RCM

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C17	N3	sing	1.46Å	1.50Å
CL1	C4	sing	1.74Å	1.48Å
N3	C12	sing	1.35Å	1.48Å
N3	C14	sing	1.34Å	1.48Å
N1	C8	sing	1.37Å	1.36Å	Aromatic
N1	C3	sing	1.38Å	1.42Å	Aromatic
O1	C12	doub	1.21Å	1.29Å
C8	C7	doub	1.34Å	1.39Å	Aromatic
O2	C14	doub	1.22Å	1.30Å
C12	C11	sing	1.52Å	1.47Å
C4	C3	doub	1.39Å	1.38Å	Aromatic
C4	C5	sing	1.38Å	1.39Å	Aromatic
C3	C2	sing	1.41Å	1.37Å	Aromatic
C14	N2	sing	1.35Å	1.48Å
C7	C2	sing	1.46Å	1.37Å	Aromatic
C7	C10	sing	1.51Å	1.50Å
C5	C6	doub	1.39Å	1.38Å	Aromatic
C2	C1	doub	1.40Å	1.37Å	Aromatic
C11	N2	sing	1.47Å	1.50Å
C11	C10	sing	1.53Å	1.50Å
C6	C1	sing	1.37Å	1.37Å	Aromatic
C17	H1	sing	1.09Å	1.10Å
C17	H2	sing	1.09Å	1.10Å
C17	H3	sing	1.09Å	1.10Å
N2	H4	sing	0.97Å	1.00Å
C11	H5	sing	1.09Å	1.10Å
C10	H6	sing	1.09Å	1.10Å
C10	H7	sing	1.09Å	1.10Å
C8	H8	sing	1.08Å	1.08Å
N1	H9	sing	0.97Å	1.00Å
C5	H10	sing	1.08Å	1.08Å
C6	H11	sing	1.08Å	1.08Å
C1	H12	sing	1.08Å	1.08Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C17	N3	C12	117.2°	124.2°
C17	N3	C14	113.4°	124.2°
N3	C17	H1	109.5°	109.5°
N3	C17	H2	109.4°	109.5°
N3	C17	H3	109.5°	109.5°
CL1	C4	C3	121.2°	120.1°
CL1	C4	C5	119.7°	120.1°
C12	N3	C14	100.3°	111.6°
N3	C12	O1	126.6°	127.1°
N3	C12	C11	112.9°	105.7°
N3	C14	O2	123.9°	123.8°
N3	C14	N2	114.6°	112.5°
C8	N1	C3	104.4°	109.9°
N1	C8	C7	110.2°	109.9°
N1	C8	H8	124.9°	125.1°
C8	N1	H9	127.8°	125.0°
N1	C3	C4	131.2°	133.5°
N1	C3	C2	110.9°	107.2°
C3	N1	H9	127.8°	125.1°
O1	C12	C11	120.5°	127.2°
C8	C7	C2	108.5°	107.0°
C8	C7	C10	126.1°	126.5°
C7	C8	H8	124.9°	125.1°
O2	C14	N2	121.5°	123.8°
C12	C11	N2	106.2°	103.6°
C12	C11	C10	110.4°	110.6°
C12	C11	H5	109.6°	110.6°
C3	C4	C5	119.2°	119.8°
C4	C3	C2	117.9°	119.3°
C4	C5	C6	120.8°	120.6°
C4	C5	H10	119.6°	119.7°
C3	C2	C7	106.0°	106.0°
C3	C2	C1	124.4°	119.9°
C14	N2	C11	103.7°	106.6°
C14	N2	H4	128.1°	126.7°
C2	C7	C10	125.3°	126.5°
C7	C2	C1	129.6°	134.1°
C7	C10	C11	114.5°	109.5°
C7	C10	H6	108.2°	109.5°
C7	C10	H7	108.2°	109.5°
C5	C6	C1	120.6°	120.5°
C6	C5	H10	119.6°	119.6°
C5	C6	H11	119.7°	119.7°
C2	C1	C6	117.1°	119.8°
C2	C1	H12	121.5°	120.1°
N2	C11	C10	112.0°	110.4°
C11	N2	H4	128.1°	126.7°
N2	C11	H5	109.2°	110.8°
C10	C11	H5	109.3°	110.7°
C11	C10	H6	108.2°	109.5°
C11	C10	H7	108.2°	109.5°
C1	C6	H11	119.7°	119.8°
C6	C1	H12	121.4°	120.1°
H1	C17	H2	109.5°	109.5°
H1	C17	H3	109.5°	109.5°
H2	C17	H3	109.4°	109.4°
H6	C10	H7	109.5°	109.4°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
C17	N3	C12	C14	123.2°	180.0°
C17	N3	C12	O1	44.7°	0.1°
C17	N3	C14	O2	43.9°	0.1°
C17	N3	C12	C11	138.6°	180.0°
C17	N3	C14	N2	136.7°	179.7°
N3	C17	H1	H2	120.0°	120.0°
N3	C17	H1	H3	120.0°	120.0°
N3	C17	H2	H3	120.0°	119.9°
CL1	C4	C3	N1	0.1°	0.0°
CL1	C4	C3	C5	179.7°	180.0°
CL1	C4	C3	C2	179.8°	179.5°
