A1B5P

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C	C1	sing	1.51Å	1.50Å
C1	N	sing	1.37Å	1.38Å	Aromatic
N	C2	sing	1.38Å	1.39Å	Aromatic
C2	C3	doub	1.39Å	1.39Å	Aromatic
C3	C4	sing	1.39Å	1.40Å	Aromatic
C5	C4	sing	1.43Å	1.44Å
N1	C5	trip	1.14Å	1.15Å
C4	C6	doub	1.40Å	1.40Å	Aromatic
C6	C7	sing	1.36Å	1.38Å	Aromatic
C7	C8	doub	1.40Å	1.40Å	Aromatic
C2	C8	sing	1.41Å	1.41Å	Aromatic
C8	C9	sing	1.46Å	1.45Å	Aromatic
C1	C9	doub	1.34Å	1.37Å	Aromatic
C9	C10	sing	1.51Å	1.51Å
C10	C11	sing	1.53Å	1.53Å
C11	N2	sing	1.46Å	1.47Å
N2	C12	sing	1.46Å	1.47Å
C12	C13	sing	1.53Å	1.54Å
C14	C13	sing	1.51Å	1.52Å
N3	C14	sing	1.35Å	1.33Å
O	C14	doub	1.21Å	1.24Å
C13	C15	sing	1.53Å	1.54Å
C15	C16	sing	1.53Å	1.53Å
C16	C17	sing	1.50Å	1.51Å
N2	C17	sing	1.33Å	1.35Å
C17	O1	doub	1.21Å	1.23Å
N3	H15	sing	0.97Å	1.00Å
N3	H14	sing	0.97Å	1.00Å
C6	H6	sing	1.08Å	1.08Å
C7	H7	sing	1.08Å	1.08Å
C10	H8	sing	1.09Å	1.10Å
C10	H9	sing	1.09Å	1.10Å
C13	H1	sing	1.09Å	1.10Å
C15	H17	sing	1.09Å	1.10Å
C15	H16	sing	1.09Å	1.10Å
C16	H19	sing	1.09Å	1.10Å
C16	H18	sing	1.09Å	1.10Å
C12	H13	sing	1.09Å	1.10Å
C12	H12	sing	1.09Å	1.10Å
C11	H11	sing	1.09Å	1.10Å
C11	H10	sing	1.09Å	1.10Å
C	H3	sing	1.09Å	1.10Å
C	H4	sing	1.09Å	1.10Å
C	H2	sing	1.09Å	1.10Å
N	H	sing	0.97Å	1.00Å
C3	H5	sing	1.08Å	1.08Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C	C1	N	119.9°	125.0°
C	C1	C9	130.4°	125.0°
C1	C	H3	109.5°	109.5°
C1	C	H4	109.4°	109.5°
C1	C	H2	109.5°	109.5°
C1	N	C2	109.4°	109.9°
N	C1	C9	109.3°	109.9°
C1	N	H	125.3°	125.0°
N	C2	C3	130.5°	133.4°
N	C2	C8	107.3°	107.1°
C2	N	H	125.3°	125.1°
C2	C3	C4	118.1°	119.7°
C3	C2	C8	122.0°	119.5°
C2	C3	H5	121.0°	120.2°
C3	C4	C5	119.8°	119.8°
C3	C4	C6	120.6°	120.3°
C4	C3	H5	120.9°	120.1°
C4	C5	N1	178.0°	179.9°
C5	C4	C6	119.6°	119.9°
C4	C6	C7	120.5°	120.3°
C4	C6	H6	119.7°	119.8°
C6	C7	C8	120.3°	120.0°
C7	C6	H6	119.8°	119.9°
C6	C7	H7	119.8°	120.0°
C7	C8	C2	118.5°	120.2°
C7	C8	C9	134.4°	133.8°
C8	C7	H7	119.8°	120.0°
C2	C8	C9	106.9°	106.0°
C8	C9	C1	107.1°	107.1°
