X2R

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
S	C2	sing	1.81Å	1.81Å
C2	C1	sing	1.53Å	1.52Å
O5	C12	doub	1.21Å	1.31Å
O1	S1	doub	1.42Å	1.48Å
N	C1	sing	1.47Å	1.45Å
N	C	sing	1.35Å	1.34Å
C1	C3	sing	1.51Å	1.53Å
C8	C	sing	1.51Å	1.51Å
C8	C9	sing	1.53Å	1.52Å
O4	C3	doub	1.21Å	1.23Å
C10	C9	sing	1.53Å	1.52Å
C10	C11	sing	1.53Å	1.53Å
O2	S1	doub	1.42Å	1.42Å
C12	C11	sing	1.51Å	1.52Å
C12	O6	sing	1.34Å	1.21Å
C3	N1	sing	1.35Å	1.34Å
C	O	doub	1.21Å	1.23Å
S1	O3	sing	1.52Å	1.42Å
S1	C4	sing	1.81Å	1.77Å
C11	N2	sing	1.47Å	1.47Å
N1	C4	sing	1.46Å	1.47Å
C4	C5	sing	1.53Å	1.56Å
C5	C6	sing	1.53Å	1.52Å
C5	C7	sing	1.53Å	1.52Å
C8	H1	sing	1.09Å	1.10Å
C8	H2	sing	1.09Å	1.10Å
C5	H3	sing	1.09Å	1.10Å
C4	H4	sing	1.09Å	1.10Å
C2	H5	sing	1.09Å	1.10Å
C2	H6	sing	1.09Å	1.10Å
C1	H7	sing	1.09Å	1.10Å
C6	H8	sing	1.09Å	1.10Å
C6	H9	sing	1.09Å	1.10Å
C6	H10	sing	1.09Å	1.10Å
C10	H11	sing	1.09Å	1.10Å
C10	H12	sing	1.09Å	1.10Å
N	H13	sing	0.97Å	1.00Å
C11	H14	sing	1.09Å	1.10Å
C7	H15	sing	1.09Å	1.10Å
C7	H16	sing	1.09Å	1.10Å
C7	H17	sing	1.09Å	1.10Å
C9	H18	sing	1.09Å	1.10Å
C9	H19	sing	1.09Å	1.10Å
N1	H20	sing	0.97Å	1.00Å
N2	H21	sing	1.01Å	1.00Å
N2	H22	sing	1.01Å	1.00Å
O6	H24	sing	0.97Å	0.95Å
S	H25	sing	1.34Å	1.30Å
O3	H23	sing	0.97Å	0.95Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
S	C2	C1	114.0°	109.5°
S	C2	H5	108.3°	109.5°
S	C2	H6	108.3°	109.5°
C2	S	H25	102.0°	103.0°
C2	C1	N	110.9°	109.5°
C2	C1	C3	109.9°	109.5°
C1	C2	H5	108.3°	109.4°
C1	C2	H6	108.3°	109.4°
C2	C1	H7	108.0°	109.5°
O5	C12	C11	113.0°	120.0°
O5	C12	O6	124.3°	120.0°
O1	S1	O2	109.5°	121.0°
O1	S1	O3	109.1°	104.3°
O1	S1	C4	102.2°	110.5°
C1	N	C	122.2°	120.0°
N	C1	C3	111.0°	109.4°
N	C1	H7	108.9°	109.4°
C1	N	H13	118.9°	120.0°
N	C	C8	115.6°	120.0°
N	C	O	122.7°	120.0°
C	N	H13	118.9°	120.0°
C1	C3	O4	120.4°	120.0°
C1	C3	N1	116.5°	120.0°
C3	C1	H7	108.0°	109.5°
C	C8	C9	112.6°	109.4°
C8	C	O	121.7°	120.1°
C	C8	H1	108.7°	109.5°
C	C8	H2	108.7°	109.5°
C8	C9	C10	112.4°	109.5°
C9	C8	H1	108.7°	109.4°
C9	C8	H2	108.6°	109.5°
C8	C9	H18	108.7°	109.5°
C8	C9	H19	108.8°	109.5°
