EEI

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C1	C2	sing	1.51Å	1.50Å
C2	C3	sing	1.40Å	1.41Å	Aromatic
C2	N5	doub	1.31Å	1.32Å	Aromatic
C3	C4	doub	1.35Å	1.36Å	Aromatic
N5	C19	sing	1.34Å	1.34Å	Aromatic
C4	C5	sing	1.51Å	1.49Å
C4	N1	sing	1.37Å	1.39Å	Aromatic
C19	N1	sing	1.37Å	1.40Å	Aromatic
C19	N4	doub	1.33Å	1.33Å	Aromatic
N1	C6	sing	1.37Å	1.38Å	Aromatic
N4	C7	sing	1.34Å	1.39Å	Aromatic
C6	C7	doub	1.35Å	1.36Å	Aromatic
C7	C8	sing	1.51Å	1.49Å
C8	S1	sing	1.81Å	1.81Å
S1	C9	sing	1.76Å	1.73Å
C9	N2	doub	1.31Å	1.32Å	Aromatic
C9	N3	sing	1.36Å	1.36Å	Aromatic
N2	C10	sing	1.36Å	1.40Å	Aromatic
N3	C18	sing	1.46Å	1.46Å
N3	C17	sing	1.37Å	1.38Å	Aromatic
C12	C13	doub	1.38Å	1.39Å	Aromatic
C12	C11	sing	1.39Å	1.39Å	Aromatic
C10	C17	doub	1.36Å	1.36Å	Aromatic
C10	C11	sing	1.48Å	1.46Å
C13	C14	sing	1.38Å	1.38Å	Aromatic
C11	C16	doub	1.39Å	1.40Å	Aromatic
C14	C15	doub	1.38Å	1.39Å	Aromatic
C16	C15	sing	1.38Å	1.38Å	Aromatic
C14	H1	sing	1.08Å	1.08Å
C15	H2	sing	1.08Å	1.08Å
C17	H3	sing	1.08Å	1.08Å
C18	H4	sing	1.09Å	1.10Å
C18	H5	sing	1.09Å	1.10Å
C18	H6	sing	1.09Å	1.10Å
C1	H7	sing	1.09Å	1.10Å
C1	H8	sing	1.09Å	1.10Å
C1	H9	sing	1.09Å	1.10Å
C3	H10	sing	1.08Å	1.08Å
C5	H11	sing	1.09Å	1.10Å
C5	H12	sing	1.09Å	1.10Å
C5	H13	sing	1.09Å	1.10Å
C6	H14	sing	1.08Å	1.08Å
C8	H15	sing	1.09Å	1.10Å
C8	H16	sing	1.09Å	1.10Å
C12	H17	sing	1.08Å	1.08Å
C13	H18	sing	1.08Å	1.08Å
C16	H19	sing	1.08Å	1.08Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C1	C2	C3	121.1°	119.8°
C1	C2	N5	115.9°	119.8°
C2	C1	H7	109.5°	109.5°
C2	C1	H8	109.5°	109.5°
C2	C1	H9	109.5°	109.5°
C3	C2	N5	123.1°	120.4°
C2	C3	C4	120.0°	119.3°
C2	C3	H10	120.0°	120.3°
C2	N5	C19	118.0°	120.9°
C3	C4	C5	125.3°	120.4°
C3	C4	N1	116.8°	119.1°
C4	C3	H10	120.0°	120.4°
N5	C19	N1	121.5°	120.3°
N5	C19	N4	128.5°	131.9°
C5	C4	N1	117.9°	120.4°
C4	C5	H11	109.5°	109.5°
C4	C5	H12	109.4°	109.5°
C4	C5	H13	109.4°	109.5°
C4	N1	C19	120.8°	120.0°
C4	N1	C6	132.5°	132.8°
N1	C19	N4	110.0°	107.8°
C19	N1	C6	106.7°	107.2°
C19	N4	C7	106.2°	109.3°
N1	C6	C7	106.9°	107.1°
N1	C6	H14	126.5°	126.5°
N4	C7	C6	110.1°	108.6°
N4	C7	C8	122.0°	125.7°
C6	C7	C8	127.9°	125.7°
C7	C6	H14	126.5°	126.4°
C7	C8	S1	108.2°	109.5°
C7	C8	H15	109.8°	109.5°
C7	C8	H16	109.8°	109.5°
C8	S1	C9	100.1°	100.0°
S1	C8	H15	109.8°	109.4°
S1	C8	H16	109.8°	109.5°
S1	C9	N2	127.1°	125.6°
S1	C9	N3	120.7°	125.6°
N2	C9	N3	112.1°	108.7°
C9	N2	C10	104.4°	109.1°
C9	N3	C18	127.0°	126.3°
C9	N3	C17	107.2°	107.4°
