BPP

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C1	C2	doub	1.39Å	1.44Å	Aromatic
C1	C6	sing	1.40Å	1.42Å	Aromatic
C1	C13	sing	1.48Å	1.42Å
C2	C3	sing	1.40Å	1.42Å	Aromatic
C2	H2	sing	1.08Å	1.08Å
C3	C4	doub	1.41Å	1.42Å	Aromatic
C3	C10	sing	1.42Å	1.39Å	Aromatic
C4	C5	sing	1.39Å	1.43Å	Aromatic
C4	N12	sing	1.37Å	1.32Å	Aromatic
C5	C6	doub	1.36Å	1.41Å	Aromatic
C5	H5	sing	1.08Å	1.08Å
C6	H6	sing	1.08Å	1.08Å
C10	C11	doub	1.36Å	1.40Å	Aromatic
C10	H10	sing	1.08Å	1.08Å
C11	N12	sing	1.38Å	1.37Å	Aromatic
C11	C17	sing	1.47Å	1.44Å
C13	N14	sing	1.38Å	1.32Å
C13	N15	doub	1.30Å	1.31Å
N14	H141	sing	0.97Å	1.00Å
N14	H142	sing	0.97Å	1.00Å
N15	H151	sing	0.97Å	1.00Å
C17	O18	doub	1.22Å	1.24Å
C17	N19	sing	1.35Å	1.49Å
N19	C20	sing	1.47Å	1.53Å
N19	C24	sing	1.47Å	1.46Å
C20	C21	sing	1.53Å	1.56Å
C20	H201	sing	1.09Å	1.10Å
C20	H202	sing	1.09Å	1.10Å
C21	C22	sing	1.53Å	1.53Å
C21	H211	sing	1.09Å	1.10Å
C21	H212	sing	1.09Å	1.10Å
C22	C23	sing	1.53Å	1.59Å
C22	C33	sing	1.53Å	1.56Å
C22	H22	sing	1.09Å	1.10Å
C23	C24	sing	1.54Å	1.49Å
C23	H231	sing	1.09Å	1.10Å
C23	H232	sing	1.09Å	1.10Å
C24	H241	sing	1.09Å	1.10Å
C24	H242	sing	1.09Å	1.10Å
C33	C35	sing	1.51Å	1.56Å
C33	H331	sing	1.09Å	1.10Å
C33	H332	sing	1.09Å	1.10Å
C35	C38	sing	1.38Å	1.45Å	Aromatic
C35	C42	doub	1.38Å	1.43Å	Aromatic
C38	C39	doub	1.38Å	1.41Å	Aromatic
C38	H38	sing	1.08Å	1.08Å
C39	C40	sing	1.38Å	1.41Å	Aromatic
C39	H39	sing	1.08Å	1.08Å
C40	C41	doub	1.38Å	1.42Å	Aromatic
C40	H40	sing	1.08Å	1.08Å
C41	C42	sing	1.38Å	1.40Å	Aromatic
C41	H41	sing	1.08Å	1.08Å
C42	H42	sing	1.08Å	1.08Å
N12	H1	sing	0.97Å	1.00Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C2	C1	C6	120.6°	120.2°
C2	C1	C13	121.3°	119.9°
C1	C2	C3	118.1°	119.5°
C1	C2	H2	120.9°	120.3°
C6	C1	C13	118.1°	119.9°
C1	C6	C5	120.8°	120.6°
C1	C6	H6	119.6°	119.7°
C1	C13	N14	115.2°	120.1°
C1	C13	N15	123.3°	120.0°
C3	C2	H2	121.0°	120.2°
C2	C3	C4	120.9°	119.7°
C2	C3	C10	133.9°	133.3°
C4	C3	C10	105.2°	107.0°
C3	C4	C5	120.5°	119.7°
C3	C4	N12	108.8°	107.4°
C3	C10	C11	109.0°	107.7°
C3	C10	H10	125.5°	126.2°
C5	C4	N12	130.8°	132.9°
C4	C5	C6	119.2°	120.3°
C4	C5	H5	120.4°	119.9°
C4	N12	C11	111.0°	108.8°
C4	N12	H1	124.5°	125.6°
C6	C5	H5	120.4°	119.9°
C5	C6	H6	119.6°	119.6°
C11	C10	H10	125.5°	126.1°
C10	C11	N12	106.0°	109.2°
C10	C11	C17	130.1°	125.4°
N12	C11	C17	123.8°	125.4°
C11	N12	H1	124.5°	125.5°
C11	C17	O18	123.0°	120.0°
C11	C17	N19	117.3°	120.0°
N14	C13	N15	121.4°	119.9°
