A1BO2

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
N	C	trip	1.14Å	1.15Å
C	C1	sing	1.43Å	1.43Å
C1	S	sing	1.76Å	1.69Å	Aromatic
S	C2	sing	1.71Å	1.69Å	Aromatic
C2	C3	doub	1.34Å	1.35Å	Aromatic
C3	C4	sing	1.38Å	1.43Å	Aromatic
C1	C4	doub	1.37Å	1.35Å	Aromatic
C4	C5	sing	1.51Å	1.51Å
C5	C6	sing	1.51Å	1.51Å
O	C6	doub	1.21Å	1.22Å
C6	N1	sing	1.35Å	1.35Å
N1	C7	sing	1.47Å	1.47Å
C7	C8	sing	1.53Å	1.52Å
C8	C9	sing	1.53Å	1.53Å
C9	C10	sing	1.53Å	1.54Å
C10	C11	sing	1.51Å	1.52Å
N2	C11	sing	1.35Å	1.32Å
C11	O1	doub	1.21Å	1.24Å
C12	C10	sing	1.53Å	1.53Å
N1	C12	sing	1.47Å	1.47Å
C5	H4	sing	1.09Å	1.10Å
C5	H3	sing	1.09Å	1.10Å
C7	H6	sing	1.09Å	1.10Å
C7	H5	sing	1.09Å	1.10Å
C8	H7	sing	1.09Å	1.10Å
C8	H8	sing	1.09Å	1.10Å
C10	H	sing	1.09Å	1.10Å
N2	H12	sing	0.97Å	1.00Å
N2	H11	sing	0.97Å	1.00Å
C9	H9	sing	1.09Å	1.10Å
C9	H10	sing	1.09Å	1.10Å
C12	H13	sing	1.09Å	1.10Å
C12	H14	sing	1.09Å	1.10Å
C3	H2	sing	1.08Å	1.08Å
C2	H1	sing	1.08Å	1.08Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
N	C	C1	177.7°	179.9°
C	C1	S	120.8°	125.4°
C	C1	C4	126.6°	125.5°
C1	S	C2	91.8°	91.6°
S	C1	C4	112.6°	109.1°
S	C2	C3	111.9°	111.0°
S	C2	H1	124.1°	124.5°
C2	C3	C4	112.7°	115.1°
C2	C3	H2	123.7°	122.5°
C3	C2	H1	124.1°	124.5°
C3	C4	C1	111.0°	113.3°
C3	C4	C5	124.4°	123.4°
C4	C3	H2	123.6°	122.4°
C1	C4	C5	124.5°	123.3°
C4	C5	C6	107.0°	109.5°
C4	C5	H4	110.1°	109.4°
C4	C5	H3	110.1°	109.5°
C5	C6	O	121.3°	120.0°
C5	C6	N1	116.5°	120.0°
C6	C5	H4	110.1°	109.4°
C6	C5	H3	110.1°	109.5°
O	C6	N1	122.2°	120.0°
C6	N1	C7	126.0°	120.7°
C6	N1	C12	119.7°	120.6°
N1	C7	C8	111.3°	108.8°
C7	N1	C12	114.3°	118.7°
N1	C7	H6	109.0°	109.6°
N1	C7	H5	109.0°	109.6°
C7	C8	C9	111.5°	109.3°
C8	C7	H6	109.0°	109.6°
C8	C7	H5	109.0°	109.6°
C7	C8	H7	109.0°	109.5°
C7	C8	H8	108.9°	109.5°
C8	C9	C10	111.5°	109.5°
C9	C8	H7	109.0°	109.5°
C9	C8	H8	109.0°	109.5°
C8	C9	H9	109.0°	109.5°
C8	C9	H10	109.0°	109.5°
C9	C10	C11	111.9°	109.5°
C9	C10	C12	107.3°	109.3°
C9	C10	H	109.3°	109.5°
C10	C9	H9	109.0°	109.5°