N2	C10	C17	110.6°	107.9°
N2	C10	C11	120.7°	126.0°
C18	N3	C17	125.8°	126.3°
N3	C18	H4	109.5°	109.5°
N3	C18	H5	109.5°	109.5°
N3	C18	H6	109.4°	109.5°
N3	C17	C10	105.7°	106.9°
N3	C17	H3	127.2°	126.6°
C13	C12	C11	120.6°	119.8°
C12	C13	C14	119.8°	120.1°
C13	C12	H17	119.7°	120.1°
C12	C13	H18	120.1°	119.9°
C12	C11	C10	120.5°	120.1°
C12	C11	C16	119.2°	119.8°
C11	C12	H17	119.7°	120.1°
C17	C10	C11	128.6°	126.0°
C10	C17	H3	127.2°	126.6°
C10	C11	C16	120.3°	120.1°
C13	C14	C15	120.0°	120.3°
C13	C14	H1	120.0°	119.9°
C14	C13	H18	120.1°	120.0°
C11	C16	C15	119.9°	119.9°
C11	C16	H19	120.0°	120.1°
C14	C15	C16	120.4°	120.1°
C15	C14	H1	120.0°	119.9°
C14	C15	H2	119.8°	119.9°
C16	C15	H2	119.8°	120.0°
C15	C16	H19	120.0°	120.0°
H4	C18	H5	109.5°	109.5°
H4	C18	H6	109.5°	109.4°
H5	C18	H6	109.5°	109.5°
H7	C1	H8	109.5°	109.5°
H7	C1	H9	109.4°	109.5°
H8	C1	H9	109.5°	109.5°
H11	C5	H12	109.4°	109.5°
H11	C5	H13	109.5°	109.4°
H12	C5	H13	109.5°	109.5°
H15	C8	H16	109.5°	109.5°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
C1	C2	C3	N5	178.4°	180.0°
C1	C2	C3	C4	179.4°	179.7°
C1	C2	N5	C19	178.7°	180.0°
C2	C1	H7	H8	120.0°	120.0°
C2	C1	H7	H9	120.0°	120.0°
C2	C1	H8	H9	120.0°	120.0°
C1	C2	C3	H10	0.6°	0.0°
C2	C3	C4	H10	180.0°	179.7°
C3	C2	N5	C19	0.2°	0.0°
C2	C3	C4	C5	179.1°	180.0°
C2	C3	C4	N1	0.5°	0.5°
C3	C2	C1	H7	178.5°	90.0°
C3	C2	C1	H8	61.5°	150.0°
C3	C2	C1	H9	58.5°	30.0°
N5	C2	C3	C4	1.0°	0.3°
C2	N5	C19	N1	1.1°	0.0°
C2	N5	C19	N4	179.9°	179.6°
N5	C2	C1	H7	0.0°	90.1°
N5	C2	C1	H8	120.0°	29.9°
N5	C2	C1	H9	120.0°	150.0°
N5	C2	C3	H10	179.0°	180.0°
C3	C4	C5	N1	179.6°	179.4°
C3	C4	N1	C19	0.7°	0.5°
C3	C4	N1	C6	179.8°	179.5°
C3	C4	C5	H11	89.8°	0.0°
C3	C4	C5	H12	150.3°	120.0°
C3	C4	C5	H13	30.2°	120.0°
N5	C19	N1	C4	1.6°	0.3°
N5	C19	N1	N4	179.2°	179.7°
N5	C19	N1	C6	179.1°	179.7°
N5	C19	N4	C7	179.5°	179.7°
C5	C4	N1	C19	179.7°	180.0°
C5	C4	N1	C6	0.6°	0.0°
C5	C4	C3	H10	0.9°	0.3°
C4	C5	H11	H12	120.0°	120.0°
C4	C5	H11	H13	120.0°	120.0°
C4	C5	H12	H13	120.0°	120.0°
C4	N1	C19	C6	179.3°	180.0°
C4	N1	C19	N4	179.2°	180.0°
C4	N1	C6	C7	178.6°	180.0°
N1	C4	C3	H10	179.5°	179.8°
N1	C4	C5	H11	89.8°	179.5°
N1	C4	C5	H12	30.2°	59.5°
N1	C4	C5	H13	150.2°	60.5°
C4	N1	C6	H14	1.3°	0.1°
N1	C19	N4	C7	0.4°	0.0°
C19	N1	C6	C7	0.5°	0.0°
C19	N1	C6	H14	179.5°	179.9°
N4	C19	N1	C6	0.0°	0.0°
C19	N4	C7	C6	0.7°	0.0°
C19	N4	C7	C8	179.0°	180.0°
N1	C6	C7	N4	0.8°	0.0°
N1	C6	C7	H14	180.0°	179.9°
N1	C6	C7	C8	179.0°	180.0°
N4	C7	C6	C8	178.2°	180.0°
