S8I

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C17	C07	sing	1.53Å	1.53Å
C07	N03	sing	1.46Å	1.45Å
C15	N03	doub	1.32Å	1.35Å	Aromatic
C15	C11	sing	1.38Å	1.39Å	Aromatic
N03	C13	sing	1.32Å	1.35Å	Aromatic
C11	C05	doub	1.40Å	1.35Å	Aromatic
C13	C09	doub	1.38Å	1.39Å	Aromatic
C05	C09	sing	1.40Å	1.35Å	Aromatic
C05	C06	sing	1.48Å	1.53Å
C12	C06	doub	1.40Å	1.36Å	Aromatic
C12	C16	sing	1.38Å	1.39Å	Aromatic
C06	C10	sing	1.40Å	1.36Å	Aromatic
C16	N04	doub	1.32Å	1.35Å	Aromatic
C10	C14	doub	1.38Å	1.39Å	Aromatic
N04	C14	sing	1.32Å	1.36Å	Aromatic
N04	C08	sing	1.47Å	1.45Å
C08	C18	sing	1.53Å	1.53Å
C10	H1	sing	1.08Å	1.08Å
C11	H2	sing	1.08Å	1.08Å
C13	H3	sing	1.08Å	1.08Å
C14	H4	sing	1.08Å	1.08Å
C07	H5	sing	1.09Å	1.10Å
C07	H6	sing	1.09Å	1.10Å
C08	H7	sing	1.09Å	1.10Å
C08	H8	sing	1.09Å	1.10Å
C09	H9	sing	1.08Å	1.08Å
C12	H10	sing	1.08Å	1.08Å
C15	H11	sing	1.08Å	1.08Å
C16	H12	sing	1.08Å	1.08Å
C17	H13	sing	1.09Å	1.10Å
C17	H14	sing	1.09Å	1.10Å
C17	H15	sing	1.09Å	1.10Å
C18	H16	sing	1.09Å	1.10Å
C18	H17	sing	1.09Å	1.10Å
C18	H18	sing	1.09Å	1.10Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C17	C07	N03	104.8°	109.5°
C17	C07	H5	110.6°	109.5°
C17	C07	H6	110.6°	109.5°
C07	C17	H13	109.5°	109.5°
C07	C17	H14	109.4°	109.4°
C07	C17	H15	109.5°	109.5°
C07	N03	C15	119.4°	119.0°
C07	N03	C13	121.2°	119.0°
N03	C07	H5	110.6°	109.5°
N03	C07	H6	110.6°	109.4°
N03	C15	C11	120.5°	120.9°
C15	N03	C13	119.4°	122.0°
N03	C15	H11	119.7°	119.5°
C15	C11	C05	120.1°	119.0°
C15	C11	H2	119.9°	120.5°
C11	C15	H11	119.7°	119.6°
N03	C13	C09	120.1°	120.9°
N03	C13	H3	119.9°	119.6°
C11	C05	C09	119.3°	118.2°
C11	C05	C06	119.5°	120.9°
C05	C11	H2	120.0°	120.5°
C13	C09	C05	120.6°	119.0°
C09	C13	H3	119.9°	119.6°
C13	C09	H9	119.7°	120.5°
C09	C05	C06	121.2°	120.9°
C05	C09	H9	119.7°	120.5°
C05	C06	C12	120.5°	120.9°
C05	C06	C10	120.6°	120.9°
C06	C12	C16	121.3°	119.0°
C12	C06	C10	118.8°	118.2°
C06	C12	H10	119.3°	120.5°
C12	C16	N04	119.6°	120.9°
C16	C12	H10	119.3°	120.5°
C12	C16	H12	120.2°	119.6°
C06	C10	C14	119.8°	119.1°
C06	C10	H1	120.1°	120.5°
C16	N04	C14	119.6°	122.1°
C16	N04	C08	119.7°	119.0°
N04	C16	H12	120.2°	119.6°
C10	C14	N04	120.8°	120.8°
C14	C10	H1	120.1°	120.5°
C10	C14	H4	119.6°	119.6°
C14	N04	C08	120.7°	119.0°
N04	C14	H4	119.6°	119.6°
N04	C08	C18	114.3°	109.5°
N04	C08	H7	108.2°	109.4°
N04	C08	H8	108.2°	109.4°
C18	C08	H7	108.2°	109.5°
C18	C08	H8	108.2°	109.5°
C08	C18	H16	109.5°	109.4°
C08	C18	H17	109.4°	109.4°
C08	C18	H18	109.5°	109.4°
H5	C07	H6	109.5°	109.4°
H7	C08	H8	109.5°	109.5°
H13	C17	H14	109.5°	109.4°
H13	C17	H15	109.5°	109.5°
H14	C17	H15	109.5°	109.5°
H16	C18	H17	109.5°	109.5°
H16	C18	H18	109.5°	109.5°
H17	C18	H18	109.5°	109.5°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
C17	C07	N03	H5	119.3°	120.1°
C17	C07	N03	H6	119.3°	120.0°
C17	C07	N03	C15	96.5°	90.0°
C17	C07	N03	C13	81.4°	89.4°
C17	C07	H5	H6	122.2°	120.0°
C07	C17	H13	H14	120.0°	119.9°
C07	C17	H13	H15	120.0°	120.0°
C07	C17	H14	H15	120.0°	120.0°
C07	N03	C15	C13	177.9°	179.4°
C07	N03	C15	C11	178.7°	180.0°
