W2I

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
N	C4	sing	1.40Å	1.33Å
C5	C4	doub	1.39Å	1.37Å	Aromatic
C5	C	sing	1.38Å	1.31Å	Aromatic
C4	C3	sing	1.39Å	1.42Å	Aromatic
C	C1	doub	1.38Å	1.38Å	Aromatic
C3	C2	doub	1.38Å	1.38Å	Aromatic
C1	C2	sing	1.38Å	1.36Å	Aromatic
C2	C6	sing	1.51Å	1.50Å
C6	N1	sing	1.47Å	1.55Å
N1	C7	sing	1.47Å	1.50Å
N1	C11	sing	1.47Å	1.52Å
C7	C8	sing	1.53Å	1.54Å
C11	C10	sing	1.53Å	1.54Å
C8	C9	sing	1.53Å	1.55Å
C9	C10	sing	1.53Å	1.53Å
C9	O	sing	1.43Å	1.41Å
C7	H2	sing	1.09Å	1.10Å
C7	H3	sing	1.09Å	1.10Å
C8	H4	sing	1.09Å	1.10Å
C8	H5	sing	1.09Å	1.10Å
C9	H6	sing	1.09Å	1.10Å
C1	H7	sing	1.08Å	1.08Å
C5	H8	sing	1.08Å	1.08Å
C6	H9	sing	1.09Å	1.10Å
C6	H10	sing	1.09Å	1.10Å
C3	H11	sing	1.08Å	1.08Å
O	H12	sing	0.97Å	0.95Å
C10	H13	sing	1.09Å	1.10Å
C10	H14	sing	1.09Å	1.10Å
C11	H15	sing	1.09Å	1.10Å
C11	H16	sing	1.09Å	1.10Å
N	H17	sing	0.97Å	1.00Å
N	H18	sing	0.97Å	1.00Å
C	H19	sing	1.08Å	1.08Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
N	C4	C5	118.3°	120.1°
N	C4	C3	120.8°	120.1°
C4	N	H17	109.5°	120.0°
C4	N	H18	109.5°	120.0°
C4	C5	C	118.8°	119.9°
C5	C4	C3	121.0°	119.9°
C4	C5	H8	120.6°	120.0°
C5	C	C1	122.2°	120.1°
C	C5	H8	120.5°	120.1°
C5	C	H19	118.9°	120.0°
C4	C3	C2	117.8°	119.9°
C4	C3	H11	121.1°	120.1°
C	C1	C2	120.3°	120.2°
C	C1	H7	119.9°	119.9°
C1	C	H19	118.9°	119.9°
C3	C2	C1	119.9°	120.1°
C3	C2	C6	120.5°	120.0°
C2	C3	H11	121.1°	120.0°
C1	C2	C6	119.6°	120.0°
C2	C1	H7	119.8°	119.9°
C2	C6	N1	107.1°	109.5°
C2	C6	H9	110.1°	109.4°
C2	C6	H10	110.0°	109.5°
C6	N1	C7	113.8°	111.0°
C6	N1	C11	115.3°	111.0°
N1	C6	H9	110.0°	109.5°
N1	C6	H10	110.1°	109.5°
C7	N1	C11	111.0°	111.2°
N1	C7	C8	111.5°	109.5°
N1	C7	H2	109.0°	109.5°
N1	C7	H3	109.0°	109.5°
N1	C11	C10	110.9°	109.5°
N1	C11	H15	109.1°	109.5°
N1	C11	H16	109.1°	109.5°
C7	C8	C9	115.4°	109.3°
C8	C7	H2	109.0°	109.5°
C8	C7	H3	109.0°	109.4°
C7	C8	H4	107.9°	109.5°
C7	C8	H5	108.0°	109.5°
C11	C10	C9	112.5°	109.3°
C11	C10	H13	108.7°	109.5°
