T2J

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
N	O	sing	1.22Å	1.22Å
N	O1	doub	1.22Å	1.22Å
C	N	sing	1.48Å	1.46Å
C	C1	doub	1.38Å	1.39Å	Aromatic
C2	C1	sing	1.38Å	1.38Å	Aromatic
C3	C2	doub	1.38Å	1.38Å	Aromatic
C4	C3	sing	1.38Å	1.39Å	Aromatic
C5	C4	doub	1.39Å	1.39Å	Aromatic
C5	C	sing	1.39Å	1.41Å	Aromatic
N1	C5	sing	1.40Å	1.39Å
C6	N1	sing	1.47Å	1.47Å
C7	C6	sing	1.53Å	1.51Å
N2	C7	sing	1.47Å	1.47Å
N2	C8	sing	1.47Å	1.46Å
C8	C9	sing	1.53Å	1.51Å
C9	N1	sing	1.47Å	1.47Å
C10	N2	sing	1.35Å	1.35Å
C10	O2	doub	1.21Å	1.22Å
C11	C10	sing	1.51Å	1.50Å
C4	H3	sing	1.08Å	1.08Å
C6	H5	sing	1.09Å	1.10Å
C6	H4	sing	1.09Å	1.10Å
C7	H7	sing	1.09Å	1.10Å
C7	H6	sing	1.09Å	1.10Å
C8	H9	sing	1.09Å	1.10Å
C8	H8	sing	1.09Å	1.10Å
C1	H	sing	1.08Å	1.08Å
C11	H15	sing	1.09Å	1.10Å
C11	H13	sing	1.09Å	1.10Å
C11	H12	sing	1.09Å	1.10Å
C2	H1	sing	1.08Å	1.08Å
C3	H2	sing	1.08Å	1.08Å
C9	H11	sing	1.09Å	1.10Å
C9	H10	sing	1.09Å	1.10Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
O	N	O1	123.2°	120.0°
O	N	C	118.5°	120.0°
O1	N	C	118.3°	120.0°
N	C	C1	116.4°	120.0°
N	C	C5	122.9°	120.0°
C	C1	C2	119.7°	120.1°
C1	C	C5	120.6°	119.9°
C	C1	H	120.2°	120.0°
C1	C2	C3	120.4°	120.2°
C2	C1	H	120.2°	119.9°
C1	C2	H1	119.8°	119.9°
C2	C3	C4	120.4°	120.1°
C3	C2	H1	119.8°	119.9°
C2	C3	H2	119.8°	120.0°
C3	C4	C5	120.6°	119.9°
C3	C4	H3	119.7°	120.0°
C4	C3	H2	119.8°	120.0°
C4	C5	C	118.3°	119.9°
C4	C5	N1	121.3°	120.1°
C5	C4	H3	119.7°	120.1°
C	C5	N1	120.5°	120.1°
C5	N1	C6	123.7°	111.0°
C5	N1	C9	123.6°	111.0°
N1	C6	C7	111.0°	109.4°
C6	N1	C9	112.7°	111.2°
N1	C6	H5	109.1°	109.5°
N1	C6	H4	109.1°	109.5°
C6	C7	N2	111.1°	108.6°
C7	C6	H5	109.1°	109.5°
C7	C6	H4	109.1°	109.5°
C6	C7	H7	109.1°	109.7°
C6	C7	H6	109.0°	109.6°
C7	N2	C8	112.9°	118.3°
C7	N2	C10	126.7°	120.9°
N2	C7	H7	109.1°	109.6°
N2	C7	H6	109.1°	109.8°
N2	C8	C9	109.9°	108.5°
C8	N2	C10	120.4°	120.8°
N2	C8	H9	109.4°	109.6°
N2	C8	H8	109.4°	109.8°
C8	C9	N1	110.1°	109.3°
C9	C8	H9	109.3°	109.6°
C9	C8	H8	109.4°	109.6°
C8	C9	H11	109.3°	109.5°
C8	C9	H10	109.3°	109.5°
N1	C9	H11	109.3°	109.4°
N1	C9	H10	109.3°	109.5°
N2	C10	O2	122.5°	120.0°
N2	C10	C11	117.9°	120.0°
O2	C10	C11	119.4°	120.0°
C10	C11	H15	109.5°	109.5°
C10	C11	H13	109.4°	109.5°
C10	C11	H12	109.5°	109.5°
H5	C6	H4	109.5°	109.5°
H7	C7	H6	109.5°	109.6°
H9	C8	H8	109.5°	109.7°
H15	C11	H13	109.5°	109.5°
H15	C11	H12	109.5°	109.4°
H13	C11	H12	109.5°	109.5°
H11	C9	H10	109.5°	109.5°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
O	N	O1	C	177.5°	180.0°
O	N	C	C1	103.5°	5.3°
O	N	C	C5	76.6°	174.7°
O1	N	C	C1	74.1°	174.8°
O1	N	C	C5	105.8°	5.2°
N	C	C1	C5	179.9°	180.0°
N	C	C1	C2	179.9°	180.0°
N	C	C5	C4	179.8°	180.0°
N	C	C5	N1	0.1°	0.1°
N	C	C1	H	0.1°	0.0°
C	C1	C2	H	180.0°	180.0°
C	C1	C2	C3	0.0°	0.0°
C1	C	C5	C4	0.0°	0.0°
C1	C	C5	N1	179.7°	180.0°
