2NJ

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C	N	sing	1.46Å	1.46Å
C2	C3	doub	1.38Å	1.39Å	Aromatic
C2	C1	sing	1.38Å	1.40Å	Aromatic
C3	C4	sing	1.38Å	1.39Å	Aromatic
N	C1	sing	1.40Å	1.41Å
N	C9	sing	1.35Å	1.33Å
C1	C6	doub	1.39Å	1.39Å	Aromatic
O	C9	doub	1.21Å	1.23Å
C9	C8	sing	1.51Å	1.51Å
C4	C5	doub	1.38Å	1.39Å	Aromatic
C8	C7	sing	1.53Å	1.53Å
C6	C5	sing	1.39Å	1.39Å	Aromatic
C6	N1	sing	1.40Å	1.37Å
N1	C7	sing	1.46Å	1.46Å
C7	C10	sing	1.51Å	1.50Å
C15	C10	doub	1.38Å	1.40Å	Aromatic
C15	C14	sing	1.38Å	1.40Å	Aromatic
C10	C11	sing	1.38Å	1.39Å	Aromatic
C14	C13	doub	1.38Å	1.39Å	Aromatic
C11	C12	doub	1.38Å	1.39Å	Aromatic
C13	C12	sing	1.38Å	1.39Å	Aromatic
C	H1	sing	1.09Å	1.10Å
C	H2	sing	1.09Å	1.10Å
C	H3	sing	1.09Å	1.10Å
C8	H4	sing	1.09Å	1.10Å
C8	H5	sing	1.09Å	1.10Å
C7	H6	sing	1.09Å	1.10Å
C15	H7	sing	1.08Å	1.08Å
C14	H8	sing	1.08Å	1.08Å
C13	H9	sing	1.08Å	1.08Å
C12	H10	sing	1.08Å	1.08Å
C11	H11	sing	1.08Å	1.08Å
N1	H12	sing	0.97Å	1.00Å
C5	H13	sing	1.08Å	1.08Å
C4	H14	sing	1.08Å	1.08Å
C3	H15	sing	1.08Å	1.08Å
C2	H16	sing	1.08Å	1.08Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C	N	C1	116.2°	119.7°
C	N	C9	121.1°	119.8°
N	C	H1	109.5°	109.4°
N	C	H2	109.5°	109.5°
N	C	H3	109.5°	109.5°
C3	C2	C1	120.9°	120.1°
C2	C3	C4	119.3°	120.0°
C2	C3	H15	120.3°	120.1°
C3	C2	H16	119.6°	120.1°
C2	C1	N	118.7°	120.9°
C2	C1	C6	120.0°	119.8°
C1	C2	H16	119.6°	119.8°
C3	C4	C5	119.8°	120.2°
C3	C4	H14	120.1°	119.9°
C4	C3	H15	120.3°	119.9°
C1	N	C9	122.5°	120.5°
N	C1	C6	121.3°	119.2°
N	C9	O	121.4°	119.8°
N	C9	C8	116.9°	120.5°
C1	C6	C5	118.8°	119.9°
C1	C6	N1	122.1°	119.4°
O	C9	C8	121.7°	119.8°
C9	C8	C7	109.7°	110.1°
C9	C8	H4	109.4°	109.4°
C9	C8	H5	109.4°	109.4°
C4	C5	C6	121.2°	119.9°
C4	C5	H13	119.4°	120.1°
C5	C4	H14	120.1°	119.9°
C8	C7	N1	109.9°	109.8°
C8	C7	C10	109.4°	109.4°
C7	C8	H4	109.4°	109.3°
C7	C8	H5	109.4°	109.3°
C8	C7	H6	107.6°	109.4°
C5	C6	N1	119.1°	120.6°
C6	C5	H13	119.4°	120.0°
C6	N1	C7	122.6°	118.8°
C6	N1	H12	106.1°	120.7°
N1	C7	C10	113.4°	109.4°
