3RC

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C18	C19	doub	1.38Å	1.41Å	Aromatic
C18	C17	sing	1.38Å	1.41Å	Aromatic
C19	C20	sing	1.38Å	1.41Å	Aromatic
C17	C16	doub	1.38Å	1.41Å	Aromatic
C20	C21	doub	1.38Å	1.41Å	Aromatic
C16	C21	sing	1.38Å	1.41Å	Aromatic
C16	C15	sing	1.51Å	1.50Å
C1	C4	doub	1.38Å	1.41Å	Aromatic
C1	C2	sing	1.39Å	1.41Å	Aromatic
C4	C5	sing	1.39Å	1.42Å	Aromatic
C2	N3	doub	1.32Å	1.34Å	Aromatic
C15	N13	sing	1.46Å	1.47Å
C14	N13	sing	1.35Å	1.35Å	Aromatic
C14	C10	doub	1.36Å	1.37Å	Aromatic
N3	C6	sing	1.33Å	1.35Å	Aromatic
C5	C6	doub	1.41Å	1.43Å	Aromatic
C5	C9	sing	1.47Å	1.48Å	Aromatic
N13	N12	sing	1.29Å	1.28Å	Aromatic
C6	N7	sing	1.37Å	1.36Å	Aromatic
C10	C9	sing	1.48Å	1.49Å
C10	N11	sing	1.35Å	1.35Å	Aromatic
C9	C8	doub	1.35Å	1.36Å	Aromatic
N12	N11	doub	1.29Å	1.29Å	Aromatic
N7	C8	sing	1.37Å	1.36Å	Aromatic
C1	H1	sing	1.08Å	1.08Å
C2	H2	sing	1.08Å	1.08Å
C4	H3	sing	1.08Å	1.08Å
N7	H4	sing	0.97Å	1.00Å
C8	H5	sing	1.08Å	1.08Å
C14	H6	sing	1.08Å	1.08Å
C15	H7	sing	1.09Å	1.10Å
C15	H8	sing	1.09Å	1.10Å
C17	H9	sing	1.08Å	1.08Å
C18	H10	sing	1.08Å	1.08Å
C19	H11	sing	1.08Å	1.08Å
C20	H12	sing	1.08Å	1.08Å
C21	H13	sing	1.08Å	1.08Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C19	C18	C17	119.9°	120.0°
C18	C19	C20	120.2°	120.0°
C19	C18	H10	120.0°	120.0°
C18	C19	H11	119.9°	120.0°
C18	C17	C16	120.0°	120.0°
C18	C17	H9	120.0°	120.0°
C17	C18	H10	120.0°	120.0°
C19	C20	C21	119.7°	120.0°
C20	C19	H11	119.9°	120.0°
C19	C20	H12	120.1°	120.0°
C17	C16	C21	120.2°	120.0°
C17	C16	C15	119.9°	120.0°
C16	C17	H9	120.0°	120.0°
C20	C21	C16	119.9°	120.0°
C21	C20	H12	120.1°	119.9°
C20	C21	H13	120.1°	120.0°
C21	C16	C15	119.9°	120.0°
C16	C21	H13	120.0°	120.0°
C16	C15	N13	109.2°	109.5°
C16	C15	H7	109.6°	109.4°
C16	C15	H8	109.6°	109.5°
C4	C1	C2	119.0°	119.4°
C1	C4	C5	119.1°	118.0°
C4	C1	H1	120.5°	120.3°
C1	C4	H3	120.5°	121.0°
C1	C2	N3	120.9°	121.5°
C2	C1	H1	120.5°	120.3°
C1	C2	H2	119.6°	119.3°
C4	C5	C6	118.6°	119.6°
C4	C5	C9	135.8°	134.3°
C5	C4	H3	120.4°	120.9°
C2	N3	C6	122.6°	121.7°
N3	C2	H2	119.5°	119.2°
C15	N13	C14	125.7°	125.8°
C15	N13	N12	125.8°	125.8°
N13	C15	H7	109.6°	109.5°
N13	C15	H8	109.5°	109.5°
N13	C14	C10	106.2°	106.0°
C14	N13	N12	108.5°	108.4°
N13	C14	H6	126.9°	127.0°
C14	C10	C9	128.5°	126.9°
C14	C10	N11	105.7°	106.2°
C10	C14	H6	126.9°	127.0°
N3	C6	C5	119.7°	119.8°
N3	C6	N7	133.0°	133.0°
C6	C5	C9	105.6°	106.2°
C5	C6	N7	107.3°	107.2°
C5	C9	C10	129.0°	126.7°
C5	C9	C8	106.0°	106.6°
N13	N12	N11	110.4°	110.5°
C6	N7	C8	110.6°	110.2°
C6	N7	H4	124.7°	124.9°
C9	C10	N11	125.8°	126.9°
C10	C9	C8	125.0°	126.7°
C10	N11	N12	109.2°	108.8°
C9	C8	N7	110.6°	109.8°
C9	C8	H5	124.7°	125.1°
C8	N7	H4	124.7°	124.9°
N7	C8	H5	124.7°	125.1°
H7	C15	H8	109.5°	109.4°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
C19	C18	C17	H10	180.0°	179.9°
C18	C19	C20	H11	180.0°	180.0°
C19	C18	C17	C16	0.1°	0.1°
C18	C19	C20	C21	0.0°	0.1°
C19	C18	C17	H9	179.9°	180.0°
C18	C19	C20	H12	180.0°	180.0°
