A1B23

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C	S	sing	1.81Å	1.78Å
S	C1	sing	1.76Å	1.77Å
C1	C2	doub	1.39Å	1.37Å	Aromatic
C2	C3	sing	1.38Å	1.39Å	Aromatic
C3	C4	doub	1.38Å	1.35Å	Aromatic
C4	C5	sing	1.38Å	1.38Å	Aromatic
C5	C6	doub	1.38Å	1.39Å	Aromatic
C1	C6	sing	1.39Å	1.39Å	Aromatic
C6	C7	sing	1.51Å	1.50Å
C7	C8	sing	1.51Å	1.51Å
O	C8	doub	1.21Å	1.22Å
C8	N	sing	1.35Å	1.35Å
N	C9	sing	1.47Å	1.47Å
C9	C10	sing	1.53Å	1.50Å
C10	N1	sing	1.46Å	1.43Å
N1	C11	sing	1.33Å	1.31Å
C11	O1	doub	1.21Å	1.22Å
C12	C11	sing	1.50Å	1.50Å
N	C12	sing	1.47Å	1.46Å
N1	H13	sing	0.97Å	1.00Å
C4	H5	sing	1.08Å	1.08Å
C5	H6	sing	1.08Å	1.08Å
C7	H7	sing	1.09Å	1.10Å
C7	H8	sing	1.09Å	1.10Å
C10	H12	sing	1.09Å	1.10Å
C10	H11	sing	1.09Å	1.10Å
C9	H9	sing	1.09Å	1.10Å
C9	H10	sing	1.09Å	1.10Å
C12	H15	sing	1.09Å	1.10Å
C12	H14	sing	1.09Å	1.10Å
C	H1	sing	1.09Å	1.10Å
C	H	sing	1.09Å	1.10Å
C	H2	sing	1.09Å	1.10Å
C3	H4	sing	1.08Å	1.08Å
C2	H3	sing	1.08Å	1.08Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C	S	C1	103.7°	103.0°
S	C	H1	109.5°	109.5°
S	C	H	109.5°	109.5°
S	C	H2	109.5°	109.5°
S	C1	C2	121.4°	120.1°
S	C1	C6	119.6°	120.0°
C1	C2	C3	121.5°	119.9°
C2	C1	C6	119.0°	119.9°
C1	C2	H3	119.3°	120.1°
C2	C3	C4	119.9°	120.1°
C2	C3	H4	120.1°	120.0°
C3	C2	H3	119.2°	120.0°
C3	C4	C5	119.6°	120.2°
C3	C4	H5	120.2°	119.9°
C4	C3	H4	120.0°	120.0°
C4	C5	C6	121.5°	120.1°
C5	C4	H5	120.2°	119.9°
C4	C5	H6	119.3°	119.9°
C5	C6	C1	118.5°	119.9°
C5	C6	C7	119.2°	120.1°
C6	C5	H6	119.3°	120.0°
C1	C6	C7	122.2°	120.1°
C6	C7	C8	106.8°	109.4°
C6	C7	H7	110.1°	109.5°
C6	C7	H8	110.1°	109.4°
C7	C8	O	121.7°	120.1°
C7	C8	N	114.9°	120.0°
C8	C7	H7	110.1°	109.5°
C8	C7	H8	110.2°	109.5°
O	C8	N	123.3°	120.0°
C8	N	C9	120.9°	121.3°
C8	N	C12	120.7°	121.2°
N	C9	C10	111.8°	108.2°
C9	N	C12	118.1°	117.5°
N	C9	H9	108.9°	109.7°
N	C9	H10	108.9°	109.8°
C9	C10	N1	108.2°	110.8°
C9	C10	H12	109.8°	109.2°
C9	C10	H11	109.8°	109.1°
C10	C9	H9	108.9°	109.7°
C10	C9	H10	108.9°	109.7°
C10	N1	C11	125.0°	124.6°
C10	N1	H13	117.5°	117.7°
N1	C10	H12	109.8°	109.2°
N1	C10	H11	109.8°	109.3°
N1	C11	O1	121.8°	118.5°
N1	C11	C12	117.4°	123.1°
C11	N1	H13	117.5°	117.8°
O1	C11	C12	120.7°	118.5°
C11	C12	N	115.3°	108.9°
C11	C12	H15	108.0°	109.6°
C11	C12	H14	108.0°	109.6°
N	C12	H15	108.0°	109.1°
N	C12	H14	108.0°	110.0°
H7	C7	H8	109.5°	109.5°
H12	C10	H11	109.5°	109.2°
H9	C9	H10	109.5°	109.7°
H15	C12	H14	109.5°	109.6°
H1	C	H	109.4°	109.4°
H1	C	H2	109.5°	109.5°
H	C	H2	109.5°	109.4°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
C	S	C1	C2	0.9°	0.0°
C	S	C1	C6	176.9°	179.8°
S	C	H1	H	120.0°	120.0°
S	C	H1	H2	120.0°	120.1°
S	C	H	H2	120.0°	120.0°
S	C1	C2	C6	177.8°	179.7°
S	C1	C2	C3	177.4°	180.0°
S	C1	C6	C5	178.0°	179.7°
S	C1	C6	C7	2.0°	0.3°
C1	S	C	H1	180.0°	60.0°
C1	S	C	H	60.0°	60.0°
