S5J

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C4	C3	doub	1.38Å	1.38Å	Aromatic
C4	C5	sing	1.38Å	1.39Å	Aromatic
C3	C2	sing	1.38Å	1.40Å	Aromatic
C5	C6	doub	1.39Å	1.42Å	Aromatic
C2	C1	doub	1.39Å	1.41Å	Aromatic
C6	C1	sing	1.39Å	1.43Å	Aromatic
C6	N	sing	1.40Å	1.47Å
C1	O	sing	1.36Å	1.38Å
N	C10	sing	1.47Å	1.47Å
N	C7	sing	1.47Å	1.48Å
C10	C9	sing	1.53Å	1.55Å
O	C	sing	1.43Å	1.43Å
C7	C8	sing	1.53Å	1.57Å
C9	N1	sing	1.47Å	1.54Å
N1	C8	sing	1.47Å	1.55Å
N1	C11	sing	1.47Å	1.56Å
C11	C12	sing	1.47Å	1.46Å
C12	N2	trip	1.14Å	1.18Å
C4	H2	sing	1.08Å	1.08Å
C5	H3	sing	1.08Å	1.08Å
C7	H4	sing	1.09Å	1.10Å
C7	H5	sing	1.09Å	1.10Å
C8	H6	sing	1.09Å	1.10Å
C8	H7	sing	1.09Å	1.10Å
C10	H8	sing	1.09Å	1.10Å
C10	H9	sing	1.09Å	1.10Å
C	H10	sing	1.09Å	1.10Å
C	H11	sing	1.09Å	1.10Å
C	H12	sing	1.09Å	1.10Å
C11	H13	sing	1.09Å	1.10Å
C11	H14	sing	1.09Å	1.10Å
C2	H15	sing	1.08Å	1.08Å
C3	H16	sing	1.08Å	1.08Å
C9	H17	sing	1.09Å	1.10Å
C9	H18	sing	1.09Å	1.10Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C3	C4	C5	120.2°	120.2°
C4	C3	C2	120.5°	120.2°
C3	C4	H2	119.9°	119.9°
C4	C3	H16	119.7°	119.9°
C4	C5	C6	121.3°	119.9°
C5	C4	H2	119.9°	119.9°
C4	C5	H3	119.3°	120.0°
C3	C2	C1	120.1°	120.0°
C3	C2	H15	119.9°	120.1°
C2	C3	H16	119.7°	119.9°
C5	C6	C1	117.7°	119.8°
C5	C6	N	115.5°	120.0°
C6	C5	H3	119.3°	120.0°
C2	C1	C6	120.1°	119.9°
C2	C1	O	124.6°	120.1°
C1	C2	H15	119.9°	120.0°
C1	C6	N	126.7°	120.1°
C6	C1	O	115.3°	120.1°
C6	N	C10	119.5°	111.0°
C6	N	C7	121.6°	111.0°
C1	O	C	119.6°	117.0°
C10	N	C7	114.3°	110.9°
N	C10	C9	115.0°	109.4°
N	C10	H8	108.1°	109.5°
N	C10	H9	108.0°	109.6°
N	C7	C8	113.5°	109.4°
N	C7	H4	108.4°	109.5°
N	C7	H5	108.4°	109.5°
C10	C9	N1	109.4°	109.4°
C9	C10	H8	108.1°	109.5°
C9	C10	H9	108.1°	109.5°
C10	C9	H17	109.5°	109.5°
C10	C9	H18	109.5°	109.5°
O	C	H10	109.5°	109.4°
O	C	H11	109.5°	109.5°
O	C	H12	109.5°	109.5°
C7	C8	N1	108.1°	109.4°
C8	C7	H4	108.4°	109.5°
C8	C7	H5	108.4°	109.5°
C7	C8	H6	109.8°	109.5°
C7	C8	H7	109.8°	109.5°
C9	N1	C8	109.8°	110.9°
C9	N1	C11	111.9°	111.0°
N1	C9	H17	109.5°	109.5°
N1	C9	H18	109.5°	109.5°
C8	N1	C11	110.7°	111.0°
N1	C8	H6	109.8°	109.5°
N1	C8	H7	109.8°	109.5°
N1	C11	C12	110.1°	109.5°
N1	C11	H13	109.3°	109.4°
N1	C11	H14	109.3°	109.5°
C11	C12	N2	169.3°	179.9°
C12	C11	H13	109.3°	109.4°
C12	C11	H14	109.3°	109.5°
H4	C7	H5	109.5°	109.5°
H6	C8	H7	109.4°	109.5°
H8	C10	H9	109.5°	109.5°
H10	C	H11	109.5°	109.5°
H10	C	H12	109.4°	109.5°
H11	C	H12	109.5°	109.5°
H13	C11	H14	109.5°	109.5°
H17	C9	H18	109.5°	109.5°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
C3	C4	C5	H2	180.0°	179.8°
C4	C3	C2	H16	180.0°	179.9°
C3	C4	C5	C6	0.0°	0.1°
C4	C3	C2	C1	0.4°	0.1°
C3	C4	C5	H3	180.0°	180.0°
C4	C3	C2	H15	179.7°	180.0°
C5	C4	C3	C2	0.2°	0.1°
C4	C5	C6	H3	180.0°	180.0°
C4	C5	C6	C1	0.8°	0.0°
C4	C5	C6	N	177.1°	180.0°
C5	C4	C3	H16	179.8°	180.0°
C3	C2	C1	H15	180.0°	180.0°