C8	C9	C10	126.6°	126.5°
C1	C9	C10	126.2°	126.5°
C9	C10	C11	115.6°	109.5°
C9	C10	H8	107.9°	109.5°
C9	C10	H9	107.9°	109.4°
C10	C11	N2	111.3°	109.5°
C11	C10	H8	107.9°	109.5°
C11	C10	H9	107.9°	109.5°
C10	C11	H11	109.0°	109.4°
C10	C11	H10	109.0°	109.5°
C11	N2	C12	114.3°	118.0°
C11	N2	C17	119.3°	117.9°
N2	C11	H11	109.0°	109.4°
N2	C11	H10	109.0°	109.5°
N2	C12	C13	111.7°	110.5°
C12	N2	C17	126.4°	124.1°
N2	C12	H13	108.9°	109.3°
N2	C12	H12	108.9°	109.1°
C12	C13	C14	108.2°	109.7°
C12	C13	C15	107.3°	108.7°
C12	C13	H1	109.8°	109.6°
C13	C12	H13	108.9°	109.3°
C13	C12	H12	108.9°	109.4°
C13	C14	N3	115.5°	120.0°
C13	C14	O	121.1°	120.0°
C14	C13	C15	111.7°	109.6°
C14	C13	H1	110.0°	109.6°
N3	C14	O	123.2°	120.0°
C14	N3	H15	120.0°	120.0°
C14	N3	H14	120.0°	120.0°
C13	C15	C16	109.9°	108.4°
C15	C13	H1	109.8°	109.6°
C13	C15	H17	109.4°	109.6°
C13	C15	H16	109.4°	109.6°
C15	C16	C17	115.6°	109.9°
C16	C15	H17	109.4°	109.7°
C16	C15	H16	109.4°	109.7°
C15	C16	H19	107.9°	109.4°
C15	C16	H18	107.9°	109.4°
C16	C17	N2	117.5°	123.5°
C16	C17	O1	120.3°	118.3°
C17	C16	H19	107.9°	109.4°
C17	C16	H18	107.9°	109.4°
N2	C17	O1	122.2°	118.2°
H15	N3	H14	120.0°	119.9°
H8	C10	H9	109.5°	109.5°
H17	C15	H16	109.5°	109.7°
H19	C16	H18	109.5°	109.3°
H13	C12	H12	109.5°	109.3°
H11	C11	H10	109.5°	109.5°
H3	C	H4	109.5°	109.5°
H3	C	H2	109.4°	109.5°
H4	C	H2	109.5°	109.4°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
C	C1	N	C9	174.0°	180.0°
C	C1	N	C2	172.1°	180.0°
C	C1	C9	C8	171.3°	180.0°
C	C1	C9	C10	5.8°	0.0°
C1	C	H3	H4	120.0°	120.0°
C1	C	H3	H2	120.0°	120.0°
C1	C	H4	H2	120.0°	120.0°
C	C1	N	H	7.9°	0.1°
C1	N	C2	H	180.0°	179.9°
C1	N	C2	C3	173.9°	179.7°
C1	N	C2	C8	1.1°	0.0°
N	C1	C9	C8	1.9°	0.0°
N	C1	C9	C10	179.0°	179.9°
N	C1	C	H3	93.0°	90.0°
N	C1	C	H4	147.0°	149.9°
N	C1	C	H2	27.0°	30.0°
N	C2	C3	C8	174.4°	179.7°
N	C2	C3	C4	172.5°	179.8°
N	C2	C8	C7	175.0°	180.0°
N	C2	C8	C9	0.1°	0.0°
C2	N	C1	C9	1.9°	0.0°
N	C2	C3	H5	7.5°	0.4°
C2	C3	C4	H5	180.0°	179.5°
C2	C3	C4	C5	175.8°	179.7°