C13	N14	H141	120.0°	119.9°
C13	N14	H142	120.0°	120.1°
C13	N15	H151	112.0°	120.1°
H141	N14	H142	120.0°	120.0°
O18	C17	N19	119.7°	120.0°
C17	N19	C20	123.4°	120.6°
C17	N19	C24	123.0°	120.6°
C20	N19	C24	113.6°	118.8°
N19	C20	C21	102.5°	108.8°
N19	C20	H201	111.2°	109.6°
N19	C20	H202	111.2°	109.6°
N19	C24	C23	103.7°	108.5°
N19	C24	H241	110.9°	109.6°
N19	C24	H242	110.9°	109.6°
C21	C20	H201	111.2°	109.6°
C21	C20	H202	111.2°	109.6°
C20	C21	C22	109.7°	109.3°
C20	C21	H211	109.4°	109.5°
C20	C21	H212	109.4°	109.5°
H201	C20	H202	109.5°	109.7°
C22	C21	H211	109.4°	109.5°
C22	C21	H212	109.4°	109.5°
C21	C22	C23	111.4°	109.6°
C21	C22	C33	113.0°	109.5°
C21	C22	H22	108.2°	109.5°
H211	C21	H212	109.5°	109.5°
C23	C22	C33	108.9°	109.4°
C23	C22	H22	107.4°	109.4°
C22	C23	C24	109.9°	109.2°
C22	C23	H231	109.4°	109.5°
C22	C23	H232	109.4°	109.6°
C33	C22	H22	107.7°	109.4°
C22	C33	C35	111.1°	109.5°
C22	C33	H331	109.1°	109.5°
C22	C33	H332	109.1°	109.5°
C24	C23	H231	109.4°	109.6°
C24	C23	H232	109.4°	109.4°
C23	C24	H241	110.9°	109.7°
C23	C24	H242	110.9°	109.7°
H231	C23	H232	109.5°	109.6°
H241	C24	H242	109.5°	109.7°
C35	C33	H331	109.1°	109.5°
C35	C33	H332	109.1°	109.5°
C33	C35	C38	121.6°	120.0°
C33	C35	C42	120.2°	120.0°
H331	C33	H332	109.5°	109.5°
C38	C35	C42	118.2°	120.0°
C35	C38	C39	121.4°	120.0°
C35	C38	H38	119.3°	119.9°
C35	C42	C41	120.4°	120.0°
C35	C42	H42	119.8°	120.0°
C39	C38	H38	119.3°	120.1°
C38	C39	C40	118.5°	120.0°
C38	C39	H39	120.8°	120.0°
C40	C39	H39	120.7°	120.0°
C39	C40	C41	121.4°	120.0°
C39	C40	H40	119.3°	120.0°
C41	C40	H40	119.3°	120.0°
C40	C41	C42	120.2°	120.0°
C40	C41	H41	119.9°	120.0°
C42	C41	H41	119.9°	120.0°
C41	C42	H42	119.8°	120.0°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
C2	C1	C6	C13	179.0°	179.7°
C1	C2	C3	H2	180.0°	180.0°
C1	C2	C3	C4	0.2°	0.0°
C1	C2	C3	C10	179.1°	179.9°
C2	C1	C6	C5	0.7°	0.0°
C2	C1	C6	H6	179.3°	179.9°
C2	C1	C13	N14	149.5°	180.0°
C2	C1	C13	N15	29.5°	0.0°
C6	C1	C2	C3	0.5°	0.0°
C6	C1	C2	H2	179.5°	180.0°
C1	C6	C5	C4	0.6°	0.0°
C1	C6	C5	H6	180.0°	180.0°
C1	C6	C5	H5	179.4°	180.0°
C6	C1	C13	N14	29.4°	0.3°
C6	C1	C13	N15	151.6°	179.7°
C13	C1	C2	C3	178.5°	179.7°
C13	C1	C2	H2	1.5°	0.3°
C13	C1	C6	C5	178.3°	179.7°
C13	C1	C6	H6	1.7°	0.2°
C1	C13	N14	N15	179.0°	180.0°
C1	C13	N14	H141	179.0°	0.0°
C1	C13	N14	H142	1.0°	180.0°
C1	C13	N15	H151	178.9°	180.0°
C2	C3	C4	C10	179.5°	179.9°
C2	C3	C4	C5	0.2°	0.0°
C2	C3	C4	N12	179.2°	180.0°
C2	C3	C10	C11	179.2°	180.0°
