SD7

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
N2	C11	sing	1.47Å	1.47Å
C11	C9	sing	1.53Å	1.52Å
C9	C10	sing	1.53Å	1.52Å
C9	C8	sing	1.53Å	1.55Å
C8	C7	sing	1.51Å	1.51Å
C7	C12	doub	1.36Å	1.39Å	Aromatic
C7	C6	sing	1.42Å	1.41Å	Aromatic
N1	C4	sing	1.38Å	1.27Å
C5	C6	sing	1.41Å	1.44Å	Aromatic
C5	C3	doub	1.34Å	1.37Å	Aromatic
C12	C13	sing	1.39Å	1.39Å	Aromatic
C6	C2	doub	1.40Å	1.41Å	Aromatic
C4	C3	sing	1.47Å	1.45Å
C4	N	doub	1.31Å	1.34Å
C3	S	sing	1.76Å	1.74Å	Aromatic
C13	C1	doub	1.38Å	1.38Å	Aromatic
C2	C1	sing	1.40Å	1.40Å	Aromatic
C2	S	sing	1.76Å	1.74Å	Aromatic
C1	O	sing	1.36Å	1.38Å
O	C	sing	1.43Å	1.45Å
N	H3	sing	0.97Å	1.00Å
C	H	sing	1.09Å	1.10Å
C	H1	sing	1.09Å	1.10Å
C	H2	sing	1.09Å	1.10Å
C10	H11	sing	1.09Å	1.10Å
C10	H10	sing	1.09Å	1.10Å
C10	H12	sing	1.09Å	1.10Å
C11	H14	sing	1.09Å	1.10Å
C11	H13	sing	1.09Å	1.10Å
C12	H17	sing	1.08Å	1.08Å
C13	H18	sing	1.08Å	1.08Å
C5	H6	sing	1.08Å	1.08Å
C8	H8	sing	1.09Å	1.10Å
C8	H7	sing	1.09Å	1.10Å
C9	H9	sing	1.09Å	1.10Å
N1	H19	sing	0.97Å	1.00Å
N1	H5	sing	0.97Å	1.00Å
N2	H20	sing	1.01Å	1.00Å
N2	H15	sing	1.01Å	1.00Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
N2	C11	C9	112.1°	109.5°
N2	C11	H14	108.8°	109.5°
N2	C11	H13	108.8°	109.5°
C11	N2	H20	109.5°	111.0°
C11	N2	H15	109.5°	111.0°
C11	C9	C10	108.6°	109.5°
C11	C9	C8	109.6°	109.5°
C9	C11	H14	108.8°	109.5°
C9	C11	H13	108.8°	109.4°
C11	C9	H9	108.9°	109.5°
C10	C9	C8	112.2°	109.5°
C9	C10	H11	109.5°	109.5°
C9	C10	H10	109.5°	109.5°
C9	C10	H12	109.5°	109.4°
C10	C9	H9	108.8°	109.4°
C9	C8	C7	119.1°	109.5°
C9	C8	H8	107.0°	109.5°
C9	C8	H7	107.0°	109.4°
C8	C9	H9	108.6°	109.4°
C8	C7	C12	119.1°	119.7°
C8	C7	C6	122.0°	119.8°
C7	C8	H8	107.0°	109.5°
C7	C8	H7	107.0°	109.4°
C12	C7	C6	118.5°	120.6°
C7	C12	C13	122.2°	120.7°
C7	C12	H17	118.9°	119.6°
C7	C6	C5	130.0°	128.7°
C7	C6	C2	118.9°	118.7°
N1	C4	C3	124.8°	120.0°
N1	C4	N	119.7°	120.1°
C4	N1	H19	120.0°	120.0°
C4	N1	H5	120.0°	120.0°
C6	C5	C3	113.8°	115.6°
C5	C6	C2	111.0°	112.6°
C6	C5	H6	123.1°	122.3°
C5	C3	C4	126.2°	124.7°
C5	C3	S	112.1°	110.7°
