3RR

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C3	N1	doub	1.33Å	1.37Å	Aromatic
N1	C1	sing	1.32Å	1.36Å	Aromatic
N3	C6	sing	1.36Å	1.38Å	Aromatic
N3	C3	sing	1.37Å	1.37Å	Aromatic
C3	C4	sing	1.41Å	1.40Å	Aromatic
C5	C4	sing	1.47Å	1.43Å	Aromatic
C4	C2	doub	1.40Å	1.43Å	Aromatic
C6	C5	doub	1.36Å	1.39Å	Aromatic
C5	C15	sing	1.43Å	1.44Å
C16	C6	sing	1.51Å	1.48Å
C1	C7	sing	1.51Å	1.50Å
C7	H7	sing	1.09Å	1.10Å
C7	H7A	sing	1.09Å	1.10Å
C7	H7B	sing	1.09Å	1.10Å
C2	C8	sing	1.48Å	1.46Å	Aromatic
C9	C8	doub	1.40Å	1.44Å	Aromatic
C8	C13	sing	1.39Å	1.42Å	Aromatic
C9	C10	sing	1.38Å	1.42Å	Aromatic
C10	C11	doub	1.38Å	1.42Å	Aromatic
C10	H10	sing	1.08Å	1.08Å
C13	C12	doub	1.38Å	1.43Å	Aromatic
C13	H13	sing	1.08Å	1.08Å
C15	N4	trip	1.14Å	1.16Å
C11	C12	sing	1.39Å	1.43Å	Aromatic
C12	O1	sing	1.36Å	1.38Å
CL2	C9	sing	1.74Å	1.74Å
C11	CL1	sing	1.74Å	1.73Å
C2	N2	sing	1.33Å	1.39Å	Aromatic
C1	N2	doub	1.32Å	1.36Å	Aromatic
C16	H16	sing	1.09Å	1.10Å
C16	H16A	sing	1.09Å	1.10Å
C16	H16B	sing	1.09Å	1.10Å
O1	C14	sing	1.43Å	1.44Å
C14	H14	sing	1.09Å	1.10Å
C14	H14A	sing	1.09Å	1.10Å
C14	H14B	sing	1.09Å	1.10Å
N3	HN3	sing	0.97Å	1.00Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C3	N1	C1	113.4°	120.8°
N1	C3	N3	124.7°	134.1°
N1	C3	C4	127.3°	118.5°
N1	C1	C7	117.7°	118.6°
N1	C1	N2	125.7°	122.8°
C6	N3	C3	110.5°	110.5°
N3	C6	C5	107.2°	109.7°
N3	C6	C16	121.3°	125.2°
C6	N3	HN3	124.8°	124.7°
N3	C3	C4	108.0°	107.4°
C3	N3	HN3	124.7°	124.8°
C3	C4	C5	106.1°	106.1°
C3	C4	C2	114.6°	118.7°
C5	C4	C2	139.3°	135.2°
C4	C5	C6	108.2°	106.3°
C4	C5	C15	127.6°	126.9°
C4	C2	C8	126.1°	120.9°
C4	C2	N2	119.5°	118.3°
C6	C5	C15	124.2°	126.8°
C5	C6	C16	131.5°	125.2°
C5	C15	N4	177.5°	180.0°
C6	C16	H16	109.5°	109.5°
C6	C16	H16A	109.4°	109.5°
C6	C16	H16B	109.5°	109.5°
C1	C7	H7	109.5°	109.5°
C1	C7	H7A	109.5°	109.5°
C1	C7	H7B	109.5°	109.5°
C7	C1	N2	116.6°	118.6°
H7	C7	H7A	109.5°	109.5°
H7	C7	H7B	109.4°	109.4°
H7A	C7	H7B	109.4°	109.5°
C2	C8	C9	122.5°	120.1°
C2	C8	C13	119.5°	120.1°
C8	C2	N2	114.3°	120.8°
C9	C8	C13	118.0°	119.8°
C8	C9	C10	120.8°	119.9°
C8	C9	CL2	121.9°	120.0°
C8	C13	C12	122.0°	119.8°
C8	C13	H13	119.0°	120.1°
C9	C10	C11	120.0°	120.2°
C9	C10	H10	120.0°	120.0°
C10	C9	CL2	117.3°	120.0°
C11	C10	H10	120.0°	119.9°
C10	C11	C12	121.0°	120.2°
C10	C11	CL1	117.3°	119.9°
C12	C13	H13	119.0°	120.1°
C13	C12	C11	118.2°	120.0°
C13	C12	O1	125.4°	120.0°
C11	C12	O1	116.4°	120.0°
C12	C11	CL1	121.7°	119.9°
C12	O1	C14	120.0°	117.0°
C2	N2	C1	119.5°	120.9°
H16	C16	H16A	109.5°	109.5°
H16	C16	H16B	109.4°	109.4°
H16A	C16	H16B	109.5°	109.5°
O1	C14	H14	109.5°	109.4°
O1	C14	H14A	109.5°	109.5°
O1	C14	H14B	109.5°	109.5°
H14	C14	H14A	109.4°	109.4°
H14	C14	H14B	109.5°	109.5°
H14A	C14	H14B	109.5°	109.5°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
N1	C3	N3	C6	179.9°	179.9°
N1	C3	N3	C4	179.9°	179.9°
N1	C3	C4	C5	179.6°	180.0°