C2	C3	C4	C6	2.1°	0.5°
C3	C2	C8	C7	0.5°	0.3°
C3	C2	C8	C9	175.6°	179.8°
C3	C2	N	H	6.0°	0.3°
C3	C4	C5	C6	177.9°	179.8°
C3	C4	C5	N1	173.6°	140.1°
C3	C4	C6	C7	0.9°	0.3°
C4	C3	C2	C8	1.9°	0.5°
C3	C4	C6	H6	179.1°	179.8°
C5	C4	C6	C7	176.9°	180.0°
C5	C4	C6	H6	3.1°	0.0°
C5	C4	C3	H5	4.2°	0.2°
N1	C5	C4	C6	8.5°	39.7°
C4	C6	C7	H6	180.0°	180.0°
C4	C6	C7	C8	0.5°	0.0°
C4	C6	C7	H7	179.5°	180.0°
C6	C4	C3	H5	177.9°	180.0°
C6	C7	C8	H7	180.0°	180.0°
C6	C7	C8	C2	0.7°	0.0°
C6	C7	C8	C9	172.7°	180.0°
C7	C8	C2	C9	175.1°	180.0°
C7	C8	C9	C1	172.8°	180.0°
C7	C8	C9	C10	4.3°	0.1°
C8	C7	C6	H6	179.5°	180.0°
C2	C8	C9	C1	1.2°	0.0°
C2	C8	C9	C10	178.3°	180.0°
C2	C8	C7	H7	179.2°	180.0°
C8	C2	N	H	178.9°	180.0°
C8	C2	C3	H5	178.1°	180.0°
C8	C9	C1	C10	177.1°	179.9°
C8	C9	C10	C11	38.9°	90.0°
C9	C8	C7	H7	7.3°	0.0°
C8	C9	C10	H8	82.0°	30.0°
C8	C9	C10	H9	159.8°	150.0°
C1	C9	C10	C11	144.6°	89.9°
C1	C9	C10	H8	94.5°	150.0°
C1	C9	C10	H9	23.7°	30.0°
C9	C1	C	H3	94.5°	90.0°
C9	C1	C	H4	25.6°	30.0°
C9	C1	C	H2	145.5°	150.0°
C9	C1	N	H	178.1°	180.0°
C9	C10	C11	H8	120.9°	120.0°
C9	C10	C11	H9	120.9°	119.9°
C9	C10	C11	N2	175.8°	180.0°
C9	C10	H8	H9	117.2°	119.9°
C9	C10	C11	H11	55.5°	60.0°
C9	C10	C11	H10	64.0°	60.0°
C10	C11	N2	H11	120.3°	119.9°
C10	C11	N2	H10	120.3°	120.1°
C10	C11	N2	C12	105.2°	90.0°
C10	C11	N2	C17	74.4°	90.1°
C11	C10	H8	H9	117.2°	120.0°
C10	C11	H11	H10	119.2°	120.0°
C11	N2	C12	C17	179.6°	180.0°
C11	N2	C12	C13	153.7°	161.0°
C11	N2	C17	C16	172.7°	177.7°
C11	N2	C17	O1	9.6°	2.2°
N2	C11	C10	H8	63.4°	60.0°
N2	C11	C10	H9	54.9°	60.1°
C11	N2	C12	H13	33.3°	78.8°
C11	N2	C12	H12	86.0°	40.7°
N2	C11	H11	H10	119.1°	120.0°
N2	C12	C13	H13	120.4°	120.3°
N2	C12	C13	H12	120.3°	120.1°
N2	C12	C13	C14	172.6°	170.6°
N2	C12	C13	C15	52.0°	50.7°
C12	N2	C17	C16	6.9°	2.3°
C12	N2	C17	O1	170.9°	177.8°
N2	C12	C13	H1	67.3°	69.0°
N2	C12	H13	H12	118.9°	119.3°
C12	N2	C11	H11	15.0°	30.0°
C12	N2	C11	H10	134.5°	150.0°
C12	C13	C14	C15	117.9°	119.3°
C12	C13	C14	H1	119.9°	120.4°
C12	C13	C14	N3	106.6°	179.3°