O4	C3	N1	123.2°	120.0°
C9	C10	C11	111.1°	109.5°
C9	C10	H11	109.1°	109.5°
C9	C10	H12	109.1°	109.4°
C10	C9	H18	108.7°	109.4°
C10	C9	H19	108.7°	109.5°
C10	C11	C12	109.9°	109.5°
C10	C11	N2	109.7°	109.4°
C11	C10	H11	109.1°	109.5°
C11	C10	H12	109.0°	109.5°
C10	C11	H14	108.3°	109.5°
O2	S1	O3	118.6°	104.3°
O2	S1	C4	107.8°	110.5°
C11	C12	O6	122.8°	120.0°
C12	C11	N2	111.3°	109.5°
C12	C11	H14	108.5°	109.5°
C12	O6	H24	109.5°	117.0°
C3	N1	C4	120.6°	120.0°
C3	N1	H20	119.7°	119.9°
O3	S1	C4	108.5°	104.5°
S1	O3	H23	109.5°	114.0°
S1	C4	N1	106.9°	109.5°
S1	C4	C5	116.3°	109.5°
S1	C4	H4	105.4°	109.4°
N2	C11	H14	109.1°	109.5°
C11	N2	H21	109.5°	111.0°
C11	N2	H22	109.5°	111.0°
N1	C4	C5	111.7°	109.5°
N1	C4	H4	108.6°	109.5°
C4	N1	H20	119.7°	120.0°
C4	C5	C6	111.4°	109.5°
C4	C5	C7	111.8°	109.4°
C4	C5	H3	107.4°	109.4°
C5	C4	H4	107.6°	109.5°
C6	C5	C7	110.4°	109.5°
C6	C5	H3	107.8°	109.5°
C5	C6	H8	109.5°	109.5°
C5	C6	H9	109.4°	109.4°
C5	C6	H10	109.5°	109.5°
C7	C5	H3	107.8°	109.5°
C5	C7	H15	109.5°	109.5°
C5	C7	H16	109.4°	109.5°
C5	C7	H17	109.5°	109.4°
H1	C8	H2	109.5°	109.5°
H5	C2	H6	109.5°	109.5°
H8	C6	H9	109.5°	109.5°
H8	C6	H10	109.5°	109.5°
H9	C6	H10	109.5°	109.4°
H11	C10	H12	109.5°	109.4°
H15	C7	H16	109.5°	109.5°
H15	C7	H17	109.5°	109.5°
H16	C7	H17	109.5°	109.5°
H18	C9	H19	109.5°	109.4°
H21	N2	H22	109.5°	111.0°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
S	C2	C1	H5	120.7°	120.0°
S	C2	C1	H6	120.6°	120.0°
S	C2	C1	N	48.2°	60.0°
S	C2	C1	C3	74.9°	180.0°
S	C2	H5	H6	118.0°	120.1°
S	C2	C1	H7	167.5°	60.0°
C2	C1	N	C3	122.5°	120.0°
C2	C1	N	H7	118.8°	120.0°
C2	C1	N	C	160.9°	85.0°
C2	C1	C3	H7	117.6°	120.0°
C2	C1	C3	O4	99.0°	120.0°
C2	C1	C3	N1	81.0°	60.0°
C1	C2	H5	H6	117.9°	120.0°
C2	C1	N	H13	19.2°	95.0°
C1	C2	S	H25	180.0°	180.0°
O5	C12	C11	C10	64.0°	99.9°
O5	C12	C11	O6	179.6°	180.0°
O5	C12	C11	N2	174.3°	20.0°
O5	C12	C11	H14	54.3°	140.0°
O5	C12	O6	H24	0.0°	0.0°
O1	S1	O2	O3	126.0°	116.8°
O1	S1	O2	C4	110.4°	131.4°
O1	S1	O3	C4	110.5°	116.1°
O1	S1	C4	N1	35.2°	74.0°
O1	S1	C4	C5	160.7°	46.1°