C3	C5	H6	123.1°	122.2°
C12	C13	C1	119.9°	120.2°
C13	C12	H17	118.9°	119.7°
C12	C13	H18	120.0°	119.9°
C6	C2	C1	121.2°	119.9°
C6	C2	S	111.7°	109.6°
C3	C4	N	115.4°	119.9°
C4	C3	S	121.7°	124.6°
C4	N	H3	112.0°	120.0°
C3	S	C2	91.4°	91.6°
C13	C1	C2	119.3°	120.0°
C13	C1	O	125.6°	120.0°
C1	C13	H18	120.1°	119.9°
C1	C2	S	127.1°	130.5°
C2	C1	O	115.1°	120.0°
C1	O	C	118.2°	117.0°
O	C	H	109.5°	109.5°
O	C	H1	109.5°	109.5°
O	C	H2	109.5°	109.5°
H	C	H1	109.4°	109.5°
H	C	H2	109.5°	109.4°
H1	C	H2	109.5°	109.5°
H11	C10	H10	109.4°	109.5°
H11	C10	H12	109.5°	109.4°
H10	C10	H12	109.5°	109.5°
H14	C11	H13	109.5°	109.5°
H8	C8	H7	109.5°	109.5°
H19	N1	H5	120.0°	120.0°
H20	N2	H15	109.4°	111.0°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
N2	C11	C9	H14	120.4°	120.0°
N2	C11	C9	H13	120.4°	120.0°
N2	C11	C9	C10	120.1°	65.0°
N2	C11	C9	C8	2.8°	175.0°
N2	C11	H14	H13	118.8°	120.0°
N2	C11	C9	H9	121.5°	55.0°
C11	N2	H20	H15	120.0°	124.0°
C11	C9	C10	C8	121.3°	120.1°
C11	C9	C10	H9	118.4°	120.0°
C11	C9	C8	H9	118.9°	120.0°
C11	C9	C8	C7	175.0°	175.0°
C11	C9	C10	H11	180.0°	180.0°
C11	C9	C10	H10	60.0°	59.9°
C11	C9	C10	H12	60.0°	60.0°
C9	C11	H14	H13	118.8°	120.0°
C11	C9	C8	H8	53.6°	54.9°
C11	C9	C8	H7	63.6°	65.0°
C9	C11	N2	H20	180.0°	180.0°
C9	C11	N2	H15	60.0°	56.0°
C10	C9	C8	H9	120.4°	119.9°
C10	C9	C8	C7	54.2°	64.9°
C9	C10	H11	H10	120.0°	120.1°
C9	C10	H11	H12	120.0°	120.0°
C9	C10	H10	H12	120.0°	120.0°
C10	C9	C11	H14	119.5°	175.0°
C10	C9	C11	H13	0.3°	55.0°
C10	C9	C8	H8	67.2°	175.0°
C10	C9	C8	H7	175.6°	55.0°
C9	C8	C7	H8	121.4°	120.1°
C9	C8	C7	H7	121.4°	119.9°
C9	C8	C7	C12	72.9°	95.0°
C9	C8	C7	C6	115.0°	84.7°
C8	C9	C10	H11	58.7°	59.9°
C8	C9	C10	H10	178.6°	180.0°
C8	C9	C10	H12	61.3°	60.0°
C8	C9	C11	H14	117.5°	55.0°
C8	C9	C11	H13	123.2°	65.0°
C9	C8	H8	H7	115.6°	119.9°
C8	C7	C12	C6	172.4°	179.7°
C8	C7	C6	C5	5.8°	0.3°
C8	C7	C12	C13	170.7°	179.7°
C8	C7	C6	C2	169.9°	179.7°
C8	C7	C12	H17	9.3°	0.4°
C7	C8	H8	H7	115.6°	120.0°
C7	C8	C9	H9	66.1°	55.0°
C12	C7	C6	C5	177.9°	180.0°
C7	C12	C13	H17	180.0°	179.9°
