1T4

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C19	C17	sing	1.51Å	1.51Å
C17	N1	sing	1.35Å	1.35Å
C17	O18	doub	1.21Å	1.23Å
N1	C2	sing	1.36Å	1.39Å
C2	C3	doub	1.32Å	1.42Å	Aromatic
C2	C1	sing	1.47Å	1.42Å	Aromatic
C3	C4	sing	1.47Å	1.41Å	Aromatic
C14	C1	doub	1.31Å	1.41Å	Aromatic
C14	C13	sing	1.48Å	1.38Å	Aromatic
C1	C6	sing	1.48Å	1.40Å	Aromatic
C4	C5	doub	1.31Å	1.41Å	Aromatic
C13	C12	doub	1.31Å	1.38Å	Aromatic
C6	C5	sing	1.47Å	1.42Å	Aromatic
C6	C7	doub	1.30Å	1.38Å	Aromatic
C5	C16	sing	1.47Å	1.40Å	Aromatic
C12	C7	sing	1.48Å	1.40Å	Aromatic
C12	C11	sing	1.47Å	1.39Å	Aromatic
C7	C8	sing	1.47Å	1.40Å	Aromatic
C16	C15	doub	1.32Å	1.40Å	Aromatic
C11	C10	doub	1.32Å	1.40Å	Aromatic
C8	C15	sing	1.47Å	1.41Å	Aromatic
C8	C9	doub	1.31Å	1.40Å	Aromatic
C10	C9	sing	1.47Å	1.39Å	Aromatic
C3	H1	sing	1.08Å	1.08Å
C4	H2	sing	1.08Å	1.08Å
C9	H3	sing	1.08Å	1.08Å
C10	H4	sing	1.08Å	1.08Å
C11	H5	sing	1.08Å	1.08Å
C13	H6	sing	1.08Å	1.08Å
C14	H7	sing	1.08Å	1.08Å
C15	H8	sing	1.08Å	1.08Å
C16	H9	sing	1.08Å	1.08Å
N1	H10	sing	0.97Å	1.00Å
C19	H11	sing	1.09Å	1.10Å
C19	H12	sing	1.09Å	1.10Å
C19	H13	sing	1.09Å	1.10Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C19	C17	N1	121.7°	120.0°
C19	C17	O18	119.3°	120.0°
C17	C19	H11	109.5°	109.5°
C17	C19	H12	109.5°	109.4°
C17	C19	H13	109.5°	109.5°
N1	C17	O18	118.9°	120.0°
C17	N1	C2	120.5°	120.0°
C17	N1	H10	119.7°	120.0°
N1	C2	C3	118.0°	120.3°
N1	C2	C1	119.5°	120.3°
C2	N1	H10	119.7°	120.0°
C3	C2	C1	118.7°	119.4°
C2	C3	C4	121.0°	122.8°
C2	C3	H1	119.5°	118.6°
C2	C1	C14	120.9°	122.7°
C2	C1	C6	119.9°	117.6°
C3	C4	C5	120.1°	122.0°
C4	C3	H1	119.5°	118.5°
C3	C4	H2	119.9°	119.0°
C1	C14	C13	121.9°	120.0°
C14	C1	C6	119.2°	119.8°
C1	C14	H7	119.0°	120.0°
C14	C13	C12	118.1°	120.1°
C14	C13	H6	120.9°	119.9°
C13	C14	H7	119.1°	120.0°
C1	C6	C5	121.3°	119.2°
C1	C6	C7	119.1°	120.2°
C4	C5	C6	118.9°	119.0°
C4	C5	C16	120.5°	121.8°
C5	C4	H2	119.9°	119.0°
C13	C12	C7	121.3°	119.7°
C13	C12	C11	118.9°	122.7°
C12	C13	H6	120.9°	120.0°
C5	C6	C7	119.6°	120.6°
C6	C5	C16	120.7°	119.2°
C6	C7	C12	120.3°	120.3°
C6	C7	C8	119.4°	120.6°
C5	C16	C15	119.8°	120.3°
C5	C16	H9	120.1°	119.9°
C7	C12	C11	119.7°	117.6°
C12	C7	C8	120.3°	119.2°
C12	C11	C10	120.6°	119.4°
C12	C11	H5	119.7°	120.3°
C7	C8	C15	121.8°	119.2°
C7	C8	C9	119.0°	119.0°
C16	C15	C8	118.7°	120.3°
C16	C15	H8	120.6°	119.9°
C15	C16	H9	120.1°	119.9°
C11	C10	C9	119.1°	122.8°
C11	C10	H4	120.4°	118.6°
C10	C11	H5	119.7°	120.3°
C15	C8	C9	119.2°	121.8°
C8	C15	H8	120.6°	119.9°
C8	C9	C10	121.3°	122.0°
C8	C9	H3	119.4°	119.0°
C10	C9	H3	119.4°	119.0°
C9	C10	H4	120.4°	118.6°
H11	C19	H12	109.5°	109.5°
H11	C19	H13	109.4°	109.5°
H12	C19	H13	109.5°	109.5°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
C19	C17	N1	O18	177.1°	180.0°
C19	C17	N1	C2	124.0°	174.2°
C19	C17	N1	H10	56.0°	5.7°
C17	C19	H11	H12	120.0°	120.0°
C17	C19	H11	H13	120.0°	120.0°
C17	C19	H12	H13	120.0°	120.0°
C17	N1	C2	H10	180.0°	179.9°