N1	C7	H6	108.4°	109.4°
C7	N1	H12	106.1°	120.6°
C7	C10	C15	122.3°	120.0°
C7	C10	C11	118.8°	120.0°
C10	C7	H6	108.0°	109.4°
C10	C15	C14	120.8°	120.0°
C15	C10	C11	118.9°	120.0°
C10	C15	H7	119.6°	120.0°
C15	C14	C13	119.4°	120.0°
C14	C15	H7	119.6°	120.0°
C15	C14	H8	120.3°	120.0°
C10	C11	C12	120.6°	119.9°
C10	C11	H11	119.7°	120.0°
C14	C13	C12	120.2°	120.0°
C13	C14	H8	120.3°	120.0°
C14	C13	H9	119.9°	120.0°
C11	C12	C13	120.0°	120.1°
C11	C12	H10	120.0°	119.9°
C12	C11	H11	119.7°	120.1°
C12	C13	H9	119.9°	120.1°
C13	C12	H10	120.0°	120.0°
H1	C	H2	109.5°	109.5°
H1	C	H3	109.5°	109.4°
H2	C	H3	109.5°	109.5°
H4	C8	H5	109.5°	109.2°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
C	N	C1	C2	46.2°	48.8°
C	N	C1	C9	174.9°	179.9°
C	N	C1	C6	130.5°	130.7°
C	N	C9	O	4.1°	4.3°
C	N	C9	C8	177.0°	175.9°
N	C	H1	H2	120.0°	120.0°
N	C	H1	H3	120.0°	120.0°
N	C	H2	H3	120.0°	120.0°
C3	C2	C1	H16	180.0°	179.2°
C2	C3	C4	H15	180.0°	179.5°
C3	C2	C1	N	176.8°	179.0°
C3	C2	C1	C6	0.0°	0.5°
C2	C3	C4	C5	0.5°	1.1°
C2	C3	C4	H14	179.5°	178.9°
C1	C2	C3	C4	0.1°	0.7°
C2	C1	N	C6	176.7°	179.5°
C2	C1	N	C9	138.9°	131.4°
C2	C1	C6	C5	0.3°	1.2°
C2	C1	C6	N1	179.5°	177.9°
C1	C2	C3	H15	179.9°	179.8°
C3	C4	C5	H14	180.0°	180.0°
C3	C4	C5	C6	0.8°	0.3°
C3	C4	C5	H13	179.2°	179.7°
C4	C3	C2	H16	179.9°	179.9°
C1	N	C9	O	170.6°	175.6°
C1	N	C9	C8	8.3°	4.2°
N	C1	C6	C5	177.0°	178.3°
N	C1	C6	N1	2.8°	2.6°
C1	N	C	H1	180.0°	90.0°
C1	N	C	H2	60.0°	150.0°
C1	N	C	H3	60.0°	29.9°
N	C1	C2	H16	3.2°	1.7°
C9	N	C1	C6	44.4°	49.2°
N	C9	O	C8	178.8°	179.8°
N	C9	C8	C7	80.4°	75.1°
C9	N	C	H1	5.0°	90.1°
C9	N	C	H2	115.0°	29.9°
C9	N	C	H3	125.0°	150.0°
N	C9	C8	H4	159.6°	164.7°
N	C9	C8	H5	39.7°	45.0°
C1	C6	C5	C4	0.7°	0.8°
C1	C6	C5	N1	179.9°	179.1°
C1	C6	N1	C7	61.0°	72.3°
C1	C6	N1	H12	177.2°	107.7°
C1	C6	C5	H13	179.3°	179.2°
C6	C1	C2	H16	180.0°	178.8°
O	C9	C8	C7	98.5°	104.6°
O	C9	C8	H4	21.5°	15.6°
O	C9	C8	H5	141.5°	135.2°
C9	C8	C7	H4	120.0°	120.2°
C9	C8	C7	H5	120.0°	120.2°
C9	C8	C7	N1	55.4°	43.7°