C12	C13	C14	O	68.2°	0.7°
C12	C13	C15	H1	119.3°	119.7°
C12	C13	C15	C16	62.1°	67.5°
C13	C12	N2	C17	25.9°	19.1°
C12	C13	C15	H17	177.9°	172.7°
C12	C13	C15	H16	58.0°	52.2°
C13	C12	H13	H12	119.0°	119.6°
C13	C14	N3	O	174.6°	180.0°
C14	C13	C15	H1	122.3°	120.4°
C14	C13	C15	C16	179.5°	172.6°
C13	C14	N3	H15	174.6°	0.0°
C13	C14	N3	H14	5.4°	179.7°
C14	C13	C15	H17	59.4°	52.8°
C14	C13	C15	H16	60.4°	67.7°
C14	C13	C12	H13	67.0°	50.3°
C14	C13	C12	H12	52.3°	69.3°
N3	C14	C13	C15	135.5°	60.0°
C14	N3	H15	H14	179.9°	179.7°
N3	C14	C13	H1	13.4°	60.3°
O	C14	C13	C15	49.8°	120.0°
O	C14	N3	H15	0.0°	180.0°
O	C14	N3	H14	180.0°	0.3°
O	C14	C13	H1	171.9°	119.7°
C13	C15	C16	H17	120.1°	119.7°
C13	C15	C16	H16	120.1°	119.7°
C13	C15	C16	C17	45.0°	48.9°
C13	C15	H17	H16	119.8°	120.5°
C13	C15	C16	H19	75.9°	71.3°
C13	C15	C16	H18	165.9°	169.0°
C15	C13	C12	H13	172.3°	69.6°
C15	C13	C12	H12	68.4°	170.8°
C15	C16	C17	H19	120.9°	120.2°
C15	C16	C17	H18	120.9°	120.1°
C15	C16	C17	N2	16.4°	17.7°
C15	C16	C17	O1	161.4°	162.4°
C16	C15	C13	H1	57.2°	52.2°
C16	C15	H17	H16	119.8°	120.6°
C15	C16	H19	H18	117.2°	119.7°
C16	C17	N2	O1	177.7°	179.9°
C17	C16	C15	H17	165.1°	168.7°
C17	C16	C15	H16	75.1°	70.7°
C17	C16	H19	H18	117.2°	119.8°
N2	C17	C16	H19	104.5°	102.5°
N2	C17	C16	H18	137.3°	137.8°
C17	N2	C12	H13	146.3°	101.2°
C17	N2	C12	H12	94.4°	139.3°
C17	N2	C11	H11	165.4°	150.0°
C17	N2	C11	H10	45.9°	30.0°
O1	C17	C16	H19	77.8°	77.4°
O1	C17	C16	H18	40.5°	42.3°
H6	C6	C7	H7	0.5°	0.0°
H8	C10	C11	H11	176.4°	60.0°
H8	C10	C11	H10	56.9°	180.0°
H9	C10	C11	H11	65.4°	180.0°
H9	C10	C11	H10	175.1°	60.0°
H1	C13	C15	H17	62.9°	67.6°
H1	C13	C15	H16	177.3°	171.9°
H1	C13	C12	H13	53.1°	170.7°
H1	C13	C12	H12	172.4°	51.1°
H17	C15	C16	H19	44.2°	48.5°
H17	C15	C16	H18	74.0°	71.2°
H16	C15	C16	H19	164.0°	169.1°
H16	C15	C16	H18	45.8°	49.4°
H3	C	H4	H2	120.0°	120.0°

Release date:	2025-04-02
Definition date:	2025-03-24
Last modified:	2025-03-28
Release status:	REL
Processing site:	RCSB
Derived from:	7I7H