25K

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C	C1	sing	1.51Å	1.51Å
C14	C1	doub	1.38Å	1.42Å	Aromatic
C14	C13	sing	1.38Å	1.41Å	Aromatic
C1	C2	sing	1.38Å	1.34Å	Aromatic
C13	C4	doub	1.38Å	1.38Å	Aromatic
C2	C3	doub	1.38Å	1.39Å	Aromatic
C4	C3	sing	1.38Å	1.41Å	Aromatic
C4	C5	sing	1.51Å	1.51Å
C12	N3	doub	1.31Å	1.38Å	Aromatic
C12	N2	sing	1.33Å	1.43Å	Aromatic
N3	N4	sing	1.40Å	1.42Å	Aromatic
C5	N	sing	1.47Å	1.49Å
N2	C11	doub	1.33Å	1.35Å	Aromatic
N4	C11	sing	1.37Å	1.48Å	Aromatic
N4	C7	sing	1.36Å	1.41Å	Aromatic
C11	N1	sing	1.34Å	1.34Å	Aromatic
N	C7	sing	1.38Å	1.38Å
N	C6	sing	1.47Å	1.50Å
C7	C8	doub	1.38Å	1.43Å	Aromatic
N1	C9	doub	1.32Å	1.38Å	Aromatic
C8	C9	sing	1.39Å	1.42Å	Aromatic
C9	C10	sing	1.51Å	1.52Å
C10	H1	sing	1.09Å	1.10Å
C10	H2	sing	1.09Å	1.10Å
C10	H3	sing	1.09Å	1.10Å
C8	H4	sing	1.08Å	1.08Å
C12	H5	sing	1.08Å	1.08Å
C6	H6	sing	1.09Å	1.10Å
C6	H7	sing	1.09Å	1.10Å
C6	H8	sing	1.09Å	1.10Å
C5	H9	sing	1.09Å	1.10Å
C5	H10	sing	1.09Å	1.10Å
C3	H11	sing	1.08Å	1.08Å
C2	H12	sing	1.08Å	1.08Å
C13	H13	sing	1.08Å	1.08Å
C14	H14	sing	1.08Å	1.08Å
C	H15	sing	1.09Å	1.10Å
C	H16	sing	1.09Å	1.10Å
C	H17	sing	1.09Å	1.10Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C	C1	C14	121.3°	120.0°
C	C1	C2	119.6°	120.0°
C1	C	H15	109.5°	109.5°
C1	C	H16	109.5°	109.5°
C1	C	H17	109.5°	109.5°
C1	C14	C13	120.4°	120.0°
C14	C1	C2	119.0°	120.0°
C1	C14	H14	119.8°	120.0°
C14	C13	C4	119.1°	119.9°
C14	C13	H13	120.5°	120.1°
C13	C14	H14	119.8°	120.0°
C1	C2	C3	121.8°	120.0°
C1	C2	H12	119.1°	120.0°
C13	C4	C3	119.6°	120.0°
C13	C4	C5	122.2°	120.0°
C4	C13	H13	120.5°	120.0°
C2	C3	C4	120.1°	120.0°
C2	C3	H11	120.0°	120.0°
C3	C2	H12	119.1°	120.0°
C3	C4	C5	118.1°	120.0°
C4	C3	H11	119.9°	120.0°
C4	C5	N	112.4°	109.4°
C4	C5	H9	108.8°	109.4°
C4	C5	H10	108.7°	109.5°
N3	C12	N2	116.7°	109.6°
C12	N3	N4	100.9°	107.1°
N3	C12	H5	121.6°	125.3°
C12	N2	C11	103.9°	109.8°
N2	C12	H5	121.6°	125.2°
N3	N4	C11	109.8°	106.4°
N3	N4	C7	131.0°	133.4°
C5	N	C7	118.8°	120.0°
C5	N	C6	118.9°	120.0°
