SG0

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C	C1	sing	1.53Å	1.52Å
C1	C2	sing	1.53Å	1.52Å
C1	O	sing	1.43Å	1.46Å
N1	C6	sing	1.38Å	1.28Å
O	C3	sing	1.36Å	1.37Å
S	C4	sing	1.76Å	1.74Å	Aromatic
S	C5	sing	1.76Å	1.75Å	Aromatic
N2	C10	sing	1.47Å	1.26Å
C3	C4	doub	1.40Å	1.40Å	Aromatic
C3	C12	sing	1.38Å	1.39Å	Aromatic
C4	C8	sing	1.40Å	1.41Å	Aromatic
C6	C5	sing	1.47Å	1.45Å
C6	N	doub	1.31Å	1.33Å
C5	C7	doub	1.33Å	1.35Å	Aromatic
C12	C11	doub	1.39Å	1.38Å	Aromatic
C8	C7	sing	1.41Å	1.43Å	Aromatic
C8	C9	doub	1.42Å	1.40Å	Aromatic
C11	C9	sing	1.36Å	1.39Å	Aromatic
C9	C10	sing	1.51Å	1.52Å
C10	O1	sing	1.43Å	1.40Å
C1	H3	sing	1.09Å	1.10Å
C2	H4	sing	1.09Å	1.10Å
C2	H6	sing	1.09Å	1.10Å
C2	H5	sing	1.09Å	1.10Å
C10	H11	sing	1.09Å	1.10Å
C11	H15	sing	1.08Å	1.08Å
N	H7	sing	0.97Å	1.00Å
C	H	sing	1.09Å	1.10Å
C	H2	sing	1.09Å	1.10Å
C	H1	sing	1.09Å	1.10Å
C12	H16	sing	1.08Å	1.08Å
C7	H10	sing	1.08Å	1.08Å
N1	H17	sing	0.97Å	1.00Å
N1	H9	sing	0.97Å	1.00Å
N2	H18	sing	1.01Å	1.00Å
N2	H13	sing	1.01Å	1.00Å
O1	H12	sing	0.97Å	0.95Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C	C1	C2	113.3°	109.5°
C	C1	O	115.7°	109.4°
C	C1	H3	106.7°	109.5°
C1	C	H	109.5°	109.5°
C1	C	H2	109.5°	109.5°
C1	C	H1	109.5°	109.4°
C2	C1	O	106.6°	109.5°
C2	C1	H3	106.6°	109.5°
C1	C2	H4	109.5°	109.5°
C1	C2	H6	109.4°	109.5°
C1	C2	H5	109.5°	109.5°
C1	O	C3	120.7°	117.0°
O	C1	H3	107.3°	109.5°
N1	C6	C5	123.1°	120.0°
N1	C6	N	123.3°	120.0°
C6	N1	H17	120.0°	120.0°
C6	N1	H9	120.0°	120.0°
O	C3	C4	115.7°	119.9°
O	C3	C12	124.8°	120.0°
C4	S	C5	90.2°	91.6°
S	C4	C3	126.1°	130.6°
S	C4	C8	112.3°	109.6°
S	C5	C6	118.9°	124.6°
S	C5	C7	113.1°	110.7°
N2	C10	C9	104.8°	109.5°
N2	C10	O1	103.0°	109.5°
N2	C10	H11	115.0°	109.5°
C10	N2	H18	109.5°	111.0°
C10	N2	H13	109.5°	111.0°
C4	C3	C12	119.6°	120.1°
C3	C4	C8	121.6°	119.8°
C3	C12	C11	119.6°	120.1°
C3	C12	H16	120.2°	119.9°
C4	C8	C7	110.9°	112.5°
C4	C8	C9	117.8°	118.6°
C5	C6	N	113.5°	120.0°
C6	C5	C7	127.9°	124.7°
C6	N	H7	112.0°	120.0°
C5	C7	C8	113.4°	115.6°
C5	C7	H10	123.3°	122.2°
C12	C11	C9	121.2°	120.8°
C12	C11	H15	119.4°	119.6°
C11	C12	H16	120.2°	120.0°
C7	C8	C9	131.3°	128.9°
C8	C7	H10	123.3°	122.2°
C8	C9	C11	120.3°	120.6°
C8	C9	C10	118.4°	119.7°
C11	C9	C10	121.3°	119.7°
C9	C11	H15	119.4°	119.6°
C9	C10	O1	110.8°	109.5°
C9	C10	H11	110.5°	109.4°
O1	C10	H11	112.3°	109.5°
C10	O1	H12	109.5°	114.0°
H4	C2	H6	109.5°	109.4°
H4	C2	H5	109.5°	109.5°
H6	C2	H5	109.5°	109.4°
H	C	H2	109.5°	109.5°
H	C	H1	109.5°	109.4°
H2	C	H1	109.5°	109.5°
H17	N1	H9	120.0°	120.0°
H18	N2	H13	109.5°	111.0°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
C	C1	C2	O	128.4°	119.9°
C	C1	C2	H3	117.1°	120.0°
C	C1	O	H3	119.0°	120.0°
C	C1	O	C3	34.4°	84.7°
C	C1	C2	H4	180.0°	60.0°
C	C1	C2	H6	60.0°	60.0°
C	C1	C2	H5	60.0°	180.0°
C1	C	H	H2	120.0°	120.0°