N1	C3	C4	C2	0.5°	0.1°
C3	N1	C1	C7	179.9°	180.0°
C3	N1	C1	N2	0.4°	0.0°
N1	C3	N3	HN3	0.1°	0.1°
C1	N1	C3	N3	179.8°	179.9°
C1	N1	C3	C4	0.1°	0.0°
N1	C1	C7	N2	179.7°	179.9°
N1	C1	C7	H7	0.0°	89.9°
N1	C1	C7	H7A	120.0°	150.0°
N1	C1	C7	H7B	120.0°	30.0°
N1	C1	N2	C2	0.4°	0.0°
C6	N3	C3	HN3	180.0°	180.0°
C6	N3	C3	C4	0.2°	0.0°
N3	C6	C5	C4	0.5°	0.1°
N3	C6	C5	C16	179.8°	179.9°
N3	C6	C5	C15	179.4°	179.9°
N3	C6	C16	H16	90.1°	90.0°
N3	C6	C16	H16A	149.9°	149.9°
N3	C6	C16	H16B	29.9°	29.9°
N3	C3	C4	C5	0.5°	0.1°
N3	C3	C4	C2	179.4°	180.0°
C3	N3	C6	C5	0.2°	0.1°
C3	N3	C6	C16	180.0°	180.0°
C3	C4	C5	C2	179.8°	179.9°
C3	C4	C5	C6	0.6°	0.1°
C3	C4	C5	C15	179.3°	179.9°
C3	C4	C2	C8	178.4°	180.0°
C3	C4	C2	N2	0.4°	0.1°
C4	C3	N3	HN3	179.8°	180.0°
C4	C5	C6	C15	179.9°	180.0°
C4	C5	C6	C16	179.7°	180.0°
C5	C4	C2	C8	1.4°	0.1°
C4	C5	C15	N4	42.5°	27.4°
C5	C4	C2	N2	179.7°	180.0°
C2	C4	C5	C6	179.3°	180.0°
C2	C4	C5	C15	0.9°	0.0°
C4	C2	C8	N2	178.9°	179.9°
C4	C2	C8	C9	63.4°	124.8°
C4	C2	C8	C13	117.3°	55.4°
C4	C2	N2	C1	0.0°	0.0°
C6	C5	C15	N4	137.3°	152.6°
C5	C6	C16	H16	90.2°	90.1°
C5	C6	C16	H16A	29.9°	30.0°
C5	C6	C16	H16B	149.9°	150.0°
C5	C6	N3	HN3	179.8°	180.0°
C15	C5	C6	C16	0.4°	0.0°
C6	C16	H16	H16A	120.0°	120.0°
C6	C16	H16	H16B	120.0°	120.0°
C6	C16	H16A	H16B	120.0°	120.0°
C16	C6	N3	HN3	0.0°	0.1°
C1	C7	H7	H7A	120.0°	120.1°
C1	C7	H7	H7B	120.0°	120.0°
C1	C7	H7A	H7B	120.0°	120.0°
C7	C1	N2	C2	179.9°	180.0°
H7	C7	H7A	H7B	119.9°	119.9°
H7	C7	C1	N2	179.7°	90.0°
H7A	C7	C1	N2	60.2°	30.0°
H7B	C7	C1	N2	59.7°	150.0°
C2	C8	C9	C13	179.3°	179.8°
C2	C8	C9	C10	178.8°	179.8°
C2	C8	C13	C12	179.0°	179.8°
C2	C8	C13	H13	1.0°	0.3°
C2	C8	C9	CL2	1.3°	0.2°
C8	C2	N2	C1	178.9°	179.9°
C8	C9	C10	CL2	179.9°	180.0°
C8	C9	C10	C11	0.2°	0.0°
C8	C9	C10	H10	179.8°	180.0°
C9	C8	C13	C12	0.3°	0.0°
C9	C8	C13	H13	179.6°	180.0°
C9	C8	C2	N2	115.5°	55.3°
C13	C8	C9	C10	0.6°	0.0°
C8	C13	C12	H13	180.0°	180.0°
C8	C13	C12	C11	0.3°	0.0°
C8	C13	C12	O1	179.9°	180.0°
C13	C8	C9	CL2	179.3°	180.0°
C13	C8	C2	N2	63.8°	124.5°
C9	C10	C11	H10	180.0°	180.0°
C9	C10	C11	C12	0.5°	0.0°
C9	C10	C11	CL1	179.5°	180.0°
C10	C11	C12	C13	0.7°	0.0°
C10	C11	C12	CL1	179.9°	180.0°
C10	C11	C12	O1	179.4°	180.0°
C11	C10	C9	CL2	179.7°	180.0°
H10	C10	C11	C12	179.5°	180.0°
H10	C10	C9	CL2	0.2°	0.0°
H10	C10	C11	CL1	0.6°	0.0°
C13	C12	C11	O1	179.9°	180.0°
C13	C12	C11	CL1	179.2°	180.0°
C13	C12	O1	C14	0.4°	0.0°
H13	C13	C12	C11	179.7°	179.9°
H13	C13	C12	O1	0.1°	0.0°
C11	C12	O1	C14	179.8°	180.0°
O1	C12	C11	CL1	0.6°	0.0°
C12	O1	C14	H14	180.0°	60.0°
C12	O1	C14	H14A	60.0°	59.9°
C12	O1	C14	H14B	60.0°	180.0°
H16	C16	H16A	H16B	120.0°	120.0°
O1	C14	H14	H14A	120.0°	119.9°
O1	C14	H14	H14B	120.0°	120.0°
O1	C14	H14A	H14B	120.0°	120.0°
H14	C14	H14A	H14B	120.0°	120.1°

Definition date:	2011-04-26
Last modified:	2011-06-04
Release status:	REL
Processing site:	RCSB
Derived from:	3RLR