C2	C3	C10	H10	0.8°	0.0°
H2	C2	C3	C4	179.8°	179.9°
H2	C2	C3	C10	0.9°	0.0°
C3	C4	C5	N12	178.8°	180.0°
C3	C4	C5	C6	0.4°	0.0°
C3	C4	C5	H5	179.6°	180.0°
C4	C3	C10	C11	0.2°	0.1°
C4	C3	C10	H10	179.8°	180.0°
C3	C4	N12	C11	0.3°	0.0°
C3	C4	N12	H1	179.7°	180.0°
C10	C3	C4	C5	179.4°	180.0°
C10	C3	C4	N12	0.3°	0.1°
C3	C10	C11	H10	180.0°	179.9°
C3	C10	C11	N12	0.0°	0.1°
C3	C10	C11	C17	178.5°	180.0°
C4	C5	C6	H5	180.0°	180.0°
C4	C5	C6	H6	179.4°	180.0°
C5	C4	N12	C11	179.2°	180.0°
C5	C4	N12	H1	0.8°	0.0°
N12	C4	C5	C6	179.2°	180.0°
N12	C4	C5	H5	0.8°	0.1°
C4	N12	C11	C10	0.2°	0.0°
C4	N12	C11	H1	180.0°	180.0°
C4	N12	C11	C17	178.8°	180.0°
H5	C5	C6	H6	0.6°	0.1°
C10	C11	N12	C17	178.6°	179.9°
C10	C11	C17	O18	83.3°	24.6°
C10	C11	C17	N19	96.6°	155.5°
C10	C11	N12	H1	179.8°	180.0°
H10	C10	C11	N12	180.0°	180.0°
H10	C10	C11	C17	1.5°	0.0°
N12	C11	C17	O18	98.4°	155.5°
N12	C11	C17	N19	81.7°	24.4°
C11	C17	O18	N19	179.9°	179.9°
C11	C17	N19	C20	179.5°	173.2°
C11	C17	N19	C24	0.5°	6.5°
C17	C11	N12	H1	1.2°	0.0°
C13	N14	H141	H142	180.0°	180.0°
N14	C13	N15	H151	0.0°	0.1°
N15	C13	N14	H141	0.0°	180.0°
N15	C13	N14	H142	180.0°	0.0°
O18	C17	N19	C20	0.5°	6.8°
O18	C17	N19	C24	179.4°	173.5°
C17	N19	C20	C24	179.0°	179.7°
C17	N19	C20	C21	107.9°	126.4°
C17	N19	C20	H201	11.0°	6.6°
C17	N19	C20	H202	133.3°	113.8°
C17	N19	C24	C23	106.1°	126.4°
C17	N19	C24	H241	134.8°	113.8°
C17	N19	C24	H242	13.0°	6.7°
N19	C20	C21	H201	118.9°	119.8°
N19	C20	C21	H202	118.8°	119.8°
N19	C20	H201	H202	123.2°	120.4°
N19	C20	C21	C22	57.9°	54.6°
N19	C20	C21	H211	62.2°	65.3°
N19	C20	C21	H212	177.9°	174.6°
C20	N19	C24	C23	72.9°	53.9°
C20	N19	C24	H241	46.1°	65.9°
C20	N19	C24	H242	168.0°	173.6°
C24	N19	C20	C21	71.2°	53.9°
C24	N19	C20	H201	170.0°	173.7°
C24	N19	C20	H202	47.7°	65.9°
N19	C24	C23	C22	60.0°	54.8°
N19	C24	C23	H241	119.0°	119.8°
N19	C24	C23	H242	119.1°	119.7°
N19	C24	C23	H231	60.1°	65.1°
N19	C24	C23	H232	180.0°	174.7°
N19	C24	H241	H242	122.7°	120.4°
C21	C20	H201	H202	123.3°	120.3°
C20	C21	C22	H211	120.0°	119.9°
C20	C21	C22	H212	120.0°	120.0°
C20	C21	H211	H212	119.9°	120.1°
C20	C21	C22	C23	54.5°	61.4°
C20	C21	C22	C33	177.5°	178.6°
C20	C21	C22	H22	63.3°	58.7°
H201	C20	C21	C22	176.7°	174.4°
H201	C20	C21	H211	56.7°	54.5°
H201	C20	C21	H212	63.2°	65.7°
H202	C20	C21	C22	61.0°	65.2°
H202	C20	C21	H211	179.0°	174.9°
H202	C20	C21	H212	59.0°	54.7°
C22	C21	H211	H212	119.9°	120.1°
C21	C22	C23	C33	125.3°	120.0°
C21	C22	C23	H22	118.3°	120.1°