N	C5	H9	108.7°	109.5°
N	C5	H10	108.8°	109.5°
N2	C11	N4	108.5°	107.2°
N2	C11	N1	127.7°	132.4°
C11	N4	C7	119.0°	120.2°
N4	C11	N1	123.7°	120.4°
N4	C7	N	123.6°	120.7°
N4	C7	C8	117.1°	118.7°
C11	N1	C9	115.9°	121.2°
C7	N	C6	119.0°	120.0°
N	C7	C8	119.2°	120.6°
N	C6	H6	109.5°	109.4°
N	C6	H7	109.5°	109.5°
N	C6	H8	109.5°	109.5°
C7	C8	C9	119.5°	119.0°
C7	C8	H4	120.2°	120.5°
N1	C9	C8	124.7°	120.5°
N1	C9	C10	117.7°	119.8°
C8	C9	C10	117.6°	119.8°
C9	C8	H4	120.3°	120.5°
C9	C10	H1	109.5°	109.5°
C9	C10	H2	109.5°	109.5°
C9	C10	H3	109.5°	109.5°
H1	C10	H2	109.5°	109.5°
H1	C10	H3	109.5°	109.5°
H2	C10	H3	109.5°	109.5°
H6	C6	H7	109.5°	109.5°
H6	C6	H8	109.5°	109.5°
H7	C6	H8	109.5°	109.5°
H9	C5	H10	109.5°	109.5°
H15	C	H16	109.5°	109.5°
H15	C	H17	109.5°	109.5°
H16	C	H17	109.5°	109.4°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
C	C1	C14	C2	178.8°	179.1°
C	C1	C14	C13	179.0°	180.0°
C	C1	C2	C3	178.1°	179.7°
C	C1	C2	H12	1.9°	0.4°
C	C1	C14	H14	1.0°	0.9°
C1	C	H15	H16	120.0°	120.1°
C1	C	H15	H17	120.0°	120.0°
C1	C	H16	H17	120.0°	120.0°
C1	C14	C13	H14	180.0°	179.1°
C1	C14	C13	C4	1.0°	0.6°
C14	C1	C2	C3	0.7°	0.6°
C14	C1	C2	H12	179.3°	179.4°
C1	C14	C13	H13	179.0°	179.4°
C14	C1	C	H15	89.4°	90.0°
C14	C1	C	H16	150.7°	150.0°
C14	C1	C	H17	30.6°	30.0°
C13	C14	C1	C2	0.2°	0.9°
C14	C13	C4	H13	180.0°	180.0°
C14	C13	C4	C3	0.9°	0.0°
C14	C13	C4	C5	177.5°	179.7°
C1	C2	C3	H12	180.0°	180.0°
C1	C2	C3	C4	0.8°	0.0°
C1	C2	C3	H11	179.2°	180.0°
C2	C1	C14	H14	179.8°	180.0°
C2	C1	C	H15	89.4°	91.0°
C2	C1	C	H16	30.6°	29.1°
C2	C1	C	H17	150.6°	149.1°
C13	C4	C3	C2	0.0°	0.3°
C13	C4	C3	C5	178.4°	179.7°
C13	C4	C5	N	114.9°	90.3°
C13	C4	C5	H9	124.6°	149.7°
C13	C4	C5	H10	5.5°	29.7°
C13	C4	C3	H11	180.0°	179.7°
C4	C13	C14	H14	179.0°	179.7°
C2	C3	C4	H11	180.0°	180.0°
C2	C3	C4	C5	178.4°	180.0°
C3	C4	C5	N	66.7°	90.0°
C3	C4	C5	H9	53.7°	30.0°
C3	C4	C5	H10	172.9°	150.0°
C4	C3	C2	H12	179.2°	180.0°
C3	C4	C13	H13	179.1°	180.0°
C4	C5	N	H9	120.5°	120.0°
C4	C5	N	H10	120.4°	120.0°