C3	C2	C1	C6	1.2°	0.1°
C3	C2	C1	O	177.5°	180.0°
C2	C3	C4	H2	179.8°	179.7°
C5	C6	C1	C2	1.4°	0.0°
C5	C6	C1	N	177.7°	180.0°
C5	C6	C1	O	177.5°	180.0°
C5	C6	N	C10	29.9°	60.1°
C5	C6	N	C7	124.8°	63.8°
C6	C5	C4	H2	180.0°	179.7°
C2	C1	C6	O	178.8°	179.9°
C2	C1	C6	N	176.3°	180.0°
C2	C1	O	C	0.3°	0.1°
C1	C2	C3	H16	179.7°	180.0°
C1	C6	N	C10	147.8°	119.9°
C1	C6	N	C7	57.5°	116.2°
C6	C1	O	C	179.0°	180.0°
C1	C6	C5	H3	179.2°	180.0°
C6	C1	C2	H15	178.9°	180.0°
N	C6	C1	O	4.9°	0.0°
C6	N	C10	C7	156.5°	123.9°
C6	N	C10	C9	156.2°	176.8°
C6	N	C7	C8	154.9°	176.8°
N	C6	C5	H3	2.9°	0.0°
C6	N	C7	H4	34.3°	63.3°
C6	N	C7	H5	84.5°	56.8°
C6	N	C10	H8	83.0°	63.3°
C6	N	C10	H9	35.4°	56.8°
C1	O	C	H10	180.0°	180.0°
C1	O	C	H11	60.0°	60.0°
C1	O	C	H12	60.0°	60.0°
O	C1	C2	H15	2.4°	0.0°
N	C10	C9	H8	120.8°	119.9°
N	C10	C9	H9	120.8°	120.1°
C10	N	C7	C8	49.1°	59.3°
N	C10	C9	N1	51.5°	58.4°
C10	N	C7	H4	169.7°	60.6°
C10	N	C7	H5	71.5°	179.2°
N	C10	H8	H9	117.4°	120.1°
N	C10	C9	H17	171.5°	61.6°
N	C10	C9	H18	68.5°	178.4°
C7	N	C10	C9	47.3°	59.3°
N	C7	C8	H4	120.6°	120.0°
N	C7	C8	H5	120.6°	119.9°
N	C7	C8	N1	55.3°	58.4°
N	C7	H4	H5	118.1°	120.1°
N	C7	C8	H6	64.5°	178.3°
N	C7	C8	H7	175.1°	61.6°
C7	N	C10	H8	73.5°	60.6°
C7	N	C10	H9	168.1°	179.3°
C10	C9	N1	H17	120.0°	120.0°
C10	C9	N1	H18	120.0°	120.0°
C10	C9	N1	C8	58.2°	59.3°
C10	C9	N1	C11	178.4°	176.8°
C9	C10	H8	H9	117.5°	120.0°
C10	C9	H17	H18	120.0°	120.1°
O	C	H10	H11	120.0°	120.0°
O	C	H10	H12	120.0°	120.0°
O	C	H11	H12	120.0°	120.0°
C7	C8	N1	C9	59.9°	59.3°
C7	C8	N1	H6	119.8°	119.9°
C7	C8	N1	H7	119.8°	120.0°
C7	C8	N1	C11	176.0°	176.8°
C8	C7	H4	H5	118.2°	120.0°
C7	C8	H6	H7	120.6°	120.1°
C9	N1	C8	C11	124.1°	123.9°
C9	N1	C11	C12	47.7°	66.2°
C9	N1	C8	H6	59.9°	179.3°
C9	N1	C8	H7	179.7°	60.7°
N1	C9	C10	H8	69.3°	61.6°
N1	C9	C10	H9	172.3°	178.4°
C9	N1	C11	H13	167.8°	53.8°
C9	N1	C11	H14	72.4°	173.8°
N1	C9	H17	H18	120.0°	120.0°
C8	N1	C11	C12	75.2°	170.0°
N1	C8	C7	H4	175.9°	61.6°
N1	C8	C7	H5	65.3°	178.4°
N1	C8	H6	H7	120.6°	120.1°
C8	N1	C11	H13	44.9°	70.0°
C8	N1	C11	H14	164.8°	50.0°
C8	N1	C9	H17	178.2°	60.7°
C8	N1	C9	H18	61.8°	179.3°
N1	C11	C12	H13	120.1°	120.0°
N1	C11	C12	H14	120.1°	120.0°
N1	C11	C12	N2	0.5°	28.1°
C11	N1	C8	H6	64.2°	56.8°
C11	N1	C8	H7	56.2°	63.2°
N1	C11	H13	H14	119.7°	120.0°
C11	N1	C9	H17	58.4°	63.2°
C11	N1	C9	H18	61.6°	56.8°
C12	C11	H13	H14	119.7°	120.0°
N2	C12	C11	H13	120.6°	148.0°
N2	C12	C11	H14	119.6°	92.0°
H2	C4	C5	H3	0.0°	0.3°
H2	C4	C3	H16	0.2°	0.2°
H4	C7	C8	H6	56.1°	58.4°
H4	C7	C8	H7	64.3°	178.5°
H5	C7	C8	H6	174.9°	61.7°
H5	C7	C8	H7	54.5°	58.4°
H8	C10	C9	H17	50.7°	178.5°
H8	C10	C9	H18	170.7°	58.4°
H9	C10	C9	H17	67.7°	58.5°
H9	C10	C9	H18	52.3°	61.6°
H10	C	H11	H12	120.0°	120.0°
H15	C2	C3	H16	0.3°	0.1°

Release date:	2020-04-22
Definition date:	2020-03-04
Last modified:	2020-04-17
Release status:	REL
Processing site:	RCSB
Derived from:	5RAQ