C10	C9	H10	109.0°	109.4°
C10	C11	N2	115.7°	120.0°
C10	C11	O1	121.2°	120.0°
C11	C10	C12	109.4°	109.5°
C11	C10	H	109.5°	109.5°
N2	C11	O1	123.1°	120.0°
C11	N2	H12	120.0°	120.0°
C11	N2	H11	120.0°	120.0°
C10	C12	N1	109.2°	108.8°
C12	C10	H	109.4°	109.5°
C10	C12	H13	109.5°	109.6°
C10	C12	H14	109.5°	109.6°
N1	C12	H13	109.5°	109.6°
N1	C12	H14	109.5°	109.6°
H4	C5	H3	109.4°	109.5°
H6	C7	H5	109.5°	109.7°
H7	C8	H8	109.5°	109.6°
H12	N2	H11	120.0°	120.0°
H9	C9	H10	109.4°	109.5°
H13	C12	H14	109.5°	109.7°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
N	C	C1	S	179.8°	169.1°
N	C	C1	C4	1.1°	10.9°
C	C1	S	C4	178.8°	180.0°
C	C1	S	C2	178.0°	179.8°
C	C1	C4	C3	177.8°	179.7°
C	C1	C4	C5	3.9°	0.0°
C1	S	C2	C3	0.5°	0.0°
S	C1	C4	C3	0.9°	0.3°
S	C1	C4	C5	177.4°	180.0°
C1	S	C2	H1	179.5°	179.9°
S	C2	C3	H1	180.0°	179.9°
S	C2	C3	C4	0.1°	0.1°
C2	S	C1	C4	0.8°	0.2°
S	C2	C3	H2	179.9°	179.9°
C2	C3	C4	H2	180.0°	180.0°
C2	C3	C4	C1	0.5°	0.3°
C2	C3	C4	C5	177.7°	180.0°
C3	C4	C1	C5	178.3°	179.7°
C3	C4	C5	C6	55.4°	95.3°
C3	C4	C5	H4	175.0°	24.6°
C3	C4	C5	H3	64.3°	144.7°
C4	C3	C2	H1	179.9°	180.0°
C1	C4	C5	C6	122.7°	85.0°
C1	C4	C5	H4	3.0°	155.0°
C1	C4	C5	H3	117.7°	35.0°
C1	C4	C3	H2	179.5°	179.7°
C4	C5	C6	H4	119.6°	119.9°
C4	C5	C6	H3	119.6°	120.1°
C4	C5	C6	O	52.8°	0.0°
C4	C5	C6	N1	127.0°	180.0°
C4	C5	H4	H3	121.1°	120.0°
C5	C4	C3	H2	2.3°	0.0°
C5	C6	O	N1	179.9°	180.0°
C5	C6	N1	C7	7.9°	0.0°
C5	C6	N1	C12	172.3°	179.7°
C6	C5	H4	H3	121.2°	120.0°
O	C6	N1	C7	172.2°	180.0°
O	C6	N1	C12	7.5°	0.3°
O	C6	C5	H4	66.8°	120.0°
O	C6	C5	H3	172.5°	120.0°
C6	N1	C7	C12	179.7°	179.7°
C6	N1	C7	C8	126.1°	126.1°
C6	N1	C12	C10	118.9°	126.1°
N1	C6	C5	H4	113.3°	60.1°
N1	C6	C5	H3	7.4°	59.9°
C6	N1	C7	H6	113.7°	114.1°
C6	N1	C7	H5	5.7°	6.3°
C6	N1	C12	H13	121.2°	6.3°
C6	N1	C12	H14	1.1°	114.1°
N1	C7	C8	H6	120.3°	119.8°
N1	C7	C8	H5	120.3°	119.8°
N1	C7	C8	C9	48.5°	54.7°
C7	N1	C12	C10	61.4°	53.6°
N1	C7	H6	H5	119.1°	120.3°
N1	C7	C8	H7	168.8°	174.6°
N1	C7	C8	H8	71.8°	65.3°