C1	C	H	H1	120.0°	119.9°
C1	C	H2	H1	120.0°	120.0°
C2	C1	O	H3	114.0°	120.0°
C2	C1	O	C3	92.6°	155.3°
C1	C2	H4	H6	120.0°	120.0°
C1	C2	H4	H5	120.0°	120.1°
C1	C2	H6	H5	120.0°	120.0°
C2	C1	C	H	180.0°	59.9°
C2	C1	C	H2	60.0°	180.0°
C2	C1	C	H1	60.0°	60.0°
C1	O	C3	C4	140.2°	174.8°
C1	O	C3	C12	39.2°	5.4°
O	C1	C2	H4	51.6°	60.0°
O	C1	C2	H6	171.6°	180.0°
O	C1	C2	H5	68.4°	60.1°
O	C1	C	H	56.4°	60.0°
O	C1	C	H2	63.6°	60.0°
O	C1	C	H1	176.4°	180.0°
N1	C6	C5	S	34.3°	0.0°
N1	C6	C5	N	179.9°	179.9°
N1	C6	C5	C7	147.3°	180.0°
N1	C6	N	H7	179.9°	180.0°
C6	N1	H17	H9	180.0°	180.0°
O	C3	C4	S	2.1°	0.3°
O	C3	C4	C12	179.4°	179.7°
O	C3	C4	C8	179.1°	179.7°
O	C3	C12	C11	178.6°	179.7°
C3	O	C1	H3	153.4°	35.3°
O	C3	C12	H16	1.4°	0.3°
S	C4	C3	C8	178.9°	180.0°
S	C4	C3	C12	178.5°	180.0°
C4	S	C5	C6	178.5°	180.0°
C4	S	C5	C7	0.2°	0.0°
S	C4	C8	C7	0.1°	0.0°
S	C4	C8	C9	179.1°	180.0°
C5	S	C4	C3	178.9°	180.0°
C5	S	C4	C8	0.0°	0.0°
S	C5	C6	C7	178.4°	180.0°
S	C5	C6	N	145.7°	180.0°
S	C5	C7	C8	0.3°	0.0°
S	C5	C7	H10	179.7°	180.0°
N2	C10	C9	C8	86.2°	165.0°
N2	C10	C9	C11	93.5°	15.1°
N2	C10	C9	O1	110.4°	120.1°
N2	C10	C9	H11	124.4°	119.9°
N2	C10	O1	H11	124.3°	120.0°
C10	N2	H18	H13	120.0°	124.0°
N2	C10	O1	H12	180.0°	59.9°
C4	C3	C12	C11	0.8°	0.0°
C3	C4	C8	C7	179.1°	180.0°
C3	C4	C8	C9	0.1°	0.1°
C4	C3	C12	H16	179.2°	180.0°
C12	C3	C4	C8	0.4°	0.0°
C3	C12	C11	H16	180.0°	180.0°
C3	C12	C11	C9	0.7°	0.0°
C3	C12	C11	H15	179.3°	180.0°
C4	C8	C7	C5	0.2°	0.0°
C4	C8	C7	C9	179.1°	179.9°
C4	C8	C9	C11	0.2°	0.1°
C4	C8	C9	C10	179.5°	180.0°
C4	C8	C7	H10	179.8°	179.9°
C6	C5	C7	C8	178.2°	180.0°
C5	C6	N	H7	0.0°	0.1°
C6	C5	C7	H10	1.8°	0.1°
C5	C6	N1	H17	179.9°	0.0°
C5	C6	N1	H9	0.1°	180.0°
N	C6	C5	C7	32.8°	0.0°
N	C6	N1	H17	0.0°	180.0°
N	C6	N1	H9	180.0°	0.1°
C5	C7	C8	H10	180.0°	180.0°
C5	C7	C8	C9	178.9°	180.0°
C12	C11	C9	C8	0.2°	0.1°
C12	C11	C9	H15	180.0°	179.9°
C12	C11	C9	C10	179.9°	180.0°
C7	C8	C9	C11	178.8°	180.0°
C7	C8	C9	C10	1.5°	0.1°
C8	C9	C11	C10	179.7°	179.9°
C8	C9	C10	O1	163.4°	74.9°
C8	C9	C10	H11	38.2°	45.1°
C8	C9	C11	H15	179.8°	180.0°
C9	C8	C7	H10	1.1°	0.0°
C11	C9	C10	O1	16.9°	105.0°
C11	C9	C10	H11	142.0°	135.0°
C9	C11	C12	H16	179.3°	180.0°
C9	C10	O1	H11	124.1°	119.9°
C10	C9	C11	H15	0.1°	0.1°
C9	C10	N2	H18	180.0°	60.1°
C9	C10	N2	H13	60.0°	63.9°
C9	C10	O1	H12	68.5°	180.0°
O1	C10	N2	H18	64.1°	60.0°
O1	C10	N2	H13	56.0°	176.0°
H3	C1	C2	H4	62.9°	180.0°
H3	C1	C2	H6	57.1°	60.0°
H3	C1	C2	H5	177.1°	60.0°
H3	C1	C	H	62.9°	180.0°
H3	C1	C	H2	177.1°	60.0°
H3	C1	C	H1	57.1°	60.0°
H4	C2	H6	H5	120.0°	120.0°
H11	C10	N2	H18	58.5°	180.0°
H11	C10	N2	H13	178.5°	56.0°
H11	C10	O1	H12	55.6°	60.1°
H15	C11	C12	H16	0.7°	0.1°
H	C	H2	H1	120.0°	120.0°

Release date:	2023-12-27
Definition date:	2022-12-15
Last modified:	2023-12-22
Release status:	REL
Processing site:	PDBE
Derived from:	8BZC