C12	C7	C6	C2	2.2°	0.0°
C7	C12	C13	C1	0.3°	0.0°
C7	C12	C13	H18	179.7°	180.0°
C12	C7	C8	H8	48.5°	25.0°
C12	C7	C8	H7	165.7°	145.1°
C7	C6	C5	C2	176.0°	180.0°
C7	C6	C5	C3	175.1°	180.0°
C6	C7	C12	C13	1.7°	0.0°
C7	C6	C2	C1	1.4°	0.1°
C7	C6	C2	S	175.5°	180.0°
C6	C7	C12	H17	178.4°	179.9°
C7	C6	C5	H6	4.9°	0.1°
C6	C7	C8	H8	123.6°	155.3°
C6	C7	C8	H7	6.4°	35.3°
N1	C4	C3	C5	19.9°	180.0°
N1	C4	C3	N	178.7°	180.0°
N1	C4	C3	S	159.4°	0.0°
N1	C4	N	H3	178.7°	180.0°
C4	N1	H19	H5	180.0°	180.0°
C6	C5	C3	H6	180.0°	179.9°
C6	C5	C3	C4	179.7°	180.0°
C6	C5	C3	S	0.4°	0.1°
C5	C6	C2	C1	177.9°	180.0°
C5	C6	C2	S	1.0°	0.0°
C3	C5	C6	C2	0.9°	0.1°
C5	C3	C4	S	179.2°	179.9°
C5	C3	C4	N	158.8°	0.0°
C5	C3	S	C2	0.1°	0.1°
C12	C13	C1	H18	180.0°	180.0°
C12	C13	C1	C2	0.5°	0.0°
C12	C13	C1	O	177.0°	180.0°
C6	C2	S	C3	0.6°	0.0°
C6	C2	C1	C13	0.0°	0.1°
C6	C2	C1	S	176.4°	180.0°
C6	C2	C1	O	177.8°	180.0°
C2	C6	C5	H6	179.1°	180.0°
C4	C3	S	C2	179.2°	180.0°
C3	C4	N	H3	0.0°	0.0°
C4	C3	C5	H6	0.3°	0.1°
C3	C4	N1	H19	178.6°	0.0°
C3	C4	N1	H5	1.4°	180.0°
N	C4	C3	S	22.0°	180.0°
N	C4	N1	H19	0.0°	180.0°
N	C4	N1	H5	180.0°	0.0°
C3	S	C2	C1	177.3°	179.9°
S	C3	C5	H6	179.6°	180.0°
C13	C1	C2	O	177.8°	180.0°
C13	C1	C2	S	176.4°	180.0°
C13	C1	O	C	4.1°	0.0°
C1	C13	C12	H17	179.8°	179.9°
C2	C1	O	C	178.2°	180.0°
C2	C1	C13	H18	179.5°	180.0°
S	C2	C1	O	1.4°	0.0°
C1	O	C	H	180.0°	60.0°
C1	O	C	H1	60.0°	180.0°
C1	O	C	H2	60.0°	60.0°
O	C1	C13	H18	3.0°	0.0°
O	C	H	H1	120.0°	120.0°
O	C	H	H2	120.0°	120.0°
O	C	H1	H2	120.0°	120.0°
H	C	H1	H2	120.0°	120.0°
H11	C10	H10	H12	120.0°	120.0°
H11	C10	C9	H9	61.6°	60.0°
H10	C10	C9	H9	58.4°	60.1°
H12	C10	C9	H9	178.4°	179.9°
H14	C11	C9	H9	1.1°	65.0°
H14	C11	N2	H20	59.6°	60.0°
H14	C11	N2	H15	60.4°	176.0°
H13	C11	C9	H9	118.1°	175.0°
H13	C11	N2	H20	59.6°	60.0°
H13	C11	N2	H15	179.6°	63.9°
H17	C12	C13	H18	0.3°	0.1°
H8	C8	C9	H9	172.5°	65.1°
H7	C8	C9	H9	55.2°	175.0°

Release date:	2023-08-02
Definition date:	2022-12-15
Last modified:	2023-07-28
Release status:	REL
Processing site:	PDBE
Derived from:	8BYZ