CL1	C4	C5	C6	180.0°	180.0°
CL1	C4	C5	H10	0.0°	0.0°
N3	C12	O1	C11	176.5°	179.9°
C12	N3	C14	O2	169.7°	179.9°
C12	N3	C14	N2	10.9°	0.3°
N3	C12	C11	N2	14.7°	0.2°
N3	C12	C11	C10	136.3°	118.5°
C12	N3	C17	H1	180.0°	90.0°
C12	N3	C17	H2	60.0°	150.0°
C12	N3	C17	H3	60.0°	30.1°
N3	C12	C11	H5	103.2°	118.5°
C14	N3	C12	O1	167.9°	179.9°
N3	C14	O2	N2	179.4°	179.8°
C14	N3	C12	C11	15.4°	0.0°
N3	C14	N2	C11	2.8°	0.4°
C14	N3	C17	H1	63.8°	90.0°
C14	N3	C17	H2	56.2°	30.0°
C14	N3	C17	H3	176.2°	149.9°
N3	C14	N2	H4	177.2°	179.7°
C8	N1	C3	H9	180.0°	179.8°
N1	C8	C7	H8	180.0°	180.0°
C8	N1	C3	C4	179.9°	180.0°
C8	N1	C3	C2	0.0°	0.4°
N1	C8	C7	C2	1.1°	0.0°
N1	C8	C7	C10	178.3°	179.7°
C3	N1	C8	C7	0.7°	0.3°
N1	C3	C4	C2	179.9°	179.5°
N1	C3	C4	C5	179.8°	180.0°
N1	C3	C2	C7	0.6°	0.5°
N1	C3	C2	C1	179.9°	179.6°
C3	N1	C8	H8	179.4°	179.8°
O1	C12	C11	N2	168.4°	179.7°
O1	C12	C11	C10	46.8°	61.4°
O1	C12	C11	H5	73.7°	61.6°
C8	C7	C2	C3	1.0°	0.3°
C8	C7	C2	C10	177.2°	179.7°
C8	C7	C2	C1	179.8°	179.8°
C8	C7	C10	C11	101.0°	95.3°
C8	C7	C10	H6	19.7°	144.7°
C8	C7	C10	H7	138.3°	24.7°
C7	C8	N1	H9	179.3°	180.0°
O2	C14	N2	C11	177.8°	179.8°
O2	C14	N2	H4	2.2°	0.1°
C12	C11	N2	C14	6.8°	0.4°
C12	C11	C10	C7	59.5°	175.0°
C12	C11	N2	C10	120.6°	118.5°
C12	C11	N2	H5	118.2°	118.6°
C12	C11	C10	H5	120.7°	122.9°
C12	C11	N2	H4	173.2°	179.8°
C12	C11	C10	H6	61.3°	55.0°
C12	C11	C10	H7	179.8°	65.0°
C4	C3	C2	C7	179.3°	179.9°
C3	C4	C5	C6	0.3°	0.1°
C4	C3	C2	C1	0.0°	0.0°
C4	C3	N1	H9	0.1°	0.2°
C3	C4	C5	H10	179.7°	180.0°
C5	C4	C3	C2	0.1°	0.4°
C4	C5	C6	H10	180.0°	179.9°
C4	C5	C6	C1	0.4°	1.1°
C4	C5	C6	H11	179.6°	180.0°
C3	C2	C7	C1	179.2°	179.9°
C3	C2	C7	C10	178.3°	180.0°
C3	C2	C1	C6	0.1°	1.0°
C2	C3	N1	H9	180.0°	179.8°
C3	C2	C1	H12	179.9°	179.9°
C14	N2	C11	H4	180.0°	179.9°
C14	N2	C11	C10	127.4°	118.8°
C14	N2	C11	H5	111.4°	118.2°
C2	C7	C10	C11	82.2°	85.0°
C7	C2	C1	C6	179.2°	178.9°
C2	C7	C10	H6	157.0°	35.0°
C2	C7	C10	H7	38.5°	154.9°
C2	C7	C8	H8	178.9°	179.9°
C7	C2	C1	H12	0.8°	0.1°
C10	C7	C2	C1	2.5°	0.1°
C7	C10	C11	N2	58.7°	70.9°
C7	C10	C11	H6	120.8°	120.0°
C7	C10	C11	H7	120.7°	120.0°
C7	C10	C11	H5	179.9°	52.1°
C7	C10	H6	H7	117.7°	120.0°
C10	C7	C8	H8	1.7°	0.2°
C5	C6	C1	C2	0.3°	1.6°
C5	C6	C1	H11	180.0°	178.9°
C5	C6	C1	H12	179.7°	179.5°
C2	C1	C6	H12	180.0°	178.9°
C2	C1	C6	H11	179.7°	179.6°
N2	C11	C10	H5	121.2°	123.0°
N2	C11	C10	H6	179.4°	169.1°
N2	C11	C10	H7	62.1°	49.1°
C10	C11	N2	H4	52.6°	61.3°
C11	C10	H6	H7	117.7°	120.0°
C1	C6	C5	H10	179.6°	179.0°
H1	C17	H2	H3	120.0°	120.0°
H4	N2	C11	H5	68.7°	61.6°
H5	C11	C10	H6	59.4°	67.9°
H5	C11	C10	H7	59.1°	172.1°
H8	C8	N1	H9	0.6°	0.0°
H10	C5	C6	H11	0.4°	0.1°
H11	C6	C1	H12	0.3°	0.7°

Release date:	2013-03-13
Definition date:	2013-02-08
Last modified:	2013-03-08
Release status:	REL
Processing site:	RCSB
Derived from:	4ITH