A1IT0

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C4	C3	sing	1.53Å	1.53Å
C4	C5	sing	1.53Å	1.52Å
C3	C2	sing	1.53Å	1.54Å
C5	C6	sing	1.53Å	1.52Å
N1	C2	sing	1.46Å	1.48Å
N1	S1	sing	1.66Å	1.66Å
C2	C8	sing	1.51Å	1.53Å
C2	C7	sing	1.53Å	1.55Å
C8	O3	doub	1.21Å	1.21Å
C8	O4	sing	1.34Å	1.21Å
C1	S1	sing	1.81Å	1.75Å
C6	C7	sing	1.53Å	1.53Å
S1	O1	doub	1.42Å	1.43Å
S1	O2	doub	1.42Å	1.44Å
N1	H1	sing	0.97Å	1.00Å
C4	H2	sing	1.09Å	1.10Å
C4	H3	sing	1.09Å	1.10Å
C5	H4	sing	1.09Å	1.10Å
C5	H5	sing	1.09Å	1.10Å
C6	H6	sing	1.09Å	1.10Å
C6	H7	sing	1.09Å	1.10Å
C7	H8	sing	1.09Å	1.10Å
C7	H9	sing	1.09Å	1.10Å
C1	H10	sing	1.09Å	1.10Å
C1	H11	sing	1.09Å	1.10Å
C1	H12	sing	1.09Å	1.10Å
C3	H13	sing	1.09Å	1.10Å
C3	H14	sing	1.09Å	1.10Å
O4	H15	sing	0.97Å	0.95Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C3	C4	C5	112.6°	109.5°
C4	C3	C2	112.7°	109.5°
C3	C4	H2	108.7°	109.4°
C3	C4	H3	108.7°	109.5°
C4	C3	H13	108.7°	109.5°
C4	C3	H14	108.7°	109.4°
C4	C5	C6	111.4°	109.5°
C5	C4	H2	108.7°	109.4°
C5	C4	H3	108.7°	109.5°
C4	C5	H4	109.0°	109.4°
C4	C5	H5	109.0°	109.5°
C3	C2	N1	107.9°	109.5°
C3	C2	C8	110.7°	109.5°
C3	C2	C7	108.1°	109.4°
C2	C3	H13	108.7°	109.5°
C2	C3	H14	108.6°	109.4°
C5	C6	C7	111.8°	109.4°
C6	C5	H4	109.0°	109.5°
C6	C5	H5	109.0°	109.5°
C5	C6	H6	108.9°	109.5°
C5	C6	H7	108.9°	109.5°
C2	N1	S1	127.7°	120.0°
N1	C2	C8	107.9°	109.5°
N1	C2	C7	113.9°	109.5°
C2	N1	H1	104.7°	120.0°
N1	S1	C1	105.9°	104.4°
N1	S1	O1	106.6°	104.3°
N1	S1	O2	107.1°	104.3°
S1	N1	H1	104.7°	120.0°
C8	C2	C7	108.3°	109.5°
C2	C8	O3	119.8°	120.0°
C2	C8	O4	119.7°	120.0°
C2	C7	C6	114.2°	109.5°
C2	C7	H8	108.3°	109.5°
C2	C7	H9	108.3°	109.4°
O3	C8	O4	120.5°	120.0°
C8	O4	H15	109.5°	117.0°
C1	S1	O1	108.2°	110.6°
C1	S1	O2	108.8°	110.5°
S1	C1	H10	109.5°	109.5°
S1	C1	H11	109.5°	109.5°
S1	C1	H12	109.5°	109.4°
C7	C6	H6	108.9°	109.5°
C7	C6	H7	108.9°	109.5°
C6	C7	H8	108.3°	109.5°
C6	C7	H9	108.3°	109.5°
O1	S1	O2	119.5°	121.0°
H2	C4	H3	109.4°	109.5°
H4	C5	H5	109.5°	109.4°
H6	C6	H7	109.5°	109.4°
H8	C7	H9	109.4°	109.5°
H10	C1	H11	109.4°	109.5°
H10	C1	H12	109.5°	109.5°
H11	C1	H12	109.5°	109.5°
H13	C3	H14	109.5°	109.4°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
C3	C4	C5	H2	120.5°	119.9°
C3	C4	C5	H3	120.5°	120.1°
C4	C3	C2	H13	120.5°	120.1°
C4	C3	C2	H14	120.5°	120.0°
C3	C4	C5	C6	25.7°	60.0°
C4	C3	C2	N1	60.9°	60.0°
C4	C3	C2	C8	178.8°	180.0°
C4	C3	C2	C7	62.7°	60.0°
C3	C4	H2	H3	118.6°	120.0°
C3	C4	C5	H4	146.0°	60.1°
C3	C4	C5	H5	94.6°	180.0°
C4	C3	H13	H14	118.5°	120.0°
C5	C4	C3	C2	35.6°	59.9°
C4	C5	C6	H4	120.3°	120.0°
C4	C5	C6	H5	120.3°	120.0°
C4	C5	C6	C7	61.4°	60.0°
C5	C4	H2	H3	118.6°	120.1°
C4	C5	H4	H5	119.1°	119.9°
C4	C5	C6	H6	59.0°	180.0°