C17	C18	C19	C20	0.0°	0.1°
C18	C17	C16	H9	180.0°	179.9°
C18	C17	C16	C21	0.1°	0.0°
C18	C17	C16	C15	179.8°	179.7°
C17	C18	C19	H11	180.0°	179.9°
C19	C20	C21	H12	180.0°	179.9°
C19	C20	C21	C16	0.0°	0.1°
C20	C19	C18	H10	180.0°	180.0°
C19	C20	C21	H13	180.0°	179.8°
C17	C16	C21	C20	0.1°	0.0°
C17	C16	C21	C15	180.0°	179.7°
C17	C16	C15	N13	93.9°	89.8°
C17	C16	C15	H7	146.1°	150.2°
C17	C16	C15	H8	26.0°	30.3°
C16	C17	C18	H10	179.9°	180.0°
C17	C16	C21	H13	179.9°	179.8°
C20	C21	C16	H13	180.0°	179.7°
C20	C21	C16	C15	179.9°	179.7°
C21	C20	C19	H11	180.0°	179.9°
C21	C16	C15	N13	86.0°	90.0°
C21	C16	C15	H7	33.9°	30.1°
C21	C16	C15	H8	154.0°	150.0°
C21	C16	C17	H9	179.9°	179.9°
C16	C21	C20	H12	180.0°	180.0°
C16	C15	N13	H7	120.0°	120.0°
C16	C15	N13	H8	120.0°	120.0°
C16	C15	N13	C14	107.3°	125.3°
C16	C15	N13	N12	72.8°	54.9°
C16	C15	H7	H8	120.1°	119.9°
C15	C16	C17	H9	0.2°	0.2°
C15	C16	C21	H13	0.1°	0.1°
C4	C1	C2	H1	180.0°	179.8°
C1	C4	C5	H3	180.0°	179.9°
C4	C1	C2	N3	0.1°	0.0°
C1	C4	C5	C6	0.0°	0.1°
C1	C4	C5	C9	179.7°	180.0°
C4	C1	C2	H2	179.9°	180.0°
C2	C1	C4	C5	0.1°	0.0°
C1	C2	N3	H2	180.0°	180.0°
C1	C2	N3	C6	0.0°	0.0°
C2	C1	C4	H3	179.9°	180.0°
C4	C5	C6	N3	0.1°	0.1°
C4	C5	C6	C9	179.8°	180.0°
C4	C5	C6	N7	180.0°	180.0°
C4	C5	C9	C10	0.4°	0.0°
C4	C5	C9	C8	180.0°	180.0°
C5	C4	C1	H1	179.9°	179.7°
C2	N3	C6	C5	0.1°	0.0°
C2	N3	C6	N7	180.0°	180.0°
N3	C2	C1	H1	179.9°	179.8°
C15	N13	C14	N12	179.9°	179.8°
C15	N13	C14	C10	179.9°	179.8°
C15	N13	N12	N11	179.9°	180.0°
C15	N13	C14	H6	0.1°	0.2°
N13	C15	H7	H8	120.1°	120.0°
N13	C14	C10	H6	180.0°	179.6°
N13	C14	C10	C9	179.6°	179.9°
N13	C14	C10	N11	0.0°	0.4°
C14	N13	N12	N11	0.0°	0.2°
C14	N13	C15	H7	132.8°	114.7°
C14	N13	C15	H8	12.7°	5.3°
C14	C10	C9	C5	0.1°	179.7°
C10	C14	N13	N12	0.0°	0.4°
C14	C10	C9	N11	179.5°	179.6°
C14	C10	C9	C8	179.4°	0.4°
C14	C10	N11	N12	0.0°	0.2°
N3	C6	C5	N7	179.9°	179.9°
N3	C6	C5	C9	179.7°	180.0°
N3	C6	N7	C8	179.8°	179.9°
C6	N3	C2	H2	180.0°	180.0°
N3	C6	N7	H4	0.2°	0.0°
C6	C5	C9	C10	179.3°	180.0°
C6	C5	C9	C8	0.2°	0.0°
C5	C6	N7	C8	0.1°	0.0°
C6	C5	C4	H3	180.0°	180.0°
C5	C6	N7	H4	179.9°	180.0°
C9	C5	C6	N7	0.2°	0.0°
C5	C9	C10	C8	179.5°	180.0°
C5	C9	C10	N11	179.6°	0.0°
C5	C9	C8	N7	0.2°	0.0°
C9	C5	C4	H3	0.3°	0.0°
C5	C9	C8	H5	179.8°	179.9°
N13	N12	N11	C10	0.0°	0.0°
N12	N13	C14	H6	180.0°	180.0°
N12	N13	C15	H7	47.2°	65.0°
N12	N13	C15	H8	167.2°	175.0°
C6	N7	C8	C9	0.0°	0.0°
C6	N7	C8	H4	180.0°	180.0°
C6	N7	C8	H5	180.0°	179.9°
C9	C10	N11	N12	179.6°	179.9°
C10	C9	C8	N7	179.4°	180.0°
C10	C9	C8	H5	0.6°	0.1°
C9	C10	C14	H6	0.4°	0.3°
N11	C10	C9	C8	0.1°	180.0°
N11	C10	C14	H6	180.0°	180.0°
C9	C8	N7	H5	180.0°	179.9°
C9	C8	N7	H4	180.0°	180.0°
H1	C1	C2	H2	0.1°	0.2°
H1	C1	C4	H3	0.1°	0.2°
H4	N7	C8	H5	0.0°	0.1°
H9	C17	C18	H10	0.1°	0.1°
H10	C18	C19	H11	0.0°	0.0°
H11	C19	C20	H12	0.1°	0.0°
H12	C20	C21	H13	0.0°	0.3°

Definition date:	2011-04-11
Last modified:	2012-11-29
Release status:	REL
Processing site:	RCSB
Derived from:	3RCJ