C1	S	C	H2	60.0°	180.0°
S	C1	C2	H3	2.6°	0.2°
C1	C2	C3	H3	180.0°	179.8°
C1	C2	C3	C4	0.5°	0.5°
C2	C1	C6	C5	0.1°	0.0°
C2	C1	C6	C7	175.9°	180.0°
C1	C2	C3	H4	179.5°	180.0°
C2	C3	C4	H4	180.0°	179.4°
C2	C3	C4	C5	0.1°	0.6°
C3	C2	C1	C6	0.4°	0.2°
C2	C3	C4	H5	179.9°	179.8°
C3	C4	C5	H5	180.0°	179.7°
C3	C4	C5	C6	0.4°	0.3°
C3	C4	C5	H6	179.6°	179.7°
C4	C3	C2	H3	179.5°	179.7°
C4	C5	C6	H6	180.0°	179.9°
C4	C5	C6	C1	0.5°	0.0°
C4	C5	C6	C7	175.6°	180.0°
C5	C4	C3	H4	179.9°	180.0°
C5	C6	C1	C7	176.0°	180.0°
C5	C6	C7	C8	23.1°	95.0°
C6	C5	C4	H5	179.6°	180.0°
C5	C6	C7	H7	96.5°	25.0°
C5	C6	C7	H8	142.7°	145.0°
C1	C6	C7	C8	152.8°	85.0°
C1	C6	C5	H6	179.5°	180.0°
C1	C6	C7	H7	87.6°	155.0°
C1	C6	C7	H8	33.2°	35.0°
C6	C1	C2	H3	179.6°	180.0°
C6	C7	C8	H7	119.6°	120.0°
C6	C7	C8	H8	119.6°	120.0°
C6	C7	C8	O	91.7°	0.0°
C6	C7	C8	N	85.8°	180.0°
C7	C6	C5	H6	4.4°	0.0°
C6	C7	H7	H8	121.2°	120.0°
C7	C8	O	N	177.3°	180.0°
C7	C8	N	C9	176.2°	180.0°
C7	C8	N	C12	9.3°	0.3°
C8	C7	H7	H8	121.2°	120.1°
O	C8	N	C9	1.3°	0.0°
O	C8	N	C12	173.2°	179.8°
O	C8	C7	H7	27.8°	120.0°
O	C8	C7	H8	148.7°	119.9°
C8	N	C9	C12	174.6°	179.8°
C8	N	C9	C10	141.2°	118.5°
C8	N	C12	C11	160.8°	137.4°
N	C8	C7	H7	154.7°	60.1°
N	C8	C7	H8	33.8°	60.0°
C8	N	C9	H9	20.9°	1.2°
C8	N	C9	H10	98.5°	121.8°
C8	N	C12	H15	39.9°	102.9°
C8	N	C12	H14	78.4°	17.3°
N	C9	C10	H9	120.3°	119.7°
N	C9	C10	H10	120.3°	119.7°
N	C9	C10	N1	50.7°	46.7°
C9	N	C12	C11	24.6°	42.3°
N	C9	C10	H12	69.1°	73.6°
N	C9	C10	H11	170.5°	167.0°
N	C9	H9	H10	119.0°	120.7°
C9	N	C12	H15	145.4°	77.3°
C9	N	C12	H14	96.3°	162.5°
C9	C10	N1	H12	119.8°	120.3°
C9	C10	N1	H11	119.8°	120.2°
C9	C10	N1	C11	46.5°	21.9°
C10	C9	N	C12	44.2°	61.3°
C9	C10	N1	H13	133.5°	157.8°
C9	C10	H12	H11	120.6°	119.3°
C10	C9	H9	H10	118.9°	120.6°
C10	N1	C11	H13	180.0°	179.7°
C10	N1	C11	O1	148.4°	176.0°
C10	N1	C11	C12	28.2°	4.0°
N1	C10	H12	H11	120.6°	119.5°
N1	C10	C9	H9	171.0°	166.4°
N1	C10	C9	H10	69.6°	73.0°
N1	C11	O1	C12	176.6°	180.0°
N1	C11	C12	N	14.5°	12.2°
C11	N1	C10	H12	73.3°	98.4°
C11	N1	C10	H11	166.3°	142.1°
N1	C11	C12	H15	135.4°	107.1°
N1	C11	C12	H14	106.3°	132.6°
O1	C11	C12	N	162.2°	167.8°
O1	C11	N1	H13	31.5°	4.4°
O1	C11	C12	H15	41.3°	72.9°
O1	C11	C12	H14	77.0°	47.4°
C11	C12	N	H15	120.9°	119.6°
C11	C12	N	H14	120.8°	120.2°
C12	C11	N1	H13	151.8°	175.6°
C11	C12	H15	H14	117.3°	120.3°
C12	N	C9	H9	164.5°	179.0°
C12	N	C9	H10	76.2°	58.4°
N	C12	H15	H14	117.4°	120.5°
H13	N1	C10	H12	106.7°	81.9°
H13	N1	C10	H11	13.7°	37.5°
H5	C4	C5	H6	0.4°	0.1°
H5	C4	C3	H4	0.1°	0.3°
H12	C10	C9	H9	51.2°	46.0°
H12	C10	C9	H10	170.5°	166.7°
H11	C10	C9	H9	69.2°	73.3°
H11	C10	C9	H10	50.1°	47.3°
H1	C	H	H2	120.0°	120.0°
H4	C3	C2	H3	0.6°	0.2°

Release date:	2025-04-02
Definition date:	2025-03-21
Last modified:	2025-03-28
Release status:	REL
Processing site:	RCSB
Derived from:	7I4N