C4	C5	C6	H7	178.3°	60.0°
C5	C4	C3	H13	156.1°	180.0°
C5	C4	C3	H14	84.9°	60.0°
C3	C2	N1	C8	119.7°	120.0°
C3	C2	N1	C7	120.0°	120.0°
C3	C2	N1	S1	156.8°	35.5°
C3	C2	C8	C7	118.4°	120.0°
C3	C2	C8	O3	118.1°	83.7°
C3	C2	C8	O4	62.2°	96.3°
C3	C2	C7	C6	26.5°	60.0°
C3	C2	N1	H1	34.4°	144.2°
C2	C3	C4	H2	156.1°	60.0°
C2	C3	C4	H3	84.9°	180.0°
C3	C2	C7	H8	147.2°	60.1°
C3	C2	C7	H9	94.2°	180.0°
C2	C3	H13	H14	118.5°	120.0°
C5	C6	C7	C2	32.7°	60.0°
C5	C6	C7	H6	120.4°	120.0°
C5	C6	C7	H7	120.3°	120.0°
C6	C5	C4	H2	94.8°	59.9°
C6	C5	C4	H3	146.2°	180.0°
C6	C5	H4	H5	119.1°	120.0°
C5	C6	H6	H7	118.9°	120.1°
C5	C6	C7	H8	88.0°	60.0°
C5	C6	C7	H9	153.4°	180.0°
C2	N1	S1	H1	122.4°	179.7°
N1	C2	C8	C7	123.7°	120.0°
N1	C2	C8	O3	0.2°	156.3°
N1	C2	C8	O4	180.0°	23.7°
C2	N1	S1	C1	163.1°	63.7°
N1	C2	C7	C6	93.4°	60.0°
C2	N1	S1	O1	81.7°	179.8°
C2	N1	S1	O2	47.2°	52.4°
N1	C2	C7	H8	27.3°	180.0°
N1	C2	C7	H9	145.9°	60.0°
N1	C2	C3	H13	59.6°	60.1°
N1	C2	C3	H14	178.6°	180.0°
S1	N1	C2	C8	83.5°	84.6°
S1	N1	C2	C7	36.7°	155.4°
N1	S1	C1	O1	114.0°	111.6°
N1	S1	C1	O2	114.8°	111.6°
N1	S1	O1	O2	121.3°	116.8°
N1	S1	C1	H10	180.0°	54.4°
N1	S1	C1	H11	60.0°	174.4°
N1	S1	C1	H12	60.0°	65.6°
C2	C8	O3	O4	179.8°	180.0°
C8	C2	C7	C6	146.6°	180.0°
C8	C2	N1	H1	154.1°	95.7°
C8	C2	C7	H8	92.7°	59.9°
C8	C2	C7	H9	25.8°	60.0°
C8	C2	C3	H13	58.3°	60.0°
C8	C2	C3	H14	60.8°	60.0°
C2	C8	O4	H15	179.7°	174.9°
C7	C2	C8	O3	123.5°	36.3°
C7	C2	C8	O4	56.3°	143.7°
C2	C7	C6	H8	120.7°	120.1°
C2	C7	C6	H9	120.7°	119.9°
C7	C2	N1	H1	85.6°	24.3°
C2	C7	C6	H6	87.7°	179.9°
C2	C7	C6	H7	153.0°	60.0°
C2	C7	H8	H9	117.8°	120.0°
C7	C2	C3	H13	176.8°	180.0°
C7	C2	C3	H14	57.8°	60.0°
O3	C8	O4	H15	0.0°	5.1°
C1	S1	O1	O2	125.1°	131.5°
C1	S1	N1	H1	74.5°	116.6°
S1	C1	H10	H11	120.0°	120.0°
S1	C1	H10	H12	120.0°	120.0°
S1	C1	H11	H12	120.0°	119.9°
C7	C6	C5	H4	178.3°	60.0°
C7	C6	C5	H5	58.9°	180.0°
C7	C6	H6	H7	118.9°	120.0°
C6	C7	H8	H9	117.8°	120.0°
O1	S1	N1	H1	40.7°	0.5°
O1	S1	C1	H10	66.0°	57.2°
O1	S1	C1	H11	54.0°	62.8°
O1	S1	C1	H12	174.0°	177.2°
O2	S1	N1	H1	169.6°	127.3°
O2	S1	C1	H10	65.2°	166.1°
O2	S1	C1	H11	174.8°	73.9°
O2	S1	C1	H12	54.8°	46.0°
H2	C4	C5	H4	25.5°	180.0°
H2	C4	C5	H5	144.9°	60.1°
H2	C4	C3	H13	83.4°	60.1°
H2	C4	C3	H14	35.6°	180.0°
H3	C4	C5	H4	93.6°	60.0°
H3	C4	C5	H5	25.9°	60.0°
H3	C4	C3	H13	35.6°	59.9°
H3	C4	C3	H14	154.7°	60.0°
H4	C5	C6	H6	61.3°	60.0°
H4	C5	C6	H7	58.0°	180.0°
H5	C5	C6	H6	179.3°	60.0°
H5	C5	C6	H7	61.4°	60.0°
H6	C6	C7	H8	151.6°	60.0°
H6	C6	C7	H9	33.0°	60.0°
H7	C6	C7	H8	32.3°	179.9°
H7	C6	C7	H9	86.3°	59.9°
H10	C1	H11	H12	120.0°	120.0°

Release date:	2025-11-19
Definition date:	2024-11-12
Last modified:	2025-11-14
Release status:	REL
Processing site:	PDBE
Derived from:	9HCW