C7	N1	C12	H13	58.6°	173.4°
C7	N1	C12	H14	178.7°	66.2°
C7	C8	C9	H7	120.3°	119.9°
C7	C8	C9	H8	120.3°	119.9°
C7	C8	C9	C10	52.6°	61.4°
C8	C7	N1	C12	54.2°	53.6°
C8	C7	H6	H5	119.2°	120.3°
C7	C8	H7	H8	119.1°	120.1°
C7	C8	C9	H9	67.7°	58.7°
C7	C8	C9	H10	173.0°	178.6°
C8	C9	C10	H9	120.3°	120.0°
C8	C9	C10	H10	120.3°	120.0°
C8	C9	C10	C11	178.4°	178.7°
C8	C9	C10	C12	58.4°	61.4°
C9	C8	C7	H6	71.8°	65.1°
C9	C8	C7	H5	168.8°	174.5°
C9	C8	H7	H8	119.1°	120.1°
C8	C9	C10	H	60.2°	58.6°
C8	C9	H9	H10	119.1°	120.0°
C9	C10	C11	C12	118.8°	119.8°
C9	C10	C11	H	121.3°	120.1°
C9	C10	C11	N2	119.9°	179.9°
C9	C10	C11	O1	61.9°	0.1°
C9	C10	C12	H	118.5°	120.0°
C9	C10	C12	N1	61.3°	54.7°
C10	C9	C8	H7	172.9°	178.7°
C10	C9	C8	H8	67.6°	58.5°
C10	C9	H9	H10	119.1°	120.0°
C9	C10	C12	H13	58.6°	174.4°
C9	C10	C12	H14	178.7°	65.1°
C10	C11	N2	O1	178.2°	180.0°
C11	C10	C12	H	120.0°	120.1°
C11	C10	C12	N1	177.1°	174.6°
C10	C11	N2	H12	178.1°	0.0°
C10	C11	N2	H11	1.8°	180.0°
C11	C10	C9	H9	58.0°	61.3°
C11	C10	C9	H10	61.3°	58.7°
C11	C10	C12	H13	62.9°	65.6°
C11	C10	C12	H14	57.1°	54.8°
N2	C11	C10	C12	121.3°	60.1°
N2	C11	C10	H	1.4°	60.0°
C11	N2	H12	H11	180.0°	179.9°
O1	C11	C10	C12	56.9°	119.9°
O1	C11	C10	H	176.8°	120.0°
O1	C11	N2	H12	0.0°	179.9°
O1	C11	N2	H11	180.0°	0.0°
C10	C12	N1	H13	119.9°	119.8°
C10	C12	N1	H14	120.0°	119.8°
C12	C10	C9	H9	62.0°	58.6°
C12	C10	C9	H10	178.7°	178.6°
C10	C12	H13	H14	120.1°	120.4°
C12	N1	C7	H6	66.1°	66.2°
C12	N1	C7	H5	174.5°	173.4°
N1	C12	C10	H	57.1°	65.3°
N1	C12	H13	H14	120.1°	120.3°
H6	C7	C8	H7	48.5°	54.8°
H6	C7	C8	H8	167.9°	174.9°
H5	C7	C8	H7	70.9°	65.6°
H5	C7	C8	H8	48.5°	54.5°
H7	C8	C9	H9	52.6°	61.3°
H7	C8	C9	H10	66.7°	58.7°
H8	C8	C9	H9	172.0°	178.6°
H8	C8	C9	H10	52.7°	61.5°
H	C10	C9	H9	179.5°	178.6°
H	C10	C9	H10	60.1°	61.4°
H	C10	C12	H13	177.1°	54.5°
H	C10	C12	H14	62.8°	174.9°
H2	C3	C2	H1	0.1°	0.0°

Release date:	2025-02-26
Definition date:	2025-01-10
Last modified:	2025-02-21
Release status:	REL
Processing site:	RCSB
Derived from:	7HV9