3H6

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C14	N15	sing	1.34Å	1.38Å	Aromatic
C14	C13	doub	1.38Å	1.41Å	Aromatic
O01	C02	doub	1.22Å	1.24Å
N15	N16	sing	1.40Å	1.38Å	Aromatic
C13	C02	sing	1.47Å	1.52Å
C13	C17	sing	1.47Å	1.41Å	Aromatic
C02	N03	sing	1.35Å	1.43Å
N16	C17	doub	1.31Å	1.37Å	Aromatic
C10	C09	doub	1.38Å	1.40Å	Aromatic
C10	C11	sing	1.39Å	1.46Å	Aromatic
N12	C11	sing	1.38Å	1.39Å	Aromatic
N12	C04	sing	1.36Å	1.36Å	Aromatic
C09	C08	sing	1.39Å	1.43Å	Aromatic
C11	C06	doub	1.40Å	1.39Å	Aromatic
C17	C18	sing	1.48Å	1.35Å
C04	N03	sing	1.38Å	1.38Å
C04	N05	doub	1.31Å	1.36Å	Aromatic
C08	C07	doub	1.38Å	1.41Å	Aromatic
C06	N05	sing	1.36Å	1.37Å	Aromatic
C06	C07	sing	1.40Å	1.43Å	Aromatic
C19	C18	doub	1.39Å	1.42Å	Aromatic
C19	C20	sing	1.38Å	1.41Å	Aromatic
C18	C24	sing	1.39Å	1.36Å	Aromatic
C20	C21	doub	1.39Å	1.38Å	Aromatic
C24	C23	doub	1.38Å	1.44Å	Aromatic
C21	C23	sing	1.39Å	1.39Å	Aromatic
C21	F22	sing	1.35Å	1.35Å
C14	H1	sing	1.08Å	1.08Å
C10	H2	sing	1.08Å	1.08Å
N12	H3	sing	0.97Å	1.00Å
N03	H4	sing	0.97Å	1.00Å
C07	H6	sing	1.08Å	1.08Å
C08	H7	sing	1.08Å	1.08Å
C09	H8	sing	1.08Å	1.08Å
N15	H9	sing	0.97Å	1.00Å
C19	H10	sing	1.08Å	1.08Å
C20	H11	sing	1.08Å	1.08Å
C23	H12	sing	1.08Å	1.08Å
C24	H13	sing	1.08Å	1.08Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
N15	C14	C13	108.3°	107.9°
C14	N15	N16	108.1°	109.7°
N15	C14	H1	125.8°	126.1°
C14	N15	H9	126.0°	125.1°
C14	C13	C02	125.5°	126.8°
C14	C13	C17	106.4°	106.4°
C13	C14	H1	125.9°	126.1°
O01	C02	C13	118.4°	120.0°
O01	C02	N03	118.2°	120.0°
N15	N16	C17	109.1°	109.1°
N16	N15	H9	126.0°	125.2°
C02	C13	C17	128.1°	126.8°
C13	C02	N03	123.4°	120.0°
C13	C17	N16	108.2°	106.9°
C13	C17	C18	124.0°	126.5°
C02	N03	C04	117.3°	120.0°
C02	N03	H4	121.4°	120.0°
N16	C17	C18	127.8°	126.5°
C09	C10	C11	119.6°	119.8°
C10	C09	C08	120.5°	120.5°
C09	C10	H2	120.2°	120.1°
C10	C09	H8	119.7°	119.8°
C10	C11	N12	133.5°	133.9°
C10	C11	C06	119.2°	120.0°
C11	C10	H2	120.2°	120.1°
C11	N12	C04	107.8°	107.3°
N12	C11	C06	107.3°	106.1°
C11	N12	H3	126.1°	126.3°
N12	C04	N03	128.3°	125.1°
N12	C04	N05	108.8°	109.9°
C04	N12	H3	126.1°	126.4°