N4	C7	C8	S1	71.9°	90.0°
N4	C7	C6	H14	179.2°	179.9°
N4	C7	C8	H15	47.9°	30.0°
N4	C7	C8	H16	168.3°	150.0°
C6	C7	C8	S1	106.1°	90.0°
C6	C7	C8	H15	134.1°	150.0°
C6	C7	C8	H16	13.7°	30.0°
C7	C8	S1	H15	119.8°	120.0°
C7	C8	S1	H16	119.8°	120.0°
C7	C8	S1	C9	171.9°	180.0°
C8	C7	C6	H14	1.0°	0.1°
C7	C8	H15	H16	120.6°	120.1°
C8	S1	C9	N2	68.0°	0.1°
C8	S1	C9	N3	115.6°	180.0°
S1	C8	H15	H16	120.6°	120.0°
S1	C9	N2	N3	176.6°	179.9°
S1	C9	N2	C10	178.4°	180.0°
S1	C9	N3	C18	2.2°	0.0°
S1	C9	N3	C17	177.5°	179.8°
C9	S1	C8	H15	68.3°	60.0°
C9	S1	C8	H16	52.1°	60.0°
N2	C9	N3	C18	179.1°	179.9°
N2	C9	N3	C17	0.6°	0.1°
C9	N2	C10	C17	2.3°	0.2°
C9	N2	C10	C11	178.7°	179.8°
N3	C9	N2	C10	1.7°	0.0°
C9	N3	C18	C17	179.6°	179.8°
C9	N3	C17	C10	0.9°	0.2°
C9	N3	C17	H3	179.1°	180.0°
C9	N3	C18	H4	180.0°	90.0°
C9	N3	C18	H5	60.0°	150.0°
C9	N3	C18	H6	60.0°	29.9°
N2	C10	C17	N3	2.0°	0.2°
N2	C10	C11	C12	2.3°	179.5°
N2	C10	C17	C11	178.9°	179.9°
N2	C10	C11	C16	178.5°	0.0°
N2	C10	C17	H3	178.0°	180.0°
C18	N3	C17	C10	179.5°	180.0°
C18	N3	C17	H3	0.6°	0.2°
N3	C18	H4	H5	120.0°	120.0°
N3	C18	H4	H6	120.0°	120.0°
N3	C18	H5	H6	120.0°	120.0°
N3	C17	C10	H3	180.0°	179.8°
N3	C17	C10	C11	179.1°	179.7°
C17	N3	C18	H4	0.4°	90.3°
C17	N3	C18	H5	120.4°	29.8°
C17	N3	C18	H6	119.6°	149.8°
C13	C12	C11	H17	180.0°	179.3°
C13	C12	C11	C10	179.6°	179.6°
C12	C13	C14	H18	180.0°	179.9°
C13	C12	C11	C16	1.2°	0.9°
C12	C13	C14	C15	0.4°	0.0°
C12	C13	C14	H1	179.6°	179.7°
C12	C11	C10	C17	178.9°	0.5°
C12	C11	C10	C16	179.2°	179.5°
C11	C12	C13	C14	0.4°	0.6°
C12	C11	C16	C15	1.2°	0.5°
C11	C12	C13	H18	179.5°	179.5°
C12	C11	C16	H19	178.8°	180.0°
C17	C10	C11	C16	0.4°	180.0°
C10	C11	C16	C15	179.6°	180.0°
C11	C10	C17	H3	1.0°	0.1°
C10	C11	C12	H17	0.4°	0.3°
C10	C11	C16	H19	0.4°	0.5°
C13	C14	C15	H1	180.0°	179.8°
C13	C14	C15	C16	0.4°	0.3°
C13	C14	C15	H2	179.7°	179.7°
C14	C13	C12	H17	179.6°	180.0°
C11	C16	C15	C14	0.4°	0.1°
C11	C16	C15	H19	180.0°	179.5°
C11	C16	C15	H2	179.5°	180.0°
C16	C11	C12	H17	178.8°	179.8°
C14	C15	C16	H2	180.0°	180.0°
C15	C14	C13	H18	179.7°	180.0°
C14	C15	C16	H19	179.6°	179.4°
C16	C15	C14	H1	179.6°	180.0°
H1	C14	C15	H2	0.3°	0.0°
H1	C14	C13	H18	0.3°	0.2°
H2	C15	C16	H19	0.5°	0.6°
H4	C18	H5	H6	120.0°	119.9°
H7	C1	H8	H9	120.0°	120.0°
H11	C5	H12	H13	120.0°	119.9°
H17	C12	C13	H18	0.5°	0.1°

Release date:	2023-04-19
Definition date:	2022-01-05
Last modified:	2023-04-14
Release status:	REL
Processing site:	PDBE
Derived from:	7QPM