C4	C5	N	C7	68.5°	90.0°
C4	C5	N	C6	90.7°	90.0°
C4	C5	H9	H10	118.7°	120.0°
C5	C4	C3	H11	1.6°	0.0°
C5	C4	C13	H13	2.5°	0.2°
N3	C12	N2	H5	180.0°	179.9°
N3	C12	N2	C11	0.0°	0.0°
C12	N3	N4	C11	0.7°	0.1°
C12	N3	N4	C7	174.9°	179.7°
N2	C12	N3	N4	0.5°	0.1°
C12	N2	C11	N4	0.5°	0.0°
C12	N2	C11	N1	176.8°	180.0°
N3	N4	C11	N2	0.8°	0.0°
N3	N4	C11	C7	176.2°	179.8°
N3	N4	C11	N1	177.3°	180.0°
N3	N4	C7	N	8.1°	0.3°
N3	N4	C7	C8	174.4°	179.9°
N4	N3	C12	H5	179.5°	180.0°
C5	N	C7	N4	34.6°	180.0°
C5	N	C7	C6	159.2°	180.0°
C5	N	C7	C8	148.0°	0.3°
C5	N	C6	H6	180.0°	89.9°
C5	N	C6	H7	60.0°	30.0°
C5	N	C6	H8	60.0°	150.0°
N	C5	H9	H10	118.7°	120.1°
N2	C11	N4	N1	176.5°	180.0°
N2	C11	N4	C7	175.4°	179.7°
N2	C11	N1	C9	174.6°	180.0°
C11	N2	C12	H5	180.0°	179.9°
C11	N4	C7	N	176.6°	180.0°
C11	N4	C7	C8	0.9°	0.3°
N4	C11	N1	C9	1.3°	0.0°
C7	N4	C11	N1	1.1°	0.3°
N4	C7	N	C8	177.4°	179.7°
N4	C7	N	C6	166.2°	0.0°
N4	C7	C8	C9	2.6°	0.0°
N4	C7	C8	H4	177.4°	180.0°
C11	N1	C9	C8	0.6°	0.3°
C11	N1	C9	C10	179.4°	180.0°
N	C7	C8	C9	175.0°	179.7°
N	C7	C8	H4	5.0°	0.3°
C7	N	C6	H6	20.8°	90.0°
C7	N	C6	H7	99.2°	150.0°
C7	N	C6	H8	140.9°	30.0°
C7	N	C5	H9	171.0°	150.0°
C7	N	C5	H10	51.9°	29.9°
C6	N	C7	C8	11.2°	179.7°
N	C6	H6	H7	120.0°	120.0°
N	C6	H6	H8	120.0°	120.0°
N	C6	H7	H8	120.0°	120.0°
C6	N	C5	H9	29.8°	29.9°
C6	N	C5	H10	148.9°	150.0°
C7	C8	C9	N1	2.6°	0.3°
C7	C8	C9	H4	180.0°	180.0°
C7	C8	C9	C10	178.6°	180.0°
N1	C9	C8	C10	178.7°	179.7°
N1	C9	C10	H1	0.0°	90.3°
N1	C9	C10	H2	120.0°	29.7°
N1	C9	C10	H3	120.0°	149.7°
N1	C9	C8	H4	177.4°	179.8°
C8	C9	C10	H1	178.8°	90.0°
C8	C9	C10	H2	58.8°	150.0°
C8	C9	C10	H3	61.2°	30.0°
C9	C10	H1	H2	120.0°	120.0°
C9	C10	H1	H3	120.0°	120.0°
C9	C10	H2	H3	120.0°	120.0°
C10	C9	C8	H4	1.4°	0.1°
H1	C10	H2	H3	120.0°	120.0°
H6	C6	H7	H8	120.0°	120.0°
H11	C3	C2	H12	0.9°	0.0°
H13	C13	C14	H14	1.0°	0.3°
H15	C	H16	H17	120.0°	120.0°

Release date:	2013-09-25
Definition date:	2013-08-28
Last modified:	2013-09-20
Release status:	REL
Processing site:	RCSB
Derived from:	4MEN