C09	C08	C07	119.8°	120.5°
C09	C08	H7	120.1°	119.8°
C08	C09	H8	119.7°	119.8°
C11	C06	N05	107.3°	107.1°
C11	C06	C07	121.3°	119.5°
C17	C18	C19	119.1°	120.2°
C17	C18	C24	120.4°	120.1°
N03	C04	N05	122.9°	125.1°
C04	N03	H4	121.4°	120.0°
C04	N05	C06	108.7°	109.7°
C08	C07	C06	119.6°	119.8°
C08	C07	H6	120.2°	120.1°
C07	C08	H7	120.1°	119.7°
N05	C06	C07	131.4°	133.4°
C06	C07	H6	120.2°	120.1°
C18	C19	C20	119.2°	120.0°
C19	C18	C24	120.5°	119.7°
C18	C19	H10	120.4°	120.0°
C19	C20	C21	120.4°	120.1°
C20	C19	H10	120.4°	120.0°
C19	C20	H11	119.8°	120.0°
C18	C24	C23	120.0°	119.9°
C18	C24	H13	120.0°	120.0°
C20	C21	C23	120.3°	120.2°
C20	C21	F22	119.2°	119.9°
C21	C20	H11	119.8°	120.0°
C24	C23	C21	119.6°	120.1°
C24	C23	H12	120.2°	120.0°
C23	C24	H13	120.0°	120.1°
C23	C21	F22	120.4°	119.9°
C21	C23	H12	120.2°	119.9°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
N15	C14	C13	H1	180.0°	180.0°
C14	N15	N16	H9	180.0°	179.9°
N15	C14	C13	C02	180.0°	180.0°
N15	C14	C13	C17	0.1°	0.3°
C14	N15	N16	C17	0.3°	0.0°
C14	C13	C02	O01	8.1°	174.3°
C13	C14	N15	N16	0.1°	0.2°
C14	C13	C02	C17	179.9°	179.7°
C14	C13	C02	N03	172.2°	5.6°
C14	C13	C17	N16	0.2°	0.3°
C14	C13	C17	C18	179.7°	179.8°
C13	C14	N15	H9	179.9°	180.0°
O01	C02	C13	N03	179.7°	179.9°
O01	C02	C13	C17	171.8°	5.4°
O01	C02	N03	C04	1.6°	0.0°
O01	C02	N03	H4	178.3°	179.9°
N15	N16	C17	C13	0.3°	0.2°
N15	N16	C17	C18	179.7°	179.9°
N16	N15	C14	H1	179.9°	179.9°
C02	C13	C17	N16	179.8°	180.0°
C02	C13	C17	C18	0.2°	0.0°
C13	C02	N03	C04	178.7°	179.9°
C02	C13	C14	H1	0.0°	0.0°
C13	C02	N03	H4	1.3°	0.0°
C17	C13	C02	N03	7.8°	174.6°
C13	C17	N16	C18	180.0°	179.9°
C13	C17	C18	C19	62.3°	44.1°
C13	C17	C18	C24	116.8°	136.3°
C17	C13	C14	H1	180.0°	179.8°
C02	N03	C04	N12	86.2°	0.0°
C02	N03	C04	H4	180.0°	179.9°
C02	N03	C04	N05	91.9°	179.9°
N16	C17	C18	C19	117.7°	135.9°
N16	C17	C18	C24	63.2°	43.8°
C17	N16	N15	H9	179.7°	179.8°
C09	C10	C11	H2	180.0°	180.0°
C09	C10	C11	N12	179.9°	179.7°
C10	C09	C08	H8	180.0°	180.0°
C09	C10	C11	C06	0.1°	0.0°
C10	C09	C08	C07	0.1°	0.0°
C10	C09	C08	H7	179.9°	180.0°
C10	C11	N12	C06	179.9°	179.7°
C10	C11	N12	C04	179.7°	179.7°
