VRL

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C	O	sing	1.45Å	1.40Å
O1	C1	doub	1.21Å	1.20Å
O	C1	sing	1.34Å	1.30Å
C1	C2	sing	1.51Å	1.54Å
C10	N	sing	1.47Å	1.51Å
C10	C9	sing	1.53Å	1.49Å
N	C2	sing	1.47Å	1.49Å
C2	C3	sing	1.51Å	1.51Å
C9	C8	sing	1.51Å	1.46Å
C3	C8	doub	1.38Å	1.36Å	Aromatic
C3	C4	sing	1.39Å	1.36Å	Aromatic
C8	C7	sing	1.39Å	1.42Å	Aromatic
C4	C5	doub	1.38Å	1.36Å	Aromatic
C7	C6	doub	1.38Å	1.39Å	Aromatic
C5	C6	sing	1.39Å	1.42Å	Aromatic
C6	O2	sing	1.36Å	1.32Å
C7	H1	sing	1.08Å	1.08Å
C9	H2	sing	1.09Å	1.10Å
C9	H3	sing	1.09Å	1.10Å
C5	H4	sing	1.08Å	1.08Å
C4	H5	sing	1.08Å	1.08Å
C2	H6	sing	1.09Å	1.10Å
C	H7	sing	1.09Å	1.10Å
C	H8	sing	1.09Å	1.10Å
C	H9	sing	1.09Å	1.10Å
N	H10	sing	1.01Å	1.00Å
C10	H12	sing	1.09Å	1.10Å
C10	H13	sing	1.09Å	1.10Å
O2	H14	sing	0.97Å	0.95Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C	O	C1	118.0°	117.0°
O	C	H7	109.5°	109.5°
O	C	H8	109.5°	109.5°
O	C	H9	109.5°	109.5°
O1	C1	O	123.6°	120.0°
O1	C1	C2	124.5°	120.0°
O	C1	C2	112.0°	120.0°
C1	C2	N	103.3°	109.2°
C1	C2	C3	112.6°	109.3°
C1	C2	H6	110.2°	109.3°
N	C10	C9	104.5°	108.5°
C10	N	C2	109.4°	110.3°
C10	N	H10	109.5°	111.0°
N	C10	H12	110.7°	109.6°
N	C10	H13	110.7°	109.6°
C10	C9	C8	108.5°	109.9°
C10	C9	H2	109.7°	109.4°
C10	C9	H3	109.7°	109.3°
C9	C10	H12	110.7°	109.7°
C9	C10	H13	110.7°	109.7°
N	C2	C3	109.0°	110.5°
N	C2	H6	110.9°	109.2°
C2	N	H10	109.5°	111.0°
C2	C3	C8	122.9°	121.8°
C2	C3	C4	117.8°	118.3°
C3	C2	H6	110.7°	109.3°
C9	C8	C3	121.4°	121.7°
C9	C8	C7	116.1°	118.4°
C8	C9	H2	109.7°	109.4°
C8	C9	H3	109.7°	109.4°
C8	C3	C4	119.2°	119.8°
C3	C8	C7	122.5°	119.9°
C3	C4	C5	121.0°	120.5°
C3	C4	H5	119.5°	119.8°
C8	C7	C6	117.6°	120.3°
C8	C7	H1	121.2°	119.8°
C4	C5	C6	121.1°	119.8°
C4	C5	H4	119.5°	120.1°
C5	C4	H5	119.5°	119.7°
C7	C6	C5	118.5°	119.7°
C7	C6	O2	125.7°	120.1°
C6	C7	H1	121.2°	119.8°
C5	C6	O2	115.8°	120.1°
C6	C5	H4	119.4°	120.1°
C6	O2	H14	109.5°	114.0°
H2	C9	H3	109.5°	109.4°
H7	C	H8	109.4°	109.4°
H7	C	H9	109.5°	109.4°
H8	C	H9	109.5°	109.5°
H12	C10	H13	109.4°	109.8°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
C	O	C1	O1	0.9°	0.0°
C	O	C1	C2	180.0°	180.0°
O	C	H7	H8	120.0°	120.0°
O	C	H7	H9	120.0°	120.0°
O	C	H8	H9	120.0°	120.0°
O1	C1	O	C2	179.1°	180.0°
O1	C1	C2	N	25.4°	21.1°
O1	C1	C2	C3	92.0°	99.9°
O1	C1	C2	H6	143.9°	140.5°