C11	C10	H14	108.7°	109.5°
C10	C11	H15	109.1°	109.5°
C10	C11	H16	109.1°	109.5°
C8	C9	C10	109.3°	109.1°
C8	C9	O	101.9°	109.5°
C9	C8	H4	108.0°	109.5°
C9	C8	H5	107.9°	109.5°
C8	C9	H6	110.7°	109.5°
C10	C9	O	110.8°	109.5°
C10	C9	H6	111.0°	109.5°
C9	C10	H13	108.7°	109.5°
C9	C10	H14	108.7°	109.4°
O	C9	H6	112.8°	109.6°
C9	O	H12	109.5°	114.0°
H2	C7	H3	109.5°	109.5°
H4	C8	H5	109.5°	109.5°
H9	C6	H10	109.5°	109.5°
H13	C10	H14	109.4°	109.5°
H15	C11	H16	109.5°	109.5°
H17	N	H18	109.5°	120.0°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
N	C4	C5	C3	179.4°	179.9°
N	C4	C5	C	179.7°	180.0°
N	C4	C3	C2	179.4°	179.7°
N	C4	C5	H8	0.2°	0.1°
N	C4	C3	H11	0.6°	0.2°
C4	N	H17	H18	120.0°	179.9°
C4	C5	C	H8	180.0°	179.9°
C4	C5	C	C1	0.7°	0.1°
C5	C4	C3	C2	0.0°	0.4°
C5	C4	C3	H11	180.0°	179.9°
C5	C4	N	H17	180.0°	0.0°
C5	C4	N	H18	60.0°	179.9°
C4	C5	C	H19	179.3°	179.9°
C	C5	C4	C3	0.9°	0.1°
C5	C	C1	H19	180.0°	180.0°
C5	C	C1	C2	0.3°	0.0°
C5	C	C1	H7	179.7°	179.6°
C4	C3	C2	H11	180.0°	179.5°
C4	C3	C2	C1	1.0°	0.5°
C4	C3	C2	C6	177.4°	179.5°
C3	C4	C5	H8	179.2°	179.9°
C3	C4	N	H17	0.6°	179.8°
C3	C4	N	H18	119.4°	0.2°
C	C1	C2	C3	1.2°	0.3°
C	C1	C2	H7	180.0°	179.6°
C	C1	C2	C6	177.3°	179.7°
C1	C	C5	H8	179.3°	179.8°
C3	C2	C1	C6	178.4°	180.0°
C3	C2	C6	N1	82.4°	90.0°
C3	C2	C1	H7	178.8°	180.0°
C3	C2	C6	H9	37.2°	150.0°
C3	C2	C6	H10	157.9°	30.0°
C1	C2	C6	N1	96.0°	90.0°
C1	C2	C6	H9	144.4°	30.0°
C1	C2	C6	H10	23.7°	149.9°
C1	C2	C3	H11	179.0°	180.0°
C2	C1	C	H19	179.7°	180.0°
C2	C6	N1	H9	119.6°	119.9°
C2	C6	N1	H10	119.6°	120.0°
C2	C6	N1	C7	93.5°	170.0°
C2	C6	N1	C11	136.6°	65.8°
C6	C2	C1	H7	2.8°	0.1°
C2	C6	H9	H10	121.1°	120.0°
C6	C2	C3	H11	2.6°	0.0°
C6	N1	C7	C11	132.0°	124.1°
C6	N1	C7	C8	147.4°	174.2°
C6	N1	C11	C10	165.4°	174.1°
C6	N1	C7	H2	92.3°	54.1°
C6	N1	C7	H3	27.1°	65.9°
N1	C6	H9	H10	121.1°	120.0°
C6	N1	C11	H15	74.4°	65.8°
C6	N1	C11	H16	45.2°	54.2°
N1	C7	C8	H2	120.3°	120.1°
N1	C7	C8	H3	120.3°	120.0°
C7	N1	C11	C10	63.4°	61.8°