C11	C10	C09	C08	0.1°	0.0°
C10	C11	C06	N05	180.0°	179.7°
C10	C11	C06	C07	0.3°	0.0°
C10	C11	N12	H3	0.3°	0.3°
C11	C10	C09	H8	179.9°	179.9°
C11	N12	C04	H3	180.0°	180.0°
C11	N12	C04	N03	179.0°	179.9°
C11	N12	C04	N05	0.6°	0.0°
N12	C11	C06	N05	0.0°	0.0°
N12	C11	C06	C07	179.7°	179.7°
N12	C11	C10	H2	0.1°	0.4°
C04	N12	C11	C06	0.4°	0.0°
N12	C04	N03	N05	178.1°	179.9°
N12	C04	N05	C06	0.6°	0.0°
N12	C04	N03	H4	93.8°	180.0°
C09	C08	C07	H7	180.0°	180.0°
C09	C08	C07	C06	0.1°	0.0°
C08	C09	C10	H2	179.9°	180.0°
C09	C08	C07	H6	179.9°	180.0°
C11	C06	N05	C04	0.4°	0.0°
C11	C06	C07	C08	0.3°	0.0°
C11	C06	N05	C07	179.7°	179.6°
C06	C11	C10	H2	179.9°	180.0°
C06	C11	N12	H3	179.6°	180.0°
C11	C06	C07	H6	179.7°	180.0°
C17	C18	C19	C24	179.1°	179.7°
C17	C18	C19	C20	178.8°	180.0°
C17	C18	C24	C23	178.9°	179.8°
C17	C18	C19	H10	1.2°	0.0°
C17	C18	C24	H13	1.1°	0.1°
N03	C04	N05	C06	179.1°	179.9°
N03	C04	N12	H3	1.1°	0.1°
C04	N05	C06	C07	180.0°	179.6°
N05	C04	N12	H3	179.4°	180.0°
N05	C04	N03	H4	88.1°	0.1°
C08	C07	C06	N05	179.9°	179.6°
C08	C07	C06	H6	180.0°	179.9°
C07	C08	C09	H8	179.9°	180.0°
N05	C06	C07	H6	0.1°	0.4°
C06	C07	C08	H7	179.9°	179.9°
C18	C19	C20	H10	180.0°	180.0°
C18	C19	C20	C21	0.3°	0.0°
C19	C18	C24	C23	0.2°	0.6°
C18	C19	C20	H11	179.7°	179.9°
C19	C18	C24	H13	179.8°	179.7°
C20	C19	C18	C24	0.3°	0.3°
C19	C20	C21	H11	180.0°	180.0°
C19	C20	C21	C23	0.2°	0.0°
C19	C20	C21	F22	179.9°	180.0°
C18	C24	C23	H13	180.0°	179.7°
C18	C24	C23	C21	0.1°	0.6°
C24	C18	C19	H10	179.7°	179.7°
C18	C24	C23	H12	180.0°	179.7°
C20	C21	C23	C24	0.1°	0.3°
C20	C21	C23	F22	179.6°	180.0°
C21	C20	C19	H10	179.7°	180.0°
C20	C21	C23	H12	179.9°	180.0°
C24	C23	C21	H12	180.0°	179.7°
C24	C23	C21	F22	179.7°	179.7°
C23	C21	C20	H11	179.8°	179.9°
C21	C23	C24	H13	180.0°	179.7°
F22	C21	C20	H11	0.2°	0.0°
F22	C21	C23	H12	0.3°	0.0°
H1	C14	N15	H9	0.2°	0.0°
H2	C10	C09	H8	0.1°	0.0°
H6	C07	C08	H7	0.1°	0.0°
H7	C08	C09	H8	0.1°	0.0°
H10	C19	C20	H11	0.3°	0.0°
H12	C23	C24	H13	0.0°	0.1°

Release date:	2015-04-08
Definition date:	2014-08-19
Last modified:	2015-04-03
Release status:	REL
Processing site:	RCSB
Derived from:	4W5C