O1	S1	C4	H4	80.3°	166.1°
O1	S1	O3	H23	0.0°	64.0°
C1	N	C	H13	180.0°	180.0°
N	C1	C3	H7	119.3°	120.0°
C1	N	C	C8	179.1°	180.0°
N	C1	C3	O4	24.1°	0.0°
N	C1	C3	N1	155.9°	180.0°
C1	N	C	O	0.8°	0.1°
N	C1	C2	H5	72.5°	60.0°
N	C1	C2	H6	168.8°	180.0°
C	N	C1	C3	76.6°	155.0°
N	C	C8	O	179.9°	179.9°
N	C	C8	C9	122.3°	180.0°
N	C	C8	H1	1.9°	60.1°
N	C	C8	H2	117.2°	60.0°
C	N	C1	H7	42.1°	35.0°
C1	C3	O4	N1	180.0°	180.0°
C1	C3	N1	C4	167.7°	180.0°
C3	C1	C2	H5	164.4°	60.0°
C3	C1	C2	H6	45.7°	60.0°
C3	C1	N	H13	103.4°	25.0°
C1	C3	N1	H20	12.4°	0.1°
C	C8	C9	H1	120.5°	119.9°
C	C8	C9	H2	120.5°	120.0°
C	C8	C9	C10	174.6°	180.0°
C	C8	H1	H2	118.6°	120.1°
C8	C	N	H13	0.9°	0.0°
C	C8	C9	H18	54.2°	60.1°
C	C8	C9	H19	65.0°	60.0°
C8	C9	C10	H18	120.4°	120.0°
C8	C9	C10	H19	120.4°	120.1°
C8	C9	C10	C11	178.5°	180.0°
C9	C8	C	O	57.7°	0.1°
C9	C8	H1	H2	118.5°	120.0°
C8	C9	C10	H11	61.3°	59.9°
C8	C9	C10	H12	58.3°	60.0°
C8	C9	H18	H19	118.7°	120.0°
O4	C3	N1	C4	12.3°	0.0°
O4	C3	C1	H7	143.4°	120.0°
O4	C3	N1	H20	167.7°	179.9°
C9	C10	C11	H11	120.3°	120.0°
C9	C10	C11	H12	120.2°	119.9°
C9	C10	C11	C12	176.8°	175.0°
C9	C10	C11	N2	60.6°	65.0°
C10	C9	C8	H1	64.9°	60.1°
C10	C9	C8	H2	54.2°	60.0°
C9	C10	H11	H12	119.3°	119.9°
C9	C10	C11	H14	58.4°	54.9°
C10	C9	H18	H19	118.7°	120.0°
C10	C11	C12	N2	121.7°	119.9°
C10	C11	C12	H14	118.3°	120.0°
C10	C11	C12	O6	115.5°	80.0°
C10	C11	N2	H14	118.5°	120.0°
C11	C10	H11	H12	119.2°	120.0°
C11	C10	C9	H18	58.1°	60.0°
C11	C10	C9	H19	61.1°	59.9°
C10	C11	N2	H21	180.0°	60.0°
C10	C11	N2	H22	60.0°	64.0°
O2	S1	O3	C4	123.3°	116.1°
O2	S1	C4	N1	150.4°	62.7°
O2	S1	C4	C5	84.1°	177.2°
O2	S1	C4	H4	35.0°	57.3°
O2	S1	O3	H23	126.1°	63.9°
C12	C11	N2	H14	119.6°	120.0°
C12	C11	C10	H11	56.5°	65.0°
C12	C11	C10	H12	63.0°	55.0°
C12	C11	N2	H21	58.1°	59.9°
C12	C11	N2	H22	61.9°	176.1°
C11	C12	O6	H24	179.5°	180.0°
O6	C12	C11	N2	6.2°	160.0°
O6	C12	C11	H14	126.2°	40.0°
C3	N1	C4	S1	109.7°	105.0°
C3	N1	C4	H20	180.0°	179.9°
C3	N1	C4	C5	122.1°	135.0°
C3	N1	C4	H4	3.6°	15.0°
N1	C3	C1	H7	36.6°	60.1°
O	C	C8	H1	178.2°	120.0°
O	C	C8	H2	62.7°	119.9°