O	C1	C2	N	153.7°	159.0°
O	C1	C2	C3	88.9°	80.0°
O	C1	C2	H6	35.2°	39.6°
C1	O	C	H7	180.0°	180.0°
C1	O	C	H8	60.0°	60.0°
C1	O	C	H9	60.0°	60.0°
C1	C2	N	C10	72.6°	172.8°
C1	C2	N	C3	119.9°	120.3°
C1	C2	N	H6	118.0°	119.5°
C1	C2	C3	H6	123.8°	119.6°
C1	C2	C3	C8	100.1°	137.9°
C1	C2	C3	C4	75.8°	42.4°
C1	C2	N	H10	167.5°	63.7°
N	C10	C9	H12	119.2°	119.7°
N	C10	C9	H13	119.2°	119.7°
C10	N	C2	H10	120.0°	123.5°
C10	N	C2	C3	47.4°	52.5°
N	C10	C9	C8	62.6°	50.5°
N	C10	C9	H2	177.6°	170.6°
N	C10	C9	H3	57.2°	69.6°
C10	N	C2	H6	169.4°	67.7°
N	C10	H12	H13	122.3°	120.4°
C9	C10	N	C2	74.3°	71.3°
C10	C9	C8	H2	119.9°	120.1°
C10	C9	C8	H3	119.9°	120.0°
C10	C9	C8	C3	31.1°	17.1°
C10	C9	C8	C7	148.0°	163.0°
C10	C9	H2	H3	120.5°	119.7°
C9	C10	N	H10	45.6°	165.3°
C9	C10	H12	H13	122.3°	120.5°
N	C2	C3	H6	122.2°	120.2°
N	C2	C3	C8	13.8°	17.7°
N	C2	C3	C4	170.3°	162.7°
C2	N	C10	H12	44.9°	48.5°
C2	N	C10	H13	166.5°	169.0°
C2	C3	C8	C9	5.9°	0.7°
C2	C3	C8	C4	175.8°	179.7°
C2	C3	C8	C7	173.1°	179.4°
C2	C3	C4	C5	173.4°	179.2°
C2	C3	C4	H5	6.6°	0.3°
C3	C2	N	H10	72.6°	176.0°
C9	C8	C3	C7	179.0°	179.9°
C9	C8	C3	C4	178.3°	179.7°
C9	C8	C7	C6	179.4°	179.7°
C9	C8	C7	H1	0.6°	0.1°
C8	C9	H2	H3	120.4°	119.8°
C8	C9	C10	H12	56.6°	69.3°
C8	C9	C10	H13	178.2°	170.1°
C8	C3	C4	C5	2.7°	0.5°
C3	C8	C7	C6	0.4°	0.2°
C3	C8	C7	H1	179.6°	179.8°
C3	C8	C9	H2	150.9°	137.2°
C3	C8	C9	H3	88.8°	103.0°
C8	C3	C4	H5	177.3°	180.0°
C8	C3	C2	H6	136.0°	102.5°
C4	C3	C8	C7	2.7°	0.3°
C3	C4	C5	H5	180.0°	179.5°
C3	C4	C5	C6	0.3°	0.6°
C3	C4	C5	H4	179.7°	180.0°
C4	C3	C2	H6	48.1°	77.1°
C8	C7	C6	H1	180.0°	179.6°
C8	C7	C6	C5	2.0°	0.3°
C8	C7	C6	O2	177.1°	179.7°
C7	C8	C9	H2	28.1°	42.9°
C7	C8	C9	H3	92.2°	77.0°
C4	C5	C6	C7	2.1°	0.5°
C4	C5	C6	H4	180.0°	179.4°
C4	C5	C6	O2	177.1°	179.5°
C7	C6	C5	O2	179.2°	179.9°
C7	C6	C5	H4	177.9°	179.9°
C7	C6	O2	H14	180.0°	90.0°
C5	C6	C7	H1	178.0°	179.9°
C6	C5	C4	H5	179.7°	179.9°
C5	C6	O2	H14	0.9°	90.0°
O2	C6	C7	H1	2.9°	0.1°
O2	C6	C5	H4	2.9°	0.2°
H2	C9	C10	H12	63.2°	50.9°
H2	C9	C10	H13	58.3°	69.7°
H3	C9	C10	H12	176.5°	170.7°
H3	C9	C10	H13	62.0°	50.1°
H4	C5	C4	H5	0.3°	0.5°
H6	C2	N	H10	49.5°	55.7°
H7	C	H8	H9	120.0°	119.9°
H10	N	C10	H12	164.9°	75.0°
H10	N	C10	H13	73.6°	45.5°

Release date:	2022-11-02
Definition date:	2022-09-02
Last modified:	2022-10-28
Release status:	REL
Processing site:	RCSB
Derived from:	7FM1