.0°	19.4°
C5	N2	C6	C11	92.1°	160.3°
N2	C5	N1	C15	160.5°	175.6°
N2	C6	C7	C11	176.1°	179.7°
N2	C6	C7	C8	175.3°	180.0°
N2	C6	C11	C10	175.0°	179.4°
N2	C6	C11	S	6.9°	1.3°
N2	C6	C7	H10	4.6°	0.1°
C6	C7	C8	H10	180.0°	179.9°
C6	C7	C8	C9	0.2°	0.3°
C7	C6	C11	C10	1.2°	0.3°
C7	C6	C11	S	176.9°	179.0°
C6	C7	C8	H11	179.8°	179.7°
C7	C6	N2	H9	95.9°	160.6°
C7	C8	C9	H11	180.0°	180.0°
C7	C8	C9	C10	0.8°	0.3°
C8	C7	C6	C11	0.7°	0.3°
C7	C8	C9	H12	179.2°	180.0°
C8	C9	C10	H12	180.0°	179.7°
C8	C9	C10	C11	0.3°	0.9°
C8	C9	C10	C14	179.0°	178.7°
C9	C8	C7	H10	179.7°	179.6°
C9	C10	C11	C14	178.7°	179.6°
C9	C10	C11	C6	0.7°	0.9°
C9	C10	C11	S	177.2°	178.3°
C9	C10	C14	C13	157.2°	157.1°
C10	C9	C8	H11	179.2°	179.7°
C9	C10	C14	H18	36.5°	81.9°
C9	C10	C14	H17	82.2°	36.0°
C10	C11	C6	S	178.1°	179.3°
C10	C11	S	C12	11.4°	13.5°
C11	C10	C14	C13	24.2°	23.4°
C11	C10	C14	H18	144.8°	97.6°
C11	C10	C14	H17	96.4°	144.4°
C11	C10	C9	H12	179.7°	179.4°
C6	C11	S	C12	170.6°	167.2°
C6	C11	C10	C14	178.0°	178.6°
C11	C6	C7	H10	179.3°	179.6°
C11	C6	N2	H9	87.9°	19.7°
C11	S	C12	C13	39.6°	46.4°
S	C11	C10	C14	4.1°	2.1°
C11	S	C12	H14	159.8°	73.0°
C11	S	C12	H13	80.5°	165.8°
S	C12	C13	H14	120.1°	119.4°
S	C12	C13	H13	120.1°	119.5°
S	C12	C13	C14	66.4°	72.5°
S	C12	C13	H16	54.3°	47.4°
S	C12	C13	H15	173.0°	167.5°
S	C12	H14	H13	119.7°	121.1°
C12	C13	C14	H16	120.7°	119.9°
C12	C13	C14	H15	120.6°	119.9°
C12	C13	C14	C10	57.9°	60.5°
C12	C13	H16	H15	118.0°	120.2°
C13	C12	H14	H13	119.7°	121.1°
C12	C13	C14	H18	178.5°	60.5°
C12	C13	C14	H17	62.7°	178.4°
C13	C14	C10	H18	120.6°	121.0°
C13	C14	C10	H17	120.6°	121.1°
C14	C13	H16	H15	118.1°	120.3°
C14	C13	C12	H14	173.5°	47.0°
C14	C13	C12	H13	53.7°	168.1°
C13	C14	H18	H17	118.0°	118.0°
C10	C14	C13	H16	62.8°	59.3°
C10	C14	C13	H15	178.5°	179.5°
C10	C14	H18	H17	118.0°	118.0°
C14	C10	C9	H12	0.9°	1.0°
N1	C15	C1	H19	120.0°	119.7°
N1	C15	C1	H20	120.0°	119.8°
C15	N1	C4	H8	176.2°	65.9°
C15	N1	C4	H7	64.5°	173.8°
N1	C15	H19	H20	120.1°	120.3°
N1	C15	C1	H	57.6°	65.2°
C1	C15	H19	H20	120.1°	120.5°
C15	C1	C2	H4	177.6°	58.9°
C15	C1	C2	H3	63.0°	178.7°
H8	C4	C3	H6	50.4°	54.8°
H8	C4	C3	H5	69.2°	174.8°
H7	C4	C3	H6	169.8°	65.5°
H7	C4	C3	H5	50.1°	54.5°
H10	C7	C8	H11	0.3°	0.4°
H11	C8	C9	H12	0.8°	0.0°
H16	C13	C12	H14	65.8°	166.8°
H16	C13	C12	H13	174.4°	72.1°
H16	C13	C14	H18	57.9°	179.7°
H16	C13	C14	H17	176.6°	61.7°
H15	C13	C12	H14	52.9°	73.0°
H15	C13	C12	H13	66.9°	48.1°
H15	C13	C14	H18	60.9°	59.5°
H15	C13	C14	H17	57.9°	58.5°
H19	C15	C1	H	62.4°	54.5°
H20	C15	C1	H	177.6°	174.9°
H6	C3	C2	H4	52.8°	61.3°
H6	C3	C2	H3	172.1°	58.7°
H5	C3	C2	H4	66.8°	178.6°
H5	C3	C2	H3	52.5°	61.4°
H4	C2	C1	H	60.3°	178.5°
H3	C2	C1	H	179.6°	61.6°

Release date:	2025-04-02
Definition date:	2025-03-21
Last modified:	2025-03-28
Release status:	REL
Processing site:	RCSB
Derived from:	7I48