O	C	N	H13	179.2°	180.0°
O3	S1	C4	N1	79.9°	174.4°
O3	S1	C4	C5	45.6°	65.6°
O3	S1	C4	H4	164.6°	54.4°
S1	C4	N1	C5	128.2°	120.0°
S1	C4	N1	H4	113.3°	119.9°
S1	C4	C5	H4	117.8°	119.9°
S1	C4	C5	C6	158.1°	65.7°
S1	C4	C5	C7	77.8°	174.3°
S1	C4	C5	H3	40.3°	54.3°
S1	C4	N1	H20	70.3°	75.1°
C4	S1	O3	H23	110.5°	180.0°
N2	C11	C10	H11	179.2°	55.0°
N2	C11	C10	H12	59.7°	175.0°
C11	N2	H21	H22	120.0°	124.0°
N1	C4	C5	H4	119.1°	120.0°
N1	C4	C5	C6	78.9°	174.2°
N1	C4	C5	C7	45.2°	54.2°
N1	C4	C5	H3	163.3°	65.8°
C4	C5	C6	C7	124.9°	120.0°
C4	C5	C6	H3	117.5°	120.0°
C4	C5	C7	H3	117.8°	119.9°
C4	C5	C6	H8	180.0°	171.9°
C4	C5	C6	H9	60.0°	68.1°
C4	C5	C6	H10	60.0°	51.9°
C4	C5	C7	H15	180.0°	60.0°
C4	C5	C7	H16	60.0°	60.0°
C4	C5	C7	H17	60.0°	179.9°
C5	C4	N1	H20	57.9°	44.9°
C6	C5	C7	H3	117.6°	120.0°
C6	C5	C4	H4	40.2°	54.2°
C5	C6	H8	H9	120.0°	120.0°
C5	C6	H8	H10	120.0°	120.0°
C5	C6	H9	H10	120.0°	120.0°
C6	C5	C7	H15	55.4°	60.0°
C6	C5	C7	H16	64.6°	180.0°
C6	C5	C7	H17	175.4°	60.0°
C7	C5	C4	H4	164.3°	65.8°
C7	C5	C6	H8	55.1°	51.9°
C7	C5	C6	H9	175.1°	171.9°
C7	C5	C6	H10	64.9°	68.1°
C5	C7	H15	H16	120.0°	120.0°
C5	C7	H15	H17	120.0°	120.0°
C5	C7	H16	H17	120.0°	120.0°
H1	C8	C9	H18	174.7°	180.0°
H1	C8	C9	H19	55.5°	60.0°
H2	C8	C9	H18	66.3°	60.0°
H2	C8	C9	H19	174.6°	180.0°
H3	C5	C4	H4	77.6°	174.2°
H3	C5	C6	H8	62.5°	68.1°
H3	C5	C6	H9	57.5°	51.9°
H3	C5	C6	H10	177.5°	171.8°
H3	C5	C7	H15	62.2°	180.0°
H3	C5	C7	H16	177.8°	60.0°
H3	C5	C7	H17	57.8°	60.0°
H4	C4	N1	H20	176.4°	165.0°
H5	C2	C1	H7	46.8°	180.0°
H5	C2	S	H25	59.3°	60.1°
H6	C2	C1	H7	71.9°	60.0°
H6	C2	S	H25	59.4°	60.0°
H7	C1	N	H13	137.9°	145.0°
H8	C6	H9	H10	120.0°	120.0°
H11	C10	C11	H14	61.8°	175.0°
H11	C10	C9	H18	178.3°	60.1°
H11	C10	C9	H19	59.2°	180.0°
H12	C10	C11	H14	178.6°	65.0°
H12	C10	C9	H18	62.2°	180.0°
H12	C10	C9	H19	178.7°	60.1°
H14	C11	N2	H21	61.5°	180.0°
H14	C11	N2	H22	178.5°	56.0°
H15	C7	H16	H17	120.0°	120.0°

Release date:	2024-06-12
Definition date:	2023-05-31
Last modified:	2024-06-07
Release status:	REL
Processing site:	PDBE
Derived from:	8P7P