C07	N03	C13	C09	178.7°	179.7°
C07	N03	C13	H3	1.3°	0.3°
N03	C07	H5	H6	122.1°	119.9°
C07	N03	C15	H11	1.3°	0.6°
N03	C07	C17	H13	180.0°	180.0°
N03	C07	C17	H14	60.0°	60.1°
N03	C07	C17	H15	60.0°	60.0°
N03	C15	C11	H11	180.0°	179.4°
N03	C15	C11	C05	0.4°	0.0°
C15	N03	C13	C09	0.9°	0.9°
N03	C15	C11	H2	179.6°	179.8°
C15	N03	C13	H3	179.2°	179.7°
C15	N03	C07	H5	22.8°	30.0°
C15	N03	C07	H6	144.2°	150.0°
C11	C15	N03	C13	0.8°	0.6°
C15	C11	C05	H2	180.0°	179.7°
C15	C11	C05	C09	0.0°	0.3°
C15	C11	C05	C06	178.5°	179.7°
N03	C13	C09	H3	180.0°	179.4°
N03	C13	C09	C05	0.5°	0.7°
C13	N03	C07	H5	159.4°	150.5°
C13	N03	C07	H6	37.9°	30.6°
N03	C13	C09	H9	179.5°	179.4°
C13	N03	C15	H11	179.2°	180.0°
C11	C05	C09	C13	0.0°	0.1°
C11	C05	C09	C06	178.5°	179.9°
C11	C05	C06	C12	22.3°	0.0°
C11	C05	C06	C10	154.1°	180.0°
C11	C05	C09	H9	180.0°	180.0°
C05	C11	C15	H11	179.6°	179.4°
C13	C09	C05	H9	180.0°	180.0°
C13	C09	C05	C06	178.4°	180.0°
C09	C05	C06	C12	159.2°	180.0°
C09	C05	C06	C10	24.3°	0.1°
C09	C05	C11	H2	180.0°	180.0°
C05	C09	C13	H3	179.5°	180.0°
C05	C06	C12	C10	176.6°	180.0°
C05	C06	C12	C16	179.0°	180.0°
C05	C06	C10	C14	179.0°	180.0°
C05	C06	C10	H1	1.0°	0.3°
C06	C05	C11	H2	1.5°	0.1°
C06	C05	C09	H9	1.5°	0.1°
C05	C06	C12	H10	0.9°	0.0°
C06	C12	C16	H10	180.0°	180.0°
C06	C12	C16	N04	1.4°	0.3°
C12	C06	C10	C14	2.4°	0.0°
C12	C06	C10	H1	177.6°	179.7°
C06	C12	C16	H12	178.6°	180.0°
C16	C12	C06	C10	2.5°	0.0°
C12	C16	N04	H12	180.0°	179.7°
C12	C16	N04	C14	0.3°	0.5°
C12	C16	N04	C08	179.2°	180.0°
C06	C10	C14	H1	180.0°	179.7°
C06	C10	C14	N04	1.3°	0.2°
C06	C10	C14	H4	178.7°	179.7°
C10	C06	C12	H10	177.5°	180.0°
C16	N04	C14	C10	0.2°	0.5°
C16	N04	C14	C08	178.9°	179.5°
C16	N04	C08	C18	105.0°	90.0°
C16	N04	C14	H4	179.8°	179.4°
C16	N04	C08	H7	15.8°	30.0°
C16	N04	C08	H8	134.3°	150.0°
N04	C16	C12	H10	178.6°	179.7°
C10	C14	N04	H4	180.0°	180.0°
C10	C14	N04	C08	179.1°	180.0°
C14	N04	C08	C18	76.1°	90.5°
N04	C14	C10	H1	178.7°	179.9°
C14	N04	C08	H7	163.2°	149.5°
C14	N04	C08	H8	44.6°	29.5°
C14	N04	C16	H12	179.7°	179.7°
N04	C08	C18	H7	120.7°	120.0°
N04	C08	C18	H8	120.7°	119.9°
C08	N04	C14	H4	0.9°	0.0°
N04	C08	H7	H8	117.8°	119.9°
C08	N04	C16	H12	0.8°	0.3°
N04	C08	C18	H16	180.0°	60.0°
N04	C08	C18	H17	60.0°	60.0°
N04	C08	C18	H18	60.0°	180.0°
C18	C08	H7	H8	117.8°	120.1°
C08	C18	H16	H17	120.0°	120.0°
C08	C18	H16	H18	120.0°	119.9°
C08	C18	H17	H18	120.0°	120.0°
H1	C10	C14	H4	1.3°	0.0°
H2	C11	C15	H11	0.4°	0.4°
H3	C13	C09	H9	0.4°	0.0°
H5	C07	C17	H13	60.7°	59.9°
H5	C07	C17	H14	59.3°	60.0°
H5	C07	C17	H15	179.3°	180.0°
H6	C07	C17	H13	60.8°	60.1°
H6	C07	C17	H14	179.2°	180.0°
H6	C07	C17	H15	59.2°	60.0°
H7	C08	C18	H16	59.3°	60.0°
H7	C08	C18	H17	179.3°	180.0°
H7	C08	C18	H18	60.7°	60.0°
H8	C08	C18	H16	59.3°	180.0°
H8	C08	C18	H17	60.7°	59.9°
H8	C08	C18	H18	179.3°	60.1°
H10	C12	C16	H12	1.5°	0.0°
H13	C17	H14	H15	120.0°	120.0°
H16	C18	H17	H18	120.0°	120.0°

Release date:	2024-04-17
Definition date:	2023-04-11
Last modified:	2024-04-12
Release status:	REL
Processing site:	PDBJ
Derived from:	8ISG