LEQ

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C1	N2	sing	1.47Å	1.47Å
O6	C5	doub	1.22Å	1.22Å
C3	N2	sing	1.35Å	1.36Å
C3	C4	doub	1.38Å	1.35Å
N2	C18	sing	1.34Å	1.37Å
C5	C4	sing	1.47Å	1.48Å
C5	N7	sing	1.35Å	1.37Å
C4	C16	sing	1.42Å	1.48Å
C18	O19	doub	1.22Å	1.23Å
C18	C17	sing	1.41Å	1.48Å
C13	C12	doub	1.33Å	1.33Å	Aromatic
C13	C14	sing	1.39Å	1.46Å	Aromatic
C12	S11	sing	1.76Å	1.73Å	Aromatic
C15	C14	sing	1.52Å	1.50Å
C15	N7	sing	1.47Å	1.47Å
C16	C17	doub	1.36Å	1.34Å
C14	C10	doub	1.35Å	1.34Å	Aromatic
N7	C8	sing	1.47Å	1.47Å
S11	C10	sing	1.76Å	1.73Å	Aromatic
C10	C9	sing	1.51Å	1.52Å
C8	C9	sing	1.53Å	1.57Å
C1	H1	sing	1.09Å	1.10Å
C1	H2	sing	1.09Å	1.10Å
C1	H3	sing	1.09Å	1.10Å
C3	H4	sing	1.08Å	1.08Å
C12	H5	sing	1.08Å	1.08Å
C13	H6	sing	1.08Å	1.08Å
C15	H7	sing	1.09Å	1.10Å
C15	H8	sing	1.09Å	1.10Å
C16	H9	sing	1.08Å	1.08Å
C17	H10	sing	1.08Å	1.08Å
C8	H11	sing	1.09Å	1.10Å
C8	H12	sing	1.09Å	1.10Å
C9	H13	sing	1.09Å	1.10Å
C9	H14	sing	1.09Å	1.10Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C1	N2	C3	118.6°	119.4°
C1	N2	C18	120.3°	119.5°
N2	C1	H1	109.5°	109.4°
N2	C1	H2	109.5°	109.5°
N2	C1	H3	109.5°	109.5°
O6	C5	C4	113.0°	120.0°
O6	C5	N7	119.5°	120.0°
N2	C3	C4	122.5°	120.5°
C3	N2	C18	121.1°	121.1°
N2	C3	H4	118.8°	119.8°
C3	C4	C5	119.3°	120.3°
C3	C4	C16	118.8°	119.5°
C4	C3	H4	118.7°	119.8°
N2	C18	O19	123.6°	119.8°
N2	C18	C17	118.8°	120.5°
C4	C5	N7	127.2°	120.0°
C5	C4	C16	121.8°	120.2°
C5	N7	C15	117.1°	120.9°
C5	N7	C8	124.9°	120.9°
C4	C16	C17	119.6°	119.0°
C4	C16	H9	120.2°	120.5°
O19	C18	C17	117.5°	119.7°
C18	C17	C16	119.1°	119.5°
C18	C17	H10	120.4°	120.3°
C12	C13	C14	110.9°	115.7°
C13	C12	S11	113.9°	109.6°
C13	C12	H5	123.1°	125.2°
C12	C13	H6	124.5°	122.2°
C13	C14	C15	125.1°	123.6°
C13	C14	C10	112.8°	113.8°
C14	C13	H6	124.6°	122.1°
C12	S11	C10	90.3°	91.1°
S11	C12	H5	123.0°	125.2°
C14	C15	N7	108.1°	107.8°
C15	C14	C10	122.1°	122.6°
C14	C15	H7	109.8°	109.7°
C14	C15	H8	109.8°	109.8°
C15	N7	C8	117.6°	118.3°
N7	C15	H7	109.8°	109.8°
N7	C15	H8	109.8°	109.8°
C17	C16	H9	120.2°	120.5°
C16	C17	H10	120.4°	120.2°
C14	C10	S11	112.1°	109.8°
C14	C10	C9	123.5°	125.1°
N7	C8	C9	108.8°	108.6°
N7	C8	H11	109.6°	109.6°
N7	C8	H12	109.6°	109.6°
S11	C10	C9	124.3°	125.1°
C10	C9	C8	113.8°	109.1°
C10	C9	H13	108.4°	109.5°
C10	C9	H14	108.4°	109.6°
C9	C8	H11	109.6°	109.6°
C9	C8	H12	109.6°	109.6°
C8	C9	H13	108.4°	109.5°
C8	C9	H14	108.4°	109.5°
H1	C1	H2	109.4°	109.4°
H1	C1	H3	109.5°	109.5°
H2	C1	H3	109.5°	109.5°
H7	C15	H8	109.4°	109.8°
H11	C8	H12	109.5°	109.8°
H13	C9	H14	109.5°	109.6°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
C1	N2	C3	C18	179.6°	179.9°
C1	N2	C3	C4	179.3°	180.0°
C1	N2	C18	O19	0.3°	0.0°
C1	N2	C18	C17	179.4°	180.0°
N2	C1	H1	H2	120.0°	120.0°
N2	C1	H1	H3	120.0°	120.0°
N2	C1	H2	H3	120.0°	120.0°
C1	N2	C3	H4	0.7°	0.3°
O6	C5	C4	C3	36.5°	100.0°
O6	C5	C4	N7	174.2°	180.0°
O6	C5	C4	C16	143.4°	80.0°
O6	C5	N7	C15	5.6°	175.1°
O6	C5	N7	C8	177.5°	5.0°