C9	C8	C7	C10	179.5°	163.8°
C9	C8	H4	H5	119.9°	119.7°
C9	C8	C7	H6	62.5°	76.3°
C4	C5	C6	H13	180.0°	180.0°
C4	C5	C6	N1	179.1°	178.3°
C5	C4	C3	H15	179.5°	179.4°
C8	C7	N1	C6	28.2°	42.5°
C8	C7	N1	C10	122.7°	120.1°
C8	C7	N1	H6	117.3°	120.1°
C8	C7	C10	H6	116.8°	119.8°
C8	C7	C10	C15	79.8°	114.6°
C8	C7	C10	C11	98.9°	65.2°
C7	C8	H4	H5	119.9°	119.6°
C8	C7	N1	H12	150.1°	137.5°
C5	C6	N1	C7	119.1°	106.8°
C5	C6	N1	H12	2.7°	73.2°
C6	C5	C4	H14	179.2°	179.7°
C6	N1	C7	H12	121.8°	180.0°
C6	N1	C7	C10	94.5°	77.6°
C6	N1	C7	H6	145.6°	162.6°
N1	C6	C5	H13	0.8°	1.8°
N1	C7	C10	H6	120.2°	119.8°
N1	C7	C10	C15	43.2°	125.0°
N1	C7	C10	C11	138.1°	55.2°
N1	C7	C8	H4	175.4°	164.0°
N1	C7	C8	H5	64.6°	76.5°
C7	C10	C15	C11	178.7°	179.8°
C7	C10	C15	C14	179.6°	180.0°
C7	C10	C11	C12	179.9°	179.7°
C10	C7	C8	H4	59.5°	75.9°
C10	C7	C8	H5	60.4°	43.6°
C7	C10	C15	H7	0.4°	0.1°
C7	C10	C11	H11	0.0°	0.0°
C10	C7	N1	H12	27.3°	102.4°
C10	C15	C14	H7	180.0°	180.0°
C10	C15	C14	C13	0.2°	0.0°
C15	C10	C11	C12	1.2°	0.5°
C15	C10	C7	H6	163.4°	5.2°
C10	C15	C14	H8	179.8°	180.0°
C15	C10	C11	H11	178.8°	179.8°
C14	C15	C10	C11	0.8°	0.2°
C15	C14	C13	H8	180.0°	179.9°
C15	C14	C13	C12	0.9°	0.1°
C15	C14	C13	H9	179.1°	180.0°
C10	C11	C12	H11	180.0°	179.7°
C10	C11	C12	C13	0.5°	0.4°
C11	C10	C7	H6	17.9°	175.0°
C11	C10	C15	H7	179.1°	179.7°
C10	C11	C12	H10	179.5°	179.7°
C14	C13	C12	C11	0.5°	0.2°
C14	C13	C12	H9	180.0°	180.0°
C13	C14	C15	H7	179.8°	180.0°
C14	C13	C12	H10	179.4°	180.0°
C11	C12	C13	H10	180.0°	179.9°
C11	C12	C13	H9	179.5°	179.8°
C12	C13	C14	H8	179.1°	180.0°
C13	C12	C11	H11	179.5°	179.8°
H1	C	H2	H3	120.0°	120.0°
H4	C8	C7	H6	57.6°	43.9°
H5	C8	C7	H6	177.5°	163.5°
H6	C7	N1	H12	92.6°	17.4°
H7	C15	C14	H8	0.2°	0.1°
H8	C14	C13	H9	0.9°	0.1°
H9	C13	C12	H10	0.6°	0.1°
H10	C12	C11	H11	0.5°	0.0°
H13	C5	C4	H14	0.8°	0.3°
H14	C4	C3	H15	0.5°	0.6°
H15	C3	C2	H16	0.1°	0.5°

Release date:	2014-05-14
Definition date:	2014-04-17
Last modified:	2014-09-05
Release status:	REL
Processing site:	RCSB
Derived from:	4PCI