C17	N1	C2	C3	166.0°	25.3°
C17	N1	C2	C1	8.1°	154.5°
N1	C17	C19	H11	177.1°	0.0°
N1	C17	C19	H12	62.9°	120.0°
N1	C17	C19	H13	57.2°	120.0°
O18	C17	N1	C2	53.2°	5.8°
O18	C17	N1	H10	126.8°	174.3°
O18	C17	C19	H11	0.0°	180.0°
O18	C17	C19	H12	120.0°	60.0°
O18	C17	C19	H13	120.0°	60.0°
N1	C2	C3	C1	158.2°	179.9°
N1	C2	C3	C4	155.6°	179.9°
N1	C2	C1	C14	24.3°	0.4°
N1	C2	C1	C6	156.9°	180.0°
N1	C2	C3	H1	24.4°	0.0°
C2	C3	C4	H1	180.0°	180.0°
C3	C2	C1	C14	177.9°	179.7°
C3	C2	C1	C6	0.9°	0.1°
C2	C3	C4	C5	2.1°	0.0°
C2	C3	C4	H2	177.9°	179.9°
C3	C2	N1	H10	13.9°	154.5°
C1	C2	C3	C4	2.5°	0.0°
C2	C1	C14	C6	178.8°	179.7°
C2	C1	C14	C13	180.0°	179.8°
C2	C1	C6	C5	1.0°	0.1°
C2	C1	C6	C7	178.4°	180.0°
C1	C2	C3	H1	177.5°	179.9°
C2	C1	C14	H7	0.1°	0.3°
C1	C2	N1	H10	171.9°	25.6°
C3	C4	C5	H2	180.0°	179.9°
C3	C4	C5	C6	0.1°	0.0°
C3	C4	C5	C16	179.2°	180.0°
C1	C14	C13	H7	180.0°	179.4°
C1	C14	C13	C12	0.6°	0.6°
C14	C1	C6	C5	179.9°	179.8°
C14	C1	C6	C7	2.7°	0.3°
C1	C14	C13	H6	179.4°	179.7°
C13	C14	C1	C6	1.2°	0.6°
C14	C13	C12	H6	180.0°	179.7°
C14	C13	C12	C7	0.8°	0.3°
C14	C13	C12	C11	178.5°	179.7°
C1	C6	C5	C4	1.5°	0.1°
C1	C6	C5	C7	177.3°	179.9°
C1	C6	C5	C16	179.2°	180.0°
C1	C6	C7	C12	2.5°	0.0°
C1	C6	C7	C8	178.6°	180.0°
C6	C1	C14	H7	178.8°	180.0°
C4	C5	C6	C16	179.3°	179.9°
C4	C5	C6	C7	178.8°	180.0°
C4	C5	C16	C15	179.4°	180.0°
C5	C4	C3	H1	177.9°	180.0°
C4	C5	C16	H9	0.6°	0.0°
C13	C12	C7	C6	0.7°	0.0°
C13	C12	C7	C11	179.3°	180.0°
C13	C12	C7	C8	179.7°	180.0°
C13	C12	C11	C10	179.7°	180.0°
C13	C12	C11	H5	0.3°	0.0°
C12	C13	C14	H7	179.4°	180.0°
C5	C6	C7	C12	179.9°	179.9°
C5	C6	C7	C8	1.2°	0.1°
C6	C5	C16	C15	1.3°	0.0°
C6	C5	C4	H2	179.9°	179.9°
C6	C5	C16	H9	178.8°	179.9°
C7	C6	C5	C16	1.8°	0.1°
C6	C7	C12	C8	178.9°	180.0°
C6	C7	C12	C11	179.9°	180.0°
C6	C7	C8	C15	0.1°	0.1°
C6	C7	C8	C9	178.8°	179.9°
C5	C16	C15	H9	180.0°	180.0°
C5	C16	C15	C8	0.0°	0.0°
C16	C5	C4	H2	0.8°	0.0°
C5	C16	C15	H8	180.0°	180.0°
C7	C12	C11	C10	1.0°	0.1°
C12	C7	C8	C15	178.8°	180.0°
C12	C7	C8	C9	0.1°	0.0°
C7	C12	C11	H5	179.0°	180.0°
C7	C12	C13	H6	179.2°	180.0°
C11	C12	C7	C8	1.0°	0.0°
C12	C11	C10	H5	180.0°	179.9°
C12	C11	C10	C9	0.2°	0.1°
C12	C11	C10	H4	179.8°	180.0°
C11	C12	C13	H6	1.5°	0.0°
C7	C8	C15	C16	0.7°	0.0°
C7	C8	C15	C9	178.7°	180.0°
C7	C8	C9	C10	1.3°	0.0°
C7	C8	C9	H3	178.6°	180.0°
C7	C8	C15	H8	179.3°	180.0°
C16	C15	C8	H8	180.0°	180.0°
C16	C15	C8	C9	179.4°	180.0°
C11	C10	C9	C8	1.3°	0.0°
C11	C10	C9	H4	180.0°	179.9°
C11	C10	C9	H3	178.6°	179.9°
C15	C8	C9	C10	180.0°	180.0°
C15	C8	C9	H3	0.1°	0.0°
C8	C15	C16	H9	180.0°	180.0°
C8	C9	C10	H3	180.0°	179.9°
C8	C9	C10	H4	178.6°	179.9°
C9	C8	C15	H8	0.6°	0.0°
C9	C10	C11	H5	179.8°	180.0°
H1	C3	C4	H2	2.1°	0.1°
H3	C9	C10	H4	1.4°	0.0°
H4	C10	C11	H5	0.2°	0.1°
H6	C13	C14	H7	0.6°	0.3°
H8	C15	C16	H9	0.1°	0.0°
H11	C19	H12	H13	119.9°	120.0°

Release date:	2014-05-21
Definition date:	2013-05-25
Last modified:	2024-09-27
Release status:	REL
Processing site:	RCSB
Derived from:	4KKY