C	C1	C2	H1	180.0°	180.0°
C1	C2	C3	H1	180.0°	180.0°
C1	C2	C3	C4	0.1°	0.0°
C2	C1	C	C5	0.1°	0.0°
C1	C2	C3	H2	179.9°	179.7°
C2	C3	C4	H2	180.0°	179.7°
C2	C3	C4	C5	0.2°	0.0°
C2	C3	C4	H3	179.8°	179.8°
C3	C2	C1	H	180.0°	180.0°
C3	C4	C5	H3	180.0°	179.7°
C3	C4	C5	C	0.2°	0.0°
C3	C4	C5	N1	179.9°	180.0°
C4	C3	C2	H1	179.8°	180.0°
C4	C5	C	N1	179.7°	180.0°
C4	C5	N1	C6	53.5°	64.4°
C4	C5	N1	C9	125.4°	59.9°
C5	C4	C3	H2	179.8°	179.7°
C	C5	N1	C6	126.2°	115.6°
C	C5	N1	C9	54.9°	120.1°
C	C5	C4	H3	179.9°	179.8°
C5	C	C1	H	180.0°	180.0°
C5	N1	C6	C9	179.0°	124.2°
C5	N1	C6	C7	124.7°	172.8°
C5	N1	C9	C8	122.1°	172.8°
N1	C5	C4	H3	0.2°	0.3°
C5	N1	C6	H5	115.0°	67.3°
C5	N1	C6	H4	4.5°	52.7°
C5	N1	C9	H11	117.8°	52.8°
C5	N1	C9	H10	2.0°	67.3°
N1	C6	C7	H5	120.3°	119.9°
N1	C6	C7	H4	120.3°	120.0°
N1	C6	C7	N2	51.7°	53.8°
C6	N1	C9	C8	56.8°	63.1°
N1	C6	H5	H4	119.3°	120.0°
N1	C6	C7	H7	172.0°	173.5°
N1	C6	C7	H6	68.5°	66.1°
C6	N1	C9	H11	63.2°	177.0°
C6	N1	C9	H10	176.9°	56.9°
C6	C7	N2	H7	120.2°	119.8°
C6	C7	N2	H6	120.2°	119.8°
C6	C7	N2	C8	54.4°	51.1°
C7	C6	N1	C9	54.2°	63.1°
C6	C7	N2	C10	126.8°	128.8°
C7	C6	H5	H4	119.2°	120.1°
C6	C7	H7	H6	119.2°	120.4°
C7	N2	C8	C10	178.8°	180.0°
C7	N2	C8	C9	56.9°	51.2°
C7	N2	C10	O2	173.5°	5.3°
C7	N2	C10	C11	10.0°	174.7°
N2	C7	C6	H5	68.5°	66.1°
N2	C7	C6	H4	172.0°	173.8°
N2	C7	H7	H6	119.3°	120.5°
C7	N2	C8	H9	177.0°	68.5°
C7	N2	C8	H8	63.1°	170.9°
N2	C8	C9	H9	120.1°	119.6°
N2	C8	C9	H8	120.1°	119.9°
N2	C8	C9	N1	56.9°	53.8°
C8	N2	C10	O2	7.9°	174.7°
C8	N2	C10	C11	168.6°	5.3°
C8	N2	C7	H7	174.7°	170.9°
C8	N2	C7	H6	65.8°	68.7°
N2	C8	H9	H8	119.8°	120.6°
N2	C8	C9	H11	63.2°	173.7°
N2	C8	C9	H10	177.0°	66.2°
C8	C9	N1	H11	120.1°	119.9°
C8	C9	N1	H10	120.1°	120.0°
C9	C8	N2	C10	124.3°	128.8°
C9	C8	H9	H8	119.8°	120.4°
C8	C9	H11	H10	119.7°	120.1°
C9	N1	C6	H5	66.0°	56.9°
C9	N1	C6	H4	174.5°	176.9°
N1	C9	C8	H9	177.0°	65.8°
N1	C9	C8	H8	63.2°	173.7°
N1	C9	H11	H10	119.7°	120.0°
N2	C10	O2	C11	176.5°	180.0°
C10	N2	C7	H7	6.6°	9.0°
C10	N2	C7	H6	112.9°	111.4°
C10	N2	C8	H9	4.2°	111.5°
C10	N2	C8	H8	115.7°	9.0°
N2	C10	C11	H15	176.7°	5.5°
N2	C10	C11	H13	63.4°	125.5°
N2	C10	C11	H12	56.6°	114.5°
O2	C10	C11	H15	0.0°	174.5°
O2	C10	C11	H13	120.0°	54.5°
O2	C10	C11	H12	120.0°	65.5°
C10	C11	H15	H13	120.0°	120.0°
C10	C11	H15	H12	120.0°	120.0°
C10	C11	H13	H12	120.0°	120.0°
H3	C4	C3	H2	0.2°	0.0°
H5	C6	C7	H7	51.7°	53.6°
H5	C6	C7	H6	171.2°	174.0°
H4	C6	C7	H7	67.8°	66.4°
H4	C6	C7	H6	51.8°	53.9°
H9	C8	C9	H11	56.9°	54.1°
H9	C8	C9	H10	62.9°	174.2°
H8	C8	C9	H11	176.8°	66.4°
H8	C8	C9	H10	57.0°	53.8°
H	C1	C2	H1	0.0°	0.0°
H15	C11	H13	H12	120.0°	120.0°
H1	C2	C3	H2	0.1°	0.3°

Release date:	2020-03-25
Definition date:	2020-03-16
Last modified:	2020-03-26
Release status:	REL
Processing site:	RCSB
Derived from:	5REM