N2	C3	C4	H4	180.0°	179.8°
N2	C3	C4	C5	179.8°	180.0°
N2	C3	C4	C16	0.0°	0.0°
C3	N2	C18	O19	179.3°	180.0°
C3	N2	C18	C17	1.0°	0.0°
C3	N2	C1	H1	180.0°	90.0°
C3	N2	C1	H2	60.0°	150.0°
C3	N2	C1	H3	60.0°	30.0°
C4	C3	N2	C18	1.1°	0.0°
C3	C4	C5	C16	179.9°	179.9°
C3	C4	C5	N7	137.8°	79.9°
C3	C4	C16	C17	1.1°	0.0°
C3	C4	C16	H9	178.9°	180.0°
N2	C18	O19	C17	179.7°	180.0°
N2	C18	C17	C16	0.1°	0.0°
C18	N2	C1	H1	0.4°	90.0°
C18	N2	C1	H2	120.4°	29.9°
C18	N2	C1	H3	119.6°	150.0°
C18	N2	C3	H4	178.9°	179.8°
N2	C18	C17	H10	179.9°	179.9°
C4	C5	N7	C15	179.4°	4.9°
C5	C4	C16	C17	179.1°	180.0°
C4	C5	N7	C8	8.6°	175.0°
C5	C4	C3	H4	0.2°	0.2°
C5	C4	C16	H9	1.0°	0.0°
N7	C5	C4	C16	42.4°	100.0°
C5	N7	C15	C14	116.3°	134.9°
C5	N7	C15	C8	172.6°	180.0°
C5	N7	C8	C9	113.7°	115.1°
C5	N7	C15	H7	3.5°	105.5°
C5	N7	C15	H8	123.9°	15.3°
C5	N7	C8	H11	6.2°	125.1°
C5	N7	C8	H12	126.4°	4.6°
C4	C16	C17	C18	1.1°	0.0°
C4	C16	C17	H9	180.0°	180.0°
C16	C4	C3	H4	180.0°	179.7°
C4	C16	C17	H10	178.9°	179.9°
O19	C18	C17	C16	179.6°	180.0°
O19	C18	C17	H10	0.4°	0.1°
C18	C17	C16	H10	180.0°	179.9°
C18	C17	C16	H9	178.8°	180.0°
C12	C13	C14	H6	180.0°	180.0°
C13	C12	S11	H5	180.0°	179.7°
C12	C13	C14	C15	178.8°	179.4°
C12	C13	C14	C10	0.9°	0.4°
C13	C12	S11	C10	2.4°	0.1°
C14	C13	C12	S11	2.3°	0.1°
C13	C14	C15	C10	179.7°	179.7°
C13	C14	C15	N7	155.4°	168.6°
C13	C14	C10	S11	0.9°	0.4°
C13	C14	C10	C9	179.7°	179.5°
C14	C13	C12	H5	177.7°	179.8°
C13	C14	C15	H7	35.6°	71.9°
C13	C14	C15	H8	84.8°	49.0°
C12	S11	C10	C14	1.8°	0.3°
C12	S11	C10	C9	179.4°	179.6°
S11	C12	C13	H6	177.7°	179.9°
C14	C15	N7	H7	119.8°	119.5°
C14	C15	N7	H8	119.8°	119.6°
C14	C15	N7	C8	56.3°	45.0°
C15	C14	C10	S11	179.4°	179.3°
C15	C14	C10	C9	0.6°	0.8°
C15	C14	C13	H6	1.2°	0.6°
C14	C15	H7	H8	120.6°	120.9°
N7	C15	C14	C10	24.9°	11.7°
C15	N7	C8	C9	58.3°	64.8°
N7	C15	H7	H8	120.6°	120.8°
C15	N7	C8	H11	178.2°	54.9°
C15	N7	C8	H12	61.6°	175.4°
C14	C10	S11	C9	178.8°	179.9°
C14	C10	C9	C8	2.0°	18.3°
C10	C14	C13	H6	179.1°	179.6°
C10	C14	C15	H7	144.7°	107.8°
C10	C14	C15	H8	94.9°	131.3°
C14	C10	C9	H13	122.7°	138.2°
C14	C10	C9	H14	118.6°	101.6°
N7	C8	C9	C10	27.9°	45.6°
N7	C8	C9	H11	119.9°	119.7°
N7	C8	C9	H12	119.9°	119.7°
C8	N7	C15	H7	176.1°	74.5°
C8	N7	C15	H8	63.5°	164.6°
N7	C8	H11	H12	120.3°	120.4°
N7	C8	C9	H13	148.5°	165.4°
N7	C8	C9	H14	92.7°	74.4°
S11	C10	C9	C8	179.3°	161.8°
C10	S11	C12	H5	177.6°	179.6°
S11	C10	C9	H13	58.7°	41.9°
S11	C10	C9	H14	60.1°	78.3°
C10	C9	C8	H13	120.6°	119.9°
C10	C9	C8	H14	120.6°	120.0°
C10	C9	C8	H11	147.8°	74.1°
C10	C9	C8	H12	92.0°	165.3°
C10	C9	H13	H14	118.0°	120.3°
C9	C8	H11	H12	120.3°	120.5°
C8	C9	H13	H14	118.1°	120.2°
H1	C1	H2	H3	120.0°	120.1°
H5	C12	C13	H6	2.3°	0.2°
H9	C16	C17	H10	1.2°	0.1°
H11	C8	C9	H13	91.6°	45.7°
H11	C8	C9	H14	27.2°	165.9°
H12	C8	C9	H13	28.6°	74.8°
H12	C8	C9	H14	147.4°	45.4°

Release date:	2020-08-26
Definition date:	2019-08-09
Last modified:	2020-08-21
Release status:	REL
Processing site:	PDBE
Derived from:	6SI5