N1	C7	C8	C9	43.4°	59.1°
N1	C7	H2	H3	119.1°	120.0°
N1	C7	C8	H4	164.3°	60.8°
N1	C7	C8	H5	77.5°	179.1°
C7	N1	C6	H9	26.2°	70.1°
C7	N1	C6	H10	146.9°	49.9°
C7	N1	C11	H15	56.8°	58.3°
C7	N1	C11	H16	176.4°	178.3°
C11	N1	C7	C8	15.4°	61.7°
N1	C11	C10	H15	120.2°	120.0°
N1	C11	C10	H16	120.2°	120.0°
N1	C11	C10	C9	51.2°	59.2°
C11	N1	C7	H2	135.7°	178.2°
C11	N1	C7	H3	104.9°	58.3°
C11	N1	C6	H9	103.7°	54.2°
C11	N1	C6	H10	17.0°	174.2°
N1	C11	C10	H13	171.7°	60.7°
N1	C11	C10	H14	69.3°	179.1°
N1	C11	H15	H16	119.3°	120.0°
C7	C8	C9	H4	120.9°	119.9°
C7	C8	C9	H5	120.9°	120.0°
C7	C8	C9	C10	54.4°	57.6°
C7	C8	C9	O	171.7°	62.2°
C8	C7	H2	H3	119.1°	119.9°
C7	C8	H4	H5	117.3°	120.1°
C7	C8	C9	H6	68.1°	177.5°
C11	C10	C9	C8	5.8°	57.7°
C11	C10	C9	H13	120.5°	120.0°
C11	C10	C9	H14	120.5°	119.9°
C11	C10	C9	O	117.3°	62.2°
C11	C10	C9	H6	116.6°	177.5°
C11	C10	H13	H14	118.6°	120.1°
C10	C11	H15	H16	119.3°	120.0°
C8	C9	C10	O	111.5°	119.8°
C8	C9	C10	H6	122.4°	119.9°
C8	C9	O	H6	118.7°	120.1°
C9	C8	C7	H2	76.9°	179.2°
C9	C8	C7	H3	163.7°	60.8°
C9	C8	H4	H5	117.3°	120.1°
C8	C9	O	H12	180.0°	180.0°
C8	C9	C10	H13	114.7°	62.3°
C8	C9	C10	H14	126.3°	177.6°
C10	C9	O	H6	125.1°	120.2°
C10	C9	C8	H4	175.3°	62.3°
C10	C9	C8	H5	66.5°	177.7°
C10	C9	O	H12	63.7°	60.4°
C9	C10	H13	H14	118.6°	120.0°
C9	C10	C11	H15	69.0°	60.8°
C9	C10	C11	H16	171.4°	179.2°
O	C9	C8	H4	67.4°	177.8°
O	C9	C8	H5	50.8°	57.8°
O	C9	C10	H13	3.2°	177.9°
O	C9	C10	H14	122.2°	57.8°
H2	C7	C8	H4	44.0°	59.2°
H2	C7	C8	H5	162.2°	60.8°
H3	C7	C8	H4	75.4°	179.2°
H3	C7	C8	H5	42.8°	59.1°
H4	C8	C9	H6	52.7°	57.6°
H5	C8	C9	H6	171.0°	62.5°
H6	C9	O	H12	61.3°	59.8°
H6	C9	C10	H13	122.9°	57.6°
H6	C9	C10	H14	3.9°	62.5°
H7	C1	C	H19	0.3°	0.3°
H8	C5	C	H19	0.7°	0.1°
H13	C10	C11	H15	51.4°	179.2°
H13	C10	C11	H16	68.1°	59.2°
H14	C10	C11	H15	170.5°	59.1°
H14	C10	C11	H16	50.9°	60.9°

Release date:	2022-11-02
Definition date:	2022-09-02
Last modified:	2022-10-28
Release status:	REL
Processing site:	RCSB
Derived from:	7FJY