C21	C22	C33	H22	119.4°	120.0°
C21	C22	C23	C24	55.5°	61.5°
C21	C22	C23	H231	64.5°	58.5°
C21	C22	C23	H232	175.6°	178.7°
C21	C22	C33	C35	171.0°	175.0°
C21	C22	C33	H331	68.7°	65.0°
C21	C22	C33	H332	50.8°	55.0°
H211	C21	C22	C23	65.5°	58.6°
H211	C21	C22	C33	57.5°	61.5°
H211	C21	C22	H22	176.6°	178.6°
H212	C21	C22	C23	174.5°	178.7°
H212	C21	C22	C33	62.5°	58.6°
H212	C21	C22	H22	56.7°	61.3°
C23	C22	C33	H22	116.2°	119.9°
C22	C23	C24	H231	120.0°	119.9°
C22	C23	C24	H232	120.1°	119.9°
C22	C23	H231	H232	119.8°	120.2°
C22	C23	C24	H241	59.1°	64.9°
C22	C23	C24	H242	179.1°	174.5°
C23	C22	C33	C35	64.6°	64.9°
C23	C22	C33	H331	55.6°	55.1°
C23	C22	C33	H332	175.1°	175.1°
C33	C22	C23	C24	179.1°	178.5°
C33	C22	C23	H231	60.8°	61.5°
C33	C22	C23	H232	59.1°	58.7°
C22	C33	C35	H331	120.3°	120.0°
C22	C33	C35	H332	120.2°	120.0°
C22	C33	H331	H332	119.3°	120.0°
C22	C33	C35	C38	98.9°	90.0°
C22	C33	C35	C42	80.9°	90.3°
H22	C22	C23	C24	62.7°	58.6°
H22	C22	C23	H231	177.2°	178.6°
H22	C22	C23	H232	57.4°	61.2°
H22	C22	C33	C35	51.6°	55.0°
H22	C22	C33	H331	171.9°	175.0°
H22	C22	C33	H332	68.6°	65.0°
C24	C23	H231	H232	119.8°	120.1°
C23	C24	H241	H242	122.7°	120.5°
H231	C23	C24	H241	179.1°	175.1°
H231	C23	C24	H242	59.0°	54.6°
H232	C23	C24	H241	61.0°	55.0°
H232	C23	C24	H242	60.9°	65.6°
C35	C33	H331	H332	119.3°	120.0°
C33	C35	C38	C42	179.9°	179.7°
C33	C35	C38	C39	179.7°	180.0°
C33	C35	C38	H38	0.2°	0.1°
C33	C35	C42	C41	179.7°	179.8°
C33	C35	C42	H42	0.3°	0.0°
H331	C33	C35	C38	21.3°	30.0°
H331	C33	C35	C42	158.8°	149.7°
H332	C33	C35	C38	140.8°	150.0°
H332	C33	C35	C42	39.3°	29.7°
C35	C38	C39	H38	180.0°	179.9°
C35	C38	C39	C40	0.0°	0.1°
C35	C38	C39	H39	180.0°	180.0°
C38	C35	C42	C41	0.1°	0.6°
C38	C35	C42	H42	179.8°	179.7°
C42	C35	C38	C39	0.1°	0.4°
C42	C35	C38	H38	179.9°	179.8°
C35	C42	C41	C40	0.1°	0.5°
C35	C42	C41	H42	180.0°	179.7°
C35	C42	C41	H41	179.9°	179.7°
C38	C39	C40	H39	180.0°	179.9°
C38	C39	C40	C41	0.0°	0.0°
C38	C39	C40	H40	180.0°	180.0°
H38	C38	C39	C40	180.0°	180.0°
H38	C38	C39	H39	0.0°	0.1°
C39	C40	C41	H40	180.0°	180.0°
C39	C40	C41	C42	0.0°	0.2°
C39	C40	C41	H41	180.0°	180.0°
H39	C39	C40	C41	180.0°	180.0°
H39	C39	C40	H40	0.0°	0.1°
C40	C41	C42	H41	180.0°	179.8°
C40	C41	C42	H42	179.9°	179.8°
H40	C40	C41	C42	180.0°	179.8°
H40	C40	C41	H41	0.0°	0.0°
H41	C41	C42	H42	0.1°	0.0°

Definition date:	1999-10-11
Last modified:	2021-04-19
Release status:	REL
Processing